#
# Generated from file chem.inp
# by ck2cti on Wed Apr 17 12:51:34 2013
#
# Transport data from file tran.dat.
units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
ideal_gas(name = "gas",
elements = " H C O N Ar He ",
species = """ AR N2 He C2H5OH O2 CH3OH CO2 H2O O H
OH H2 HO2 H2O2 CH4 C2H2 C2H4 C2H6 C3H4-A C3H6
C4H2 CO CH2O CH2CO CH CH2 CH2(S) CH3 C2H C2H3
C2H5 C3H2 C3H3 C4H3-I HCO CH3O CH2OH HCCO CH2CHO C3H5-A
C4H10 CH3CHO PC4H9 SC4H9 PC4H9O2 SC4H9O2 C3H5O2 C3H4-P SC2H4OH C2H3O1-2
CH3CHCO CH3O2 C3H2(1) PC2H4OH CH3CO C2H5O C2H4O1-2 C4H612 IC3H7 C2H5O3J
C4H8-1 C4H71-3 C4H6 H2CC C3H5-T CH3O2H CH3CO3 C CH3CO3H C2H5O2
CH3CO2 C2H4O2H ethenol C4H5-I vinoxyperoxy C4H4 C4H8-2 C4H3-N C4H5-N C3H5-S
C2H5CHCO C2H3CO C3H4OJJ C2H3CHO C3H5O2J C3H4JJ CC3H4 C4H7O2J(1) CHO4J HOCO
C3H8 CH2CHOO NC3H7 IC3H6CO C4H7O2J(2) IC3H7O2 C3H3O2J(1) C3H3O2J(2) """,
reactions = "all",
transport = "Mix",
initial_state = state(temperature = 300.0,
pressure = OneAtm) )
#-------------------------------------------------------------------------------
# Species data
#-------------------------------------------------------------------------------
species(name = "AR",
atoms = " Ar:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+000, 0.000000000E+000,
0.000000000E+000, 0.000000000E+000, 0.000000000E+000,
-7.453750000E+002, 4.379674900E+000] ),
NASA( [ 1000.00, 6000.00], [ 2.500000000E+000, 0.000000000E+000,
0.000000000E+000, 0.000000000E+000, 0.000000000E+000,
-7.453750000E+002, 4.379674900E+000] )
),
transport = gas_transport(
geom = "atom",
diam = 3.33,
well_depth = 136.50),
note = "L 6/88"
)
species(name = "N2",
atoms = " N:2 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 3.531005280E+000, -1.236609880E-004,
-5.029994330E-007, 2.435306120E-009, -1.408812350E-012,
-1.046976280E+003, 2.967470380E+000] ),
NASA( [ 1000.00, 6000.00], [ 2.952576370E+000, 1.396900400E-003,
-4.926316030E-007, 7.860101950E-011, -4.607552040E-015,
-9.239486880E+002, 5.871887620E+000] )
),
transport = gas_transport(
geom = "linear",
diam = 3.62,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4.00),
note = "G 8/02"
)
species(name = "He",
atoms = " He:1 ",
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+000, 0.000000000E+000,
0.000000000E+000, 0.000000000E+000, 0.000000000E+000,
-7.453750000E+002, 9.287239740E-001] ),
NASA( [ 1000.00, 6000.00], [ 2.500000000E+000, 0.000000000E+000,
0.000000000E+000, 0.000000000E+000, 0.000000000E+000,
-7.453750000E+002, 9.287239740E-001] )
),
transport = gas_transport(
geom = "atom",
diam = 2.58,
well_depth = 10.20),
note = "REF ELEMENT"
)
species(name = "C2H5OH",
atoms = " C:2 H:6 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.760295810E+000, 5.213194790E-003,
4.042353730E-005, -5.061807480E-008, 1.814321040E-011,
-3.001123020E+004, 9.237238050E+000] ),
NASA( [ 995.00, 5000.00], [ 6.626959580E+000, 1.448927610E-002,
-4.915131970E-006, 7.659121350E-010, -4.485490620E-014,
-3.161142850E+004, -9.752699690E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.20,
well_depth = 286.26,
rot_relax = 1.00)
)
species(name = "O2",
atoms = " O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.548699860E+000, -1.287970200E-003,
5.827008810E-006, -5.764001130E-009, 1.864182790E-012,
-1.042284730E+003, 4.622881760E+000] ),
NASA( [ 995.00, 5000.00], [ 3.275734920E+000, 1.377501010E-003,
-5.550933550E-007, 9.576621360E-011, -5.988862550E-015,
-1.065595520E+003, 5.548323760E+000] )
),
transport = gas_transport(
geom = "linear",
diam = 3.46,
well_depth = 107.40,
polar = 1.60,
rot_relax = 3.80)
)
species(name = "CH3OH",
atoms = " C:1 H:4 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 4.086961270E+000, -3.151116150E-003,
3.359107120E-005, -3.568536660E-008, 1.191807550E-011,
-2.547611170E+004, 5.289160040E+000] ),
NASA( [ 995.00, 5000.00], [ 3.497355110E+000, 1.040351940E-002,
-3.702446620E-006, 5.970199470E-010, -3.582411410E-014,
-2.591246750E+004, 5.348484500E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.63,
well_depth = 481.80,
rot_relax = 1.00)
)
species(name = "CO2",
atoms = " C:1 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.396997760E+000, 1.185279600E-003,
1.145176150E-005, -1.503506360E-008, 5.541625370E-012,
-4.846360060E+004, 5.612703330E+000] ),
NASA( [ 995.00, 5000.00], [ 4.771874210E+000, 2.507537520E-003,
-8.664320800E-007, 1.355532880E-010, -7.933189790E-015,
-4.907628400E+004, -2.717250500E+000] )
),
transport = gas_transport(
geom = "linear",
diam = 3.76,
well_depth = 244.00,
polar = 2.65,
rot_relax = 2.10)
)
species(name = "H2O",
atoms = " H:2 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.958323120E+000, -3.209261520E-004,
1.819823120E-006, -1.614748130E-010, -3.053722230E-013,
-3.026405250E+004, 1.701701370E-001] ),
NASA( [ 995.00, 5000.00], [ 2.831101260E+000, 2.780389930E-003,
-6.995889170E-007, 8.218250940E-011, -3.711562450E-015,
-2.996893110E+004, 5.958498520E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 2.61,
well_depth = 572.40,
dipole = 1.84,
rot_relax = 4.00)
)
species(name = "O",
atoms = " O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 2.500000000E+000, 4.499685620E-016,
-1.264553560E-018, 1.311863620E-021, -4.545624320E-025,
2.921990280E+004, 5.123912800E+000] ),
NASA( [ 995.00, 5000.00], [ 2.500000000E+000, 1.948479790E-016,
-1.105439140E-019, 2.318741130E-023, -1.270397880E-027,
2.921990280E+004, 5.123912800E+000] )
),
transport = gas_transport(
geom = "atom",
diam = 2.75,
well_depth = 80.00)
)
species(name = "H",
atoms = " H:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 2.500000000E+000, 4.499685620E-016,
-1.264553560E-018, 1.311863620E-021, -4.545624320E-025,
2.547065760E+004, -4.493057990E-001] ),
NASA( [ 995.00, 5000.00], [ 2.500000000E+000, 1.948479790E-016,
-1.105439140E-019, 2.318741130E-023, -1.270397880E-027,
2.547065760E+004, -4.493057990E-001] )
),
transport = gas_transport(
geom = "atom",
diam = 2.05,
well_depth = 145.00)
)
species(name = "OH",
atoms = " H:1 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.478471730E+000, 1.295520780E-003,
-4.568353040E-006, 5.524977190E-009, -2.031950290E-012,
3.667044560E+003, 2.047618420E+000] ),
NASA( [ 995.00, 5000.00], [ 2.931194050E+000, 9.440094570E-004,
-1.920999860E-007, 1.592604710E-011, -3.628905890E-016,
3.902272190E+003, 5.319917020E+000] )
),
transport = gas_transport(
geom = "linear",
diam = 2.75,
well_depth = 80.00)
)
species(name = "H2",
atoms = " H:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.402557810E+000, 1.017215580E-004,
-1.620099630E-007, 5.792221530E-010, -2.622267970E-013,
-1.019112660E+003, -3.700411020E+000] ),
NASA( [ 995.00, 5000.00], [ 3.235978650E+000, 3.418720040E-004,
1.234078580E-007, -4.578007340E-011, 3.786377070E-015,
-9.647000690E+002, -2.790751500E+000] )
),
transport = gas_transport(
geom = "linear",
diam = 2.92,
well_depth = 38.00,
polar = 0.79,
rot_relax = 280.00)
)
species(name = "HO2",
atoms = " H:1 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.959686290E+000, -2.131140540E-003,
1.302379370E-005, -1.372190910E-008, 4.621917570E-012,
3.328693060E+002, 5.158005480E+000] ),
NASA( [ 995.00, 5000.00], [ 3.938919380E+000, 2.491342170E-003,
-7.868948750E-007, 1.154254990E-010, -6.444837760E-015,
1.122965440E+002, 4.128965530E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.46,
well_depth = 107.40,
rot_relax = 1.00)
)
species(name = "H2O2",
atoms = " H:2 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.898271640E+000, 1.990399330E-003,
9.358920350E-006, -1.207509540E-008, 4.363022240E-012,
-1.765325590E+004, 5.079407920E+000] ),
NASA( [ 995.00, 5000.00], [ 4.678393840E+000, 3.947394450E-003,
-1.268801260E-006, 1.892524480E-010, -1.072196490E-014,
-1.806063990E+004, 5.270043180E-002] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.46,
well_depth = 107.40,
rot_relax = 3.80)
)
species(name = "CH4",
atoms = " C:1 H:4 ",
thermo = (
NASA( [ 250.00, 995.00], [ 4.134293470E+000, -5.991593060E-003,
2.933305510E-005, -2.681765030E-008, 8.177585960E-012,
-1.014837230E+004, -4.412553440E-001] ),
NASA( [ 995.00, 5000.00], [ 1.303830640E+000, 1.063121700E-002,
-3.631403410E-006, 5.650798430E-010, -3.303348740E-014,
-9.844720240E+003, 1.189538660E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.75,
well_depth = 141.40,
polar = 2.60,
rot_relax = 13.00)
)
species(name = "C2H2",
atoms = " C:2 H:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.154642390E+000, 5.670770880E-003,
6.597426360E-006, -1.204539220E-008, 4.843319060E-012,
2.621310660E+004, 4.298614520E+000] ),
NASA( [ 995.00, 5000.00], [ 5.456511940E+000, 3.505551610E-003,
-8.237277940E-007, 8.562240480E-011, -3.192495090E-015,
2.540411350E+004, -8.558384290E+000] )
),
transport = gas_transport(
geom = "linear",
diam = 4.10,
well_depth = 209.00,
rot_relax = 2.50)
)
species(name = "C2H4",
atoms = " C:2 H:4 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.908494300E+000, -6.619733600E-003,
4.937512610E-005, -5.363889060E-008, 1.832008430E-011,
5.102886070E+003, 4.320807370E+000] ),
NASA( [ 995.00, 5000.00], [ 4.533705690E+000, 9.573087130E-003,
-3.234088540E-006, 5.016234030E-010, -2.924956200E-014,
4.052407450E+003, -3.345717900E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.97,
well_depth = 280.80,
rot_relax = 1.50)
)
species(name = "C2H6",
atoms = " C:2 H:6 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.973601580E+000, -3.063020330E-003,
5.077254180E-005, -5.606735370E-008, 1.912235160E-011,
-1.148028150E+004, 4.036891340E+000] ),
NASA( [ 995.00, 5000.00], [ 4.314329310E+000, 1.479651410E-002,
-5.137772670E-006, 8.131926230E-010, -4.814475820E-014,
-1.250004230E+004, -2.388707670E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.30,
well_depth = 252.30,
rot_relax = 1.50)
)
species(name = "C3H4-A",
atoms = " C:3 H:4 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.650570010E+000, 3.676769940E-003,
3.527711510E-005, -4.492470350E-008, 1.632075670E-011,
2.119872400E+004, 6.760088410E+000] ),
NASA( [ 995.00, 5000.00], [ 7.012024650E+000, 9.647071380E-003,
-3.093206250E-006, 4.606653020E-010, -2.604927100E-014,
1.956524470E+004, -1.428691320E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.83,
well_depth = 321.00,
rot_relax = 1.00)
)
species(name = "C3H6",
atoms = " C:3 H:6 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.786947470E+000, 3.238474320E-003,
4.678208380E-005, -5.664497410E-008, 2.006963630E-011,
7.344679000E+002, 7.859350810E+000] ),
NASA( [ 995.00, 5000.00], [ 6.337276660E+000, 1.536947440E-002,
-5.247044640E-006, 8.206311660E-010, -4.817252730E-014,
-8.811580560E+002, -9.999884470E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.98,
well_depth = 266.80,
rot_relax = 1.00)
)
species(name = "C4H2",
atoms = " C:4 H:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 2.916031640E+000, 2.245815890E-002,
-1.464915920E-005, 5.042679560E-010, 2.051618280E-012,
5.354567860E+004, 6.978059310E+000] ),
NASA( [ 995.00, 5000.00], [ 9.284437990E+000, 5.288709610E-003,
-1.476309870E-006, 1.939164880E-010, -9.837649190E-015,
5.186092620E+004, -2.581149410E+001] )
),
transport = gas_transport(
geom = "linear",
diam = 5.18,
well_depth = 357.00,
rot_relax = 1.00)
)
species(name = "CO",
atoms = " C:1 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.564173590E+000, -5.266320670E-004,
1.646956090E-006, -7.693528080E-010, 5.284952400E-014,
-1.434513050E+004, 3.551498870E+000] ),
NASA( [ 995.00, 5000.00], [ 2.882188600E+000, 1.587529700E-003,
-5.943443270E-007, 9.865631420E-011, -6.035879310E-015,
-1.417835140E+004, 6.994357710E+000] )
),
transport = gas_transport(
geom = "linear",
diam = 3.65,
well_depth = 98.10,
polar = 1.95,
rot_relax = 1.80)
)
species(name = "CH2O",
atoms = " C:1 H:2 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 4.158952600E+000, -5.002272920E-003,
2.486007230E-005, -2.448114730E-008, 7.882871650E-012,
-1.425105960E+004, 3.197360870E+000] ),
NASA( [ 995.00, 5000.00], [ 2.894954230E+000, 6.599359900E-003,
-2.458477210E-006, 4.075329070E-010, -2.489428110E-014,
-1.432231130E+004, 7.667109000E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.59,
well_depth = 498.00,
rot_relax = 2.00)
)
species(name = "CH2CO",
atoms = " C:2 H:2 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.765566640E+000, 5.611813880E-003,
1.277574940E-005, -1.933294260E-008, 7.384424360E-012,
-7.187603990E+003, 5.546577580E+000] ),
NASA( [ 995.00, 5000.00], [ 6.221228510E+000, 5.497879690E-003,
-1.761889000E-006, 2.622146210E-010, -1.482334050E-014,
-8.159359060E+003, -8.715687400E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.97,
well_depth = 436.00,
rot_relax = 2.00)
)
species(name = "CH",
atoms = " C:1 H:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.464208150E+000, 4.098644690E-004,
-1.860678960E-006, 3.249968540E-009, -1.368202340E-012,
7.079468640E+004, 2.206944720E+000] ),
NASA( [ 995.00, 5000.00], [ 2.603903420E+000, 1.657402830E-003,
-4.085513810E-007, 4.415299460E-011, -1.747741040E-015,
7.107534240E+004, 6.903108600E+000] )
),
transport = gas_transport(
geom = "linear",
diam = 2.75,
well_depth = 80.00)
)
species(name = "CH2",
atoms = " C:1 H:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.942798300E+000, -2.498828210E-004,
4.726648700E-006, -4.373315060E-009, 1.327324830E-012,
4.598327890E+004, 8.147320970E-001] ),
NASA( [ 995.00, 5000.00], [ 3.466233930E+000, 2.498719310E-003,
-6.722900110E-007, 8.507567450E-011, -4.165058970E-015,
4.603688870E+004, 2.904331570E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.80,
well_depth = 144.00)
)
species(name = "CH2(S)",
atoms = " C:1 H:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 4.052125570E+000, -1.210455550E-003,
5.508036930E-006, -4.032741870E-009, 9.860374260E-013,
5.050256840E+004, -1.840418680E-001] ),
NASA( [ 995.00, 5000.00], [ 2.839488890E+000, 3.426727940E-003,
-1.124323980E-006, 1.709591260E-010, -9.849437110E-015,
5.075565240E+004, 5.719290610E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.80,
well_depth = 144.00)
)
species(name = "CH3",
atoms = " C:1 H:3 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.954874710E+000, -8.015374960E-005,
1.023711840E-005, -1.031756220E-008, 3.295967810E-012,
1.641826490E+004, 4.494569120E-001] ),
NASA( [ 995.00, 5000.00], [ 3.293572440E+000, 5.173425370E-003,
-1.594690940E-006, 2.307216550E-010, -1.278395890E-014,
1.642139350E+004, 2.990990010E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.80,
well_depth = 144.00)
)
species(name = "C2H",
atoms = " C:2 H:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.378050070E+000, 8.956893540E-003,
-1.501821410E-005, 1.331282200E-008, -4.271140890E-012,
6.679400330E+004, 4.294603260E+000] ),
NASA( [ 995.00, 5000.00], [ 3.814483160E+000, 3.440586650E-003,
-1.031602880E-006, 1.425074900E-010, -7.563368930E-015,
6.689338300E+004, 3.127042040E+000] )
),
transport = gas_transport(
geom = "linear",
diam = 4.10,
well_depth = 209.00,
rot_relax = 2.50)
)
species(name = "C2H3",
atoms = " C:2 H:3 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.845842510E+000, -2.844959660E-003,
3.268237590E-005, -3.686151560E-008, 1.280867620E-011,
3.480370620E+004, 5.909344130E+000] ),
NASA( [ 995.00, 5000.00], [ 4.943680310E+000, 6.481727350E-003,
-2.089901900E-006, 3.126502090E-010, -1.773840200E-014,
3.390502560E+004, -2.799583830E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.10,
well_depth = 209.00,
rot_relax = 1.00)
)
species(name = "C2H5",
atoms = " C:2 H:5 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.935858410E+000, -1.413613830E-003,
3.988044650E-005, -4.486640180E-008, 1.543027430E-011,
1.288726360E+004, 6.305350060E+000] ),
NASA( [ 995.00, 5000.00], [ 4.593208900E+000, 1.184362370E-002,
-4.072904810E-006, 6.403697710E-010, -3.773590540E-014,
1.196932060E+004, -8.179494590E-001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.30,
well_depth = 252.30,
rot_relax = 1.50)
)
species(name = "C3H2",
atoms = " C:3 H:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.799757610E+000, -4.357922640E-003,
4.350153580E-005, -5.056754740E-008, 1.790238230E-011,
5.613006090E+004, 6.529473170E+000] ),
NASA( [ 995.00, 5000.00], [ 6.394674000E+000, 5.472680490E-003,
-1.862216030E-006, 2.899888320E-010, -1.692405220E-014,
5.461057080E+004, -1.101698690E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.63,
well_depth = 330.00,
rot_relax = 1.00)
)
species(name = "C3H3",
atoms = " C:3 H:3 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.609743130E+000, 1.220803270E-002,
4.526378310E-006, -1.418548820E-008, 6.160089840E-012,
4.073695300E+004, 6.212027740E+000] ),
NASA( [ 995.00, 5000.00], [ 7.519855080E+000, 6.503220420E-003,
-1.968934510E-006, 2.798700920E-010, -1.525652700E-014,
3.946308120E+004, -1.512354960E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.76,
well_depth = 252.00,
rot_relax = 1.00)
)
species(name = "C4H3-I",
atoms = " C:4 H:3 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.626479500E+000, 2.342790070E-002,
-1.628361740E-005, 3.394916920E-009, 7.438729850E-013,
5.777121730E+004, 8.404847710E+000] ),
NASA( [ 995.00, 5000.00], [ 8.787754880E+000, 8.626093330E-003,
-2.933948660E-006, 4.563401480E-010, -2.668776310E-014,
5.644971230E+004, -1.794884080E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.18,
well_depth = 357.00,
rot_relax = 1.00)
)
species(name = "HCO",
atoms = " C:1 H:1 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 4.095471150E+000, -2.242534720E-003,
1.163219560E-005, -1.135696420E-008, 3.624292120E-012,
3.846843430E+003, 3.886979390E+000] ),
NASA( [ 995.00, 5000.00], [ 3.388245130E+000, 3.473708860E-003,
-1.316227170E-006, 2.202689900E-010, -1.353621090E-014,
3.845345950E+003, 6.580670810E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.59,
well_depth = 498.00)
)
species(name = "CH3O",
atoms = " C:1 H:3 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 4.084447720E+000, -7.089807680E-003,
4.034185340E-005, -4.206521010E-008, 1.405903230E-011,
7.774090630E+002, 4.868321470E+000] ),
NASA( [ 995.00, 5000.00], [ 3.596749920E+000, 8.260391340E-003,
-2.982748560E-006, 4.851851360E-010, -2.926386170E-014,
2.116017550E+002, 3.887929420E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.69,
well_depth = 417.00,
dipole = 1.70,
rot_relax = 2.00)
)
species(name = "CH2OH",
atoms = " C:1 H:3 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.895957870E+000, 4.862760940E-003,
7.824435070E-006, -1.156690230E-008, 4.289656820E-012,
-3.186023570E+003, 5.429231040E+000] ),
NASA( [ 995.00, 5000.00], [ 4.860036740E+000, 6.200200320E-003,
-2.050124420E-006, 3.139707990E-010, -1.817563490E-014,
-3.635954070E+003, -5.138823810E-001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.69,
well_depth = 417.00,
dipole = 1.70,
rot_relax = 2.00)
)
species(name = "HCCO",
atoms = " C:2 H:1 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.290511310E+000, 9.257277230E-003,
-2.307504820E-006, -4.306720650E-009, 2.452491280E-012,
1.996980800E+004, 8.293259840E+000] ),
NASA( [ 995.00, 5000.00], [ 6.138383370E+000, 3.095732940E-003,
-9.886938280E-007, 1.491942590E-010, -8.563033610E-015,
1.914133650E+004, -6.747045970E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 2.50,
well_depth = 150.00,
rot_relax = 1.00)
)
species(name = "CH2CHO",
atoms = " C:2 H:3 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.980850000E+000, 5.896310840E-003,
1.541666190E-005, -2.151549880E-008, 7.911848330E-012,
1.471429110E+003, 7.253720400E+000] ),
NASA( [ 995.00, 5000.00], [ 5.631744120E+000, 8.744938350E-003,
-3.176101560E-006, 5.212744110E-010, -3.168431040E-014,
6.733222570E+002, -3.062205870E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.97,
well_depth = 436.00,
rot_relax = 2.00)
)
species(name = "C3H5-A",
atoms = " C:3 H:5 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.519370560E+000, 2.528966410E-003,
4.932352880E-005, -6.159569020E-008, 2.228561120E-011,
1.893693600E+004, 8.470105500E+000] ),
NASA( [ 995.00, 5000.00], [ 7.950569650E+000, 1.115346590E-002,
-3.531634080E-006, 5.183072080E-010, -2.892514940E-014,
1.674628270E+004, -1.946248310E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.85,
well_depth = 260.00,
rot_relax = 1.00)
)
species(name = "C4H10",
atoms = " C:4 H:10 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.692843980E+000, 2.027913100E-002,
3.898769640E-005, -5.744149870E-008, 2.142534540E-011,
-1.735815350E+004, 8.730048600E+000] ),
NASA( [ 995.00, 5000.00], [ 8.957466230E+000, 2.559838090E-002,
-8.952805870E-006, 1.425236590E-009, -8.476298090E-014,
-1.971689540E+004, -2.323039030E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.48,
well_depth = 320.65,
rot_relax = 1.00)
)
species(name = "CH3CHO",
atoms = " C:2 H:4 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 4.009324850E+000, 1.879853460E-003,
3.382845680E-005, -4.044362160E-008, 1.421876510E-011,
-2.149151120E+004, 7.161286480E+000] ),
NASA( [ 995.00, 5000.00], [ 5.416368970E+000, 1.168785320E-002,
-4.268722060E-006, 6.997110900E-010, -4.243458030E-014,
-2.253708880E+004, -3.466784660E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.97,
well_depth = 436.00,
rot_relax = 2.00)
)
species(name = "PC4H9",
atoms = " C:4 H:9 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.575037600E+000, 1.918803800E-002,
3.772707800E-005, -5.661526550E-008, 2.134913440E-011,
7.570956680E+003, 1.221405980E+001] ),
NASA( [ 995.00, 5000.00], [ 9.613592780E+000, 2.208482600E-002,
-7.599813990E-006, 1.195954020E-009, -7.053965990E-014,
5.024101440E+003, -2.364763160E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.18,
well_depth = 357.00,
rot_relax = 1.00)
)
species(name = "SC4H9",
atoms = " C:4 H:9 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.752919660E+000, 1.523079970E-002,
4.457364000E-005, -6.100808250E-008, 2.234049570E-011,
6.281830090E+003, 1.236858910E+001] ),
NASA( [ 995.00, 5000.00], [ 8.273845210E+000, 2.368834950E-002,
-8.321915050E-006, 1.328656640E-009, -7.916706840E-014,
4.063729080E+003, -1.604462790E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.18,
well_depth = 357.00,
rot_relax = 1.00)
)
species(name = "PC4H9O2",
atoms = " C:4 H:9 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.878876590E+000, 3.419303710E-002,
1.859400840E-005, -4.566136630E-008, 1.893188730E-011,
-9.683556140E+003, 1.427414290E+001] ),
NASA( [ 995.00, 5000.00], [ 1.328490510E+001, 2.458420010E-002,
-9.435761760E-006, 1.602666410E-009, -9.957013310E-014,
-1.295162610E+004, -3.807349130E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 6.07,
well_depth = 285.50,
rot_relax = 1.00)
)
species(name = "SC4H9O2",
atoms = " C:4 H:9 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.190226800E+000, 3.752450560E-002,
1.267946300E-005, -4.007940600E-008, 1.719103050E-011,
-1.178333680E+004, 1.641863170E+001] ),
NASA( [ 995.00, 5000.00], [ 1.323667050E+001, 2.424373520E-002,
-8.160499490E-006, 1.259068800E-009, -7.315841610E-014,
-1.512452200E+004, -3.874243520E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 6.03,
well_depth = 294.07,
rot_relax = 1.00)
)
species(name = "C3H5O2",
atoms = " C:3 H:5 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.584458970E+000, 2.046367480E-002,
1.754200330E-005, -3.554747230E-008, 1.441368180E-011,
8.598484910E+003, 1.351927960E+001] ),
NASA( [ 995.00, 5000.00], [ 1.029760610E+001, 1.447171900E-002,
-5.073789830E-006, 8.089527110E-010, -4.814397060E-014,
6.223172270E+003, -2.405699770E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.56,
well_depth = 288.06,
rot_relax = 1.00)
)
species(name = "C3H4-P",
atoms = " C:3 H:4 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.718476550E+000, 6.553409150E-003,
2.449898280E-005, -3.306926990E-008, 1.215015520E-011,
2.072784700E+004, 5.721941600E+000] ),
NASA( [ 995.00, 5000.00], [ 6.449715280E+000, 1.031844340E-002,
-3.403512050E-006, 5.167586020E-010, -2.965332830E-014,
1.945437730E+004, -1.110896470E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.76,
well_depth = 324.63,
rot_relax = 1.00)
)
species(name = "SC2H4OH",
atoms = " C:2 H:5 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.771647770E+000, 9.576065390E-003,
2.180905030E-005, -3.177827400E-008, 1.189989830E-011,
-8.251665450E+003, 9.207253440E+000] ),
NASA( [ 995.00, 5000.00], [ 6.947858500E+000, 1.176040230E-002,
-4.024227970E-006, 6.315405850E-010, -3.718752620E-014,
-9.623988370E+003, -9.819930910E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.13,
well_depth = 282.96,
rot_relax = 1.00)
)
species(name = "C2H3O1-2",
atoms = " C:2 H:3 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.693779600E+000, -5.661944010E-003,
5.567805420E-005, -6.420624560E-008, 2.264505230E-011,
1.888685320E+004, 9.060602170E+000] ),
NASA( [ 995.00, 5000.00], [ 6.740610980E+000, 7.482039740E-003,
-2.413934600E-006, 3.603443990E-010, -2.036719170E-014,
1.702346260E+004, -1.193999450E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.62,
well_depth = 329.33,
rot_relax = 1.00)
)
species(name = "CH3CHCO",
atoms = " C:3 H:4 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.809916140E+000, 1.084814370E-002,
2.085577990E-005, -3.144384850E-008, 1.185902840E-011,
-9.363062430E+003, 8.894509960E+000] ),
NASA( [ 995.00, 5000.00], [ 7.137129260E+000, 1.254172980E-002,
-4.412975500E-006, 7.051717330E-010, -4.203757380E-014,
-1.077119200E+004, -1.088934600E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.62,
well_depth = 290.78,
rot_relax = 1.00)
)
species(name = "CH3O2",
atoms = " C:1 H:3 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.939996010E+000, 8.230927160E-004,
2.984774510E-005, -3.558818960E-008, 1.255170430E-011,
2.314151260E+002, 8.681500820E+000] ),
NASA( [ 995.00, 5000.00], [ 5.380588250E+000, 8.875797770E-003,
-3.160614720E-006, 5.090761310E-010, -3.050048030E-014,
-7.406184790E+002, -1.705153660E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.94,
well_depth = 277.01,
rot_relax = 1.00)
)
species(name = "C3H2(1)",
atoms = " C:3 H:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.843476190E+000, 2.585693620E-002,
-4.505397150E-005, 3.730388300E-008, -1.134321420E-011,
6.371937620E+004, 4.183438450E+000] ),
NASA( [ 995.00, 5000.00], [ 6.985950160E+000, 5.225661570E-003,
-1.894976130E-006, 3.092230110E-010, -1.874800560E-014,
6.348997950E+004, -8.971789060E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.10,
well_depth = 209.00,
rot_relax = 1.00)
)
species(name = "PC2H4OH",
atoms = " C:2 H:5 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.790719460E+000, 1.500274480E-002,
4.938022720E-006, -1.461675600E-008, 6.113954840E-012,
-4.806805850E+003, 8.759587610E+000] ),
NASA( [ 995.00, 5000.00], [ 6.853718590E+000, 1.182851610E-002,
-4.053416360E-006, 6.374905460E-010, -3.762421580E-014,
-5.868790120E+003, -8.275766710E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.13,
well_depth = 282.96,
rot_relax = 1.00)
)
species(name = "CH3CO",
atoms = " C:2 H:3 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.941794150E+000, 1.442347900E-003,
2.687268380E-005, -3.206971640E-008, 1.127945980E-011,
-2.561535760E+003, 8.252121550E+000] ),
NASA( [ 995.00, 5000.00], [ 5.105427540E+000, 9.076584520E-003,
-3.195664730E-006, 5.106532780E-010, -3.043293410E-014,
-3.402618510E+003, -4.186856120E-001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 3.97,
well_depth = 436.00,
rot_relax = 2.00)
)
species(name = "C2H5O",
atoms = " C:2 H:5 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.843954120E+000, 8.751885610E-003,
2.462645030E-005, -3.408075650E-008, 1.253415020E-011,
-3.230561480E+003, 8.308364720E+000] ),
NASA( [ 995.00, 5000.00], [ 6.541017930E+000, 1.301166350E-002,
-4.560572170E-006, 7.268226260E-010, -4.325001330E-014,
-4.514921490E+003, -8.446735030E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.13,
well_depth = 282.96,
rot_relax = 1.00)
)
species(name = "C2H4O1-2",
atoms = " C:2 H:4 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.733828940E+000, -8.679001340E-003,
7.026707530E-005, -7.897281070E-008, 2.750680220E-011,
-7.423007700E+003, 7.991608280E+000] ),
NASA( [ 995.00, 5000.00], [ 6.392128020E+000, 1.043634840E-002,
-3.473778610E-006, 5.318694030E-010, -3.067647720E-014,
-9.427371290E+003, -1.223338430E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.69,
well_depth = 332.17,
rot_relax = 1.00)
)
species(name = "C4H612",
atoms = " C:4 H:6 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.670967450E+000, 1.292985680E-002,
3.281488590E-005, -4.713705240E-008, 1.760609630E-011,
1.751079570E+004, 9.231415430E+000] ),
NASA( [ 995.00, 5000.00], [ 8.290013460E+000, 1.640075490E-002,
-5.640788130E-006, 8.870559120E-010, -5.228482960E-014,
1.550050780E+004, -1.851232590E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.19,
well_depth = 343.32,
rot_relax = 1.00)
)
species(name = "IC3H7",
atoms = " C:3 H:7 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.905211280E+000, 4.617240760E-003,
4.694060560E-005, -5.663224520E-008, 1.992614270E-011,
9.011165340E+003, 9.420053230E+000] ),
NASA( [ 995.00, 5000.00], [ 5.879445640E+000, 1.835668230E-002,
-6.446791150E-006, 1.028899240E-009, -6.128356800E-014,
7.545208270E+003, -5.486742650E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.98,
well_depth = 266.80,
rot_relax = 1.00)
)
species(name = "C2H5O3J",
atoms = " C:2 H:5 O:3 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.705996740E+000, 2.816399150E-002,
-5.126102930E-006, -1.360780450E-008, 7.213623260E-012,
-2.729803410E+004, 1.199346710E+001] ),
NASA( [ 995.00, 5000.00], [ 1.083202330E+001, 1.383731420E-002,
-5.115183990E-006, 8.473459090E-010, -5.179712240E-014,
-2.942506520E+004, -2.591219090E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.71,
well_depth = 234.92,
rot_relax = 1.00)
)
species(name = "C4H8-1",
atoms = " C:4 H:8 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.605289630E+000, 1.334407940E-002,
4.653726120E-005, -6.345252170E-008, 2.335810290E-011,
-1.971852420E+003, 1.075266770E+001] ),
NASA( [ 995.00, 5000.00], [ 8.894135540E+000, 2.047462120E-002,
-7.010981690E-006, 1.099066510E-009, -6.463355820E-014,
-4.429904670E+003, -2.179931780E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.37,
well_depth = 325.04,
rot_relax = 1.00)
)
species(name = "C4H71-3",
atoms = " C:4 H:7 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.595573410E+000, 1.179609700E-002,
4.609277340E-005, -6.264126950E-008, 2.309669040E-011,
1.466982680E+004, 1.068282420E+001] ),
NASA( [ 995.00, 5000.00], [ 9.005924830E+000, 1.829625050E-002,
-6.291198160E-006, 9.869082420E-010, -5.802418360E-014,
1.219462090E+004, -2.241944100E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.31,
well_depth = 322.50,
rot_relax = 1.00)
)
species(name = "C4H6",
atoms = " C:4 H:6 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.255243350E+000, 4.796258450E-003,
7.131723300E-005, -9.270042530E-008, 3.417543170E-011,
1.168708120E+004, 1.072604300E+001] ),
NASA( [ 995.00, 5000.00], [ 1.195564640E+001, 1.226724230E-002,
-3.931228530E-006, 5.850901620E-010, -3.301439220E-014,
7.854317050E+003, -4.176402580E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.18,
well_depth = 357.00,
rot_relax = 1.00)
)
species(name = "H2CC",
atoms = " C:2 H:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.728891770E+000, -6.853370660E-003,
5.148215730E-005, -5.611888030E-008, 1.918523730E-011,
4.866874870E+004, 6.755123580E+000] ),
NASA( [ 995.00, 5000.00], [ 4.441353190E+000, 9.928360690E-003,
-3.431320120E-006, 5.144972470E-010, -2.885807710E-014,
4.755438870E+004, -1.565646870E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.52,
well_depth = 287.14,
rot_relax = 1.00)
)
species(name = "C3H5-T",
atoms = " C:3 H:5 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.850476700E+000, 6.328487600E-003,
3.017960590E-005, -3.890632760E-008, 1.401902690E-011,
2.881817210E+004, 8.063991780E+000] ),
NASA( [ 995.00, 5000.00], [ 6.158783560E+000, 1.322314470E-002,
-4.595593680E-006, 7.280760340E-010, -4.314310950E-014,
2.755810300E+004, -7.084209790E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.85,
well_depth = 260.00,
rot_relax = 1.00)
)
species(name = "CH3O2H",
atoms = " C:1 H:4 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.812600030E+000, 8.085140890E-003,
1.862417300E-005, -2.729515260E-008, 1.025059350E-011,
-1.707348510E+004, 9.028986540E+000] ),
NASA( [ 995.00, 5000.00], [ 6.637141820E+000, 9.699164140E-003,
-3.358550660E-006, 5.310218780E-010, -3.142404600E-014,
-1.827760410E+004, -7.809805530E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.01,
well_depth = 280.42,
rot_relax = 1.00)
)
species(name = "CH3CO3",
atoms = " C:2 H:3 O:3 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.720066090E+000, 2.226023340E-002,
-1.700305720E-006, -1.445077630E-008, 7.187953170E-012,
-2.091151000E+004, 1.070615030E+001] ),
NASA( [ 995.00, 5000.00], [ 1.011294480E+001, 1.010590910E-002,
-3.796087190E-006, 6.332501170E-010, -3.884780220E-014,
-2.285427920E+004, -2.347338510E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.36,
well_depth = 296.11,
rot_relax = 1.00)
)
species(name = "C",
atoms = " C:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 2.500000000E+000, 4.499685620E-016,
-1.264553560E-018, 1.311863620E-021, -4.545624320E-025,
8.544187340E+004, 4.767733250E+000] ),
NASA( [ 995.00, 5000.00], [ 2.500000000E+000, 1.948479790E-016,
-1.105439140E-019, 2.318741130E-023, -1.270397880E-027,
8.544187340E+004, 4.767733250E+000] )
),
transport = gas_transport(
geom = "atom",
diam = 3.30,
well_depth = 71.40)
)
species(name = "CH3CO3H",
atoms = " C:2 H:4 O:3 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.526775030E+000, 2.067554820E-002,
1.721981450E-005, -3.804639480E-008, 1.585896260E-011,
-4.467769450E+004, 1.112661310E+001] ),
NASA( [ 995.00, 5000.00], [ 1.218383380E+001, 1.023636280E-002,
-3.767794740E-006, 6.199545380E-010, -3.765382660E-014,
-4.760655490E+004, -3.665586940E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.43,
well_depth = 299.94,
rot_relax = 1.00)
)
species(name = "C2H5O2",
atoms = " C:2 H:5 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.688807930E+000, 1.084100240E-002,
3.130488660E-005, -4.481660230E-008, 1.679205320E-011,
-4.310314860E+003, 1.203659120E+001] ),
NASA( [ 995.00, 5000.00], [ 8.321853500E+000, 1.345915030E-002,
-4.664628040E-006, 7.373804920E-010, -4.361103180E-014,
-6.283959010E+003, -1.557648920E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.31,
well_depth = 280.62,
rot_relax = 1.00)
)
species(name = "CH3CO2",
atoms = " C:2 H:3 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.735324680E+000, 4.966158420E-003,
3.400360300E-005, -4.498033920E-008, 1.655835540E-011,
-2.414082250E+004, 1.017744450E+001] ),
NASA( [ 995.00, 5000.00], [ 7.698517640E+000, 9.360832590E-003,
-3.262780840E-006, 5.171456850E-010, -3.061522400E-014,
-2.593580160E+004, -1.397939050E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.96,
well_depth = 324.85,
rot_relax = 1.00)
)
species(name = "C2H4O2H",
atoms = " C:2 H:5 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.614094200E+000, 2.084430570E-002,
4.881980330E-006, -2.047035740E-008, 9.060841200E-012,
4.108702800E+003, 1.291111500E+001] ),
NASA( [ 995.00, 5000.00], [ 9.566399100E+000, 1.186317640E-002,
-4.110964520E-006, 6.508106670E-010, -3.855941040E-014,
2.184198960E+003, -1.949388810E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.31,
well_depth = 280.62,
rot_relax = 1.00)
)
species(name = "ethenol",
atoms = " C:2 H:4 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.520830940E+000, 8.023399190E-003,
2.554816160E-005, -3.735578520E-008, 1.422761920E-011,
-1.658962040E+004, 8.002175550E+000] ),
NASA( [ 995.00, 5000.00], [ 8.289914500E+000, 7.679482800E-003,
-2.315270990E-006, 3.278942650E-010, -1.779725920E-014,
-1.847077150E+004, -1.966572630E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.07,
well_depth = 290.81,
rot_relax = 1.00)
)
species(name = "C4H5-I",
atoms = " C:4 H:5 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.447463290E+000, 1.388072670E-002,
3.003070350E-005, -4.651329130E-008, 1.790353270E-011,
3.652427660E+004, 1.027408420E+001] ),
NASA( [ 995.00, 5000.00], [ 9.770081160E+000, 1.249183040E-002,
-4.096483380E-006, 6.190858860E-010, -3.538213820E-014,
3.407652450E+004, -2.617458670E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.18,
well_depth = 357.00,
rot_relax = 1.00)
)
species(name = "vinoxyperoxy",
atoms = " C:2 H:3 O:3 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.567853290E+000, 2.118428960E-002,
3.992042700E-006, -2.143816760E-008, 9.788033460E-012,
-1.150265480E+004, 1.237410630E+001] ),
NASA( [ 995.00, 5000.00], [ 1.081162310E+001, 9.018727590E-003,
-3.226199800E-006, 5.211830110E-010, -3.128450660E-014,
-1.378353680E+004, -2.675435370E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.43,
well_depth = 275.05,
rot_relax = 1.00)
)
species(name = "C4H4",
atoms = " C:4 H:4 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.478035750E+000, 1.183155130E-002,
2.606113010E-005, -4.033982900E-008, 1.554375520E-011,
3.301307620E+004, 9.154140010E+000] ),
NASA( [ 995.00, 5000.00], [ 9.045417630E+000, 1.038718080E-002,
-3.322126370E-006, 4.918241730E-010, -2.765538010E-014,
3.086866730E+004, -2.288567120E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.18,
well_depth = 357.00,
rot_relax = 1.00)
)
species(name = "C4H8-2",
atoms = " C:4 H:8 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.811685260E+000, 1.198535570E-002,
4.630395340E-005, -6.102754120E-008, 2.211006410E-011,
-2.740035150E+003, 1.002102980E+001] ),
NASA( [ 995.00, 5000.00], [ 7.697293400E+000, 2.212711080E-002,
-7.819409020E-006, 1.253402030E-009, -7.488308020E-014,
-4.788646400E+003, -1.511395190E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.39,
well_depth = 336.98,
rot_relax = 1.00)
)
species(name = "C4H3-N",
atoms = " C:4 H:3 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.437777850E+000, 1.592058570E-002,
8.610556230E-006, -2.283534290E-008, 9.787703420E-012,
6.374160070E+004, 9.355793690E+000] ),
NASA( [ 995.00, 5000.00], [ 9.459643640E+000, 7.425084610E-003,
-2.268065620E-006, 3.221078040E-010, -1.749211020E-014,
6.176536910E+004, -2.357482080E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.18,
well_depth = 357.00,
rot_relax = 1.00)
)
species(name = "C4H5-N",
atoms = " C:4 H:5 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.146926870E+000, 1.034288310E-002,
4.940252160E-005, -7.069607260E-008, 2.692488700E-011,
4.175673340E+004, 1.174499690E+001] ),
NASA( [ 995.00, 5000.00], [ 1.237764960E+001, 9.058265700E-003,
-2.661977950E-006, 3.665505470E-010, -1.934638150E-014,
3.814634340E+004, -4.165319200E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.18,
well_depth = 357.00,
rot_relax = 1.00)
)
species(name = "C3H5-S",
atoms = " C:3 H:5 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.749353660E+000, 6.566640410E-003,
3.140362830E-005, -4.113982820E-008, 1.496897290E-011,
3.061933390E+004, 8.264882950E+000] ),
NASA( [ 995.00, 5000.00], [ 6.711250320E+000, 1.242163520E-002,
-4.197755450E-006, 6.516894830E-010, -3.805460190E-014,
2.915059390E+004, -1.042822620E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.85,
well_depth = 260.00,
rot_relax = 1.00)
)
species(name = "C2H5CHCO",
atoms = " C:4 H:6 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.719882040E+000, 2.034019630E-002,
2.200130730E-005, -3.929600420E-008, 1.540980080E-011,
-1.263935430E+004, 1.114858390E+001] ),
NASA( [ 995.00, 5000.00], [ 9.470215470E+000, 1.824763230E-002,
-6.536355190E-006, 1.057241370E-009, -6.355435180E-014,
-1.482449200E+004, -2.179466020E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.97,
well_depth = 299.57,
rot_relax = 1.00)
)
species(name = "C2H3CO",
atoms = " C:3 H:3 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.715896520E+000, 9.157139530E-003,
2.308779810E-005, -3.440323280E-008, 1.306939900E-011,
1.003577080E+004, 9.525281270E+000] ),
NASA( [ 995.00, 5000.00], [ 7.825351560E+000, 9.674398600E-003,
-3.374727890E-006, 5.334881790E-010, -3.151232650E-014,
8.374530190E+003, -1.451817050E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.10,
well_depth = 329.10,
rot_relax = 1.00)
)
species(name = "C3H4OJJ",
atoms = " C:3 H:4 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 4.238382480E+000, 1.626818960E-002,
4.270590020E-006, -1.590453960E-008, 6.822058490E-012,
1.883706850E+004, 9.818454990E+000] ),
NASA( [ 995.00, 5000.00], [ 7.915332470E+000, 1.196048120E-002,
-5.023969540E-006, 9.006827680E-010, -5.784718980E-014,
1.758683470E+004, -1.050779190E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.15,
well_depth = 321.14,
rot_relax = 1.00)
)
species(name = "C2H3CHO",
atoms = " C:3 H:4 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.733722320E+000, 9.918029900E-003,
2.976526970E-005, -4.299112910E-008, 1.618560200E-011,
-9.545147260E+003, 7.680025390E+000] ),
NASA( [ 995.00, 5000.00], [ 8.433660970E+000, 1.173388990E-002,
-4.190757960E-006, 6.751313960E-010, -4.043198090E-014,
-1.150569830E+004, -2.012275840E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.17,
well_depth = 332.08,
rot_relax = 1.00)
)
species(name = "C3H5O2J",
atoms = " C:3 H:5 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 4.024914350E+000, 1.763176890E-002,
2.820815990E-005, -4.914546320E-008, 1.947133530E-011,
-2.544410990E+004, 1.232601830E+001] ),
NASA( [ 995.00, 5000.00], [ 1.210133390E+001, 1.252659410E-002,
-5.342567740E-006, 9.678716990E-010, -6.252005920E-014,
-2.840592880E+004, -3.340435400E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.58,
well_depth = 291.05,
rot_relax = 1.00)
)
species(name = "C3H4JJ",
atoms = " C:3 H:4 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.566554870E+000, 5.243061360E-003,
3.472588790E-005, -4.619144710E-008, 1.707211470E-011,
4.872659350E+004, 8.872574410E+000] ),
NASA( [ 995.00, 5000.00], [ 7.920694250E+000, 8.958330910E-003,
-2.861236520E-006, 4.220134410E-010, -2.363287690E-014,
4.680964530E+004, -1.739034550E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.89,
well_depth = 310.59,
rot_relax = 1.00)
)
species(name = "CC3H4",
atoms = " C:3 H:4 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.581008290E+000, -4.126511650E-003,
6.000076440E-005, -7.038437640E-008, 2.497169120E-011,
3.272511040E+004, 7.927166190E+000] ),
NASA( [ 995.00, 5000.00], [ 7.336945640E+000, 9.174352320E-003,
-2.861343640E-006, 4.156111500E-010, -2.299313350E-014,
3.057171700E+004, -1.723906450E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.77,
well_depth = 335.46,
rot_relax = 1.00)
)
species(name = "C4H7O2J(1)",
atoms = " C:4 H:7 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.279484700E+000, 3.132804700E-002,
1.909912260E-005, -4.608625710E-008, 1.931541220E-011,
4.110032760E+003, 1.643058060E+001] ),
NASA( [ 995.00, 5000.00], [ 1.386715240E+001, 1.849462310E-002,
-6.369346280E-006, 1.002489810E-009, -5.911325910E-014,
5.312849890E+002, -4.199139640E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.90,
well_depth = 298.94,
rot_relax = 1.00)
)
species(name = "CHO4J",
atoms = " C:1 H:1 O:4 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.640852310E+000, 1.364123820E-002,
1.898645770E-005, -3.862401810E-008, 1.612801660E-011,
-4.062439660E+004, 1.139437170E+001] ),
NASA( [ 995.00, 5000.00], [ 1.284227810E+001, 1.804361460E-003,
-1.086015290E-006, 2.277230670E-010, -1.580376280E-014,
-4.370073090E+004, -3.920833810E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.03,
well_depth = 288.88,
rot_relax = 1.00)
)
species(name = "HOCO",
atoms = " C:1 H:1 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.772455950E+000, 3.099681060E-003,
1.540767390E-005, -2.228279780E-008, 8.521354590E-012,
-2.333982280E+004, 7.367459230E+000] ),
NASA( [ 995.00, 5000.00], [ 6.778981690E+000, 2.437410730E-003,
-8.149583790E-007, 1.240238260E-010, -7.091625170E-015,
-2.450368540E+004, -9.964127380E+000] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.86,
well_depth = 278.02,
rot_relax = 1.00)
)
species(name = "C3H8",
atoms = " C:3 H:8 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.816516850E+000, 4.455905830E-003,
5.974864340E-005, -7.305732010E-008, 2.598914480E-011,
-1.422245700E+004, 7.352572780E+000] ),
NASA( [ 995.00, 5000.00], [ 7.390400440E+000, 1.934949660E-002,
-6.812216090E-006, 1.090269260E-009, -6.506301410E-014,
-1.638223860E+004, -1.715041260E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.98,
well_depth = 266.80,
rot_relax = 1.00)
)
species(name = "CH2CHOO",
atoms = " C:2 H:3 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.528156560E+000, 1.237984220E-002,
2.041042860E-005, -3.549699710E-008, 1.416431270E-011,
1.212758920E+004, 9.829540370E+000] ),
NASA( [ 995.00, 5000.00], [ 9.916380520E+000, 7.095151620E-003,
-2.368718500E-006, 3.639882740E-010, -2.106161700E-014,
9.846588080E+003, -2.603180160E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.18,
well_depth = 285.22,
rot_relax = 1.00)
)
species(name = "NC3H7",
atoms = " C:3 H:7 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.673140850E+000, 8.104681930E-003,
4.165308680E-005, -5.393426580E-008, 1.953897220E-011,
1.048764980E+004, 1.011675330E+001] ),
NASA( [ 995.00, 5000.00], [ 7.304319940E+000, 1.645574820E-002,
-5.529623030E-006, 8.549456690E-010, -4.977766390E-014,
8.628954630E+003, -1.309213750E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.98,
well_depth = 266.80,
rot_relax = 1.00)
)
species(name = "IC3H6CO",
atoms = " C:4 H:6 O:1 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.639212760E+000, 2.209055640E-002,
1.666541190E-005, -3.403583090E-008, 1.368902600E-011,
-1.312554920E+004, 1.000213220E+001] ),
NASA( [ 995.00, 5000.00], [ 9.563062810E+000, 1.777498550E-002,
-6.221504160E-006, 9.907625110E-010, -5.893297910E-014,
-1.526969840E+004, -2.339788680E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 4.95,
well_depth = 306.77,
rot_relax = 1.00)
)
species(name = "C4H7O2J(2)",
atoms = " C:4 H:7 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.688611240E+000, 3.400545610E-002,
-8.182990320E-007, -1.996408880E-008, 9.381191870E-012,
4.788143360E+003, 1.460944310E+001] ),
NASA( [ 995.00, 5000.00], [ 1.054038770E+001, 2.266860730E-002,
-8.159613930E-006, 1.323184950E-009, -7.969659010E-014,
2.622255520E+003, -2.244398160E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.94,
well_depth = 298.85,
rot_relax = 1.00)
)
species(name = "IC3H7O2",
atoms = " C:3 H:7 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.545535150E+000, 2.712046820E-002,
1.232738310E-005, -3.271880210E-008, 1.372630090E-011,
-9.546044840E+003, 1.212248080E+001] ),
NASA( [ 995.00, 5000.00], [ 1.083751580E+001, 1.871952810E-002,
-6.533144410E-006, 1.038704230E-009, -6.172105480E-014,
-1.203248510E+004, -2.822302950E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.65,
well_depth = 292.01,
rot_relax = 1.00)
)
species(name = "C3H3O2J(1)",
atoms = " C:3 H:3 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.356132970E+000, 2.546982430E-002,
-8.373387730E-006, -9.055568960E-009, 5.686211390E-012,
3.012739770E+004, 1.296636110E+001] ),
NASA( [ 995.00, 5000.00], [ 1.084303940E+001, 8.520102120E-003,
-2.641038170E-006, 3.822479180E-010, -2.114094030E-014,
2.798658540E+004, -2.638690970E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.32,
well_depth = 302.85,
rot_relax = 1.00)
)
species(name = "C3H3O2J(2)",
atoms = " C:3 H:3 O:2 ",
thermo = (
NASA( [ 250.00, 995.00], [ 3.419695860E+000, 2.918384370E-002,
-2.585022710E-005, 1.267216600E-008, -2.400184910E-012,
2.914782770E+004, 1.182593990E+001] ),
NASA( [ 995.00, 5000.00], [ 8.408734000E+000, 1.180612680E-002,
-3.690584980E-006, 5.300766750E-010, -2.905934270E-014,
2.802239780E+004, -1.288463720E+001] )
),
transport = gas_transport(
geom = "nonlinear",
diam = 5.24,
well_depth = 297.97,
rot_relax = 1.00)
)
#-------------------------------------------------------------------------------
# Reaction data
#-------------------------------------------------------------------------------
# Reaction 1
# Seed Mechanism: Glarborg
reaction( "H + O2 <=> O + OH", [3.60000E+015, -0.41, 16600])
# Reaction 2
# Seed Mechanism: Glarborg
reaction( "H + H + H2 <=> H2 + H2", [1.00000E+017, -0.6, 0])
# Reaction 3
# Seed Mechanism: Glarborg
reaction( "H + H + H2O <=> H2 + H2O", [1.00000E+019, -1, 0])
# Reaction 4
# Seed Mechanism: Glarborg
reaction( "O + H2 <=> OH + H", [3.80000E+012, 0, 7948],
options = ["duplicate"])
# Reaction 5
# Seed Mechanism: Glarborg
reaction( "O + H2 <=> OH + H", [8.80000E+014, 0, 19175],
options = ["duplicate"])
# Reaction 6
# Seed Mechanism: Glarborg
reaction( "OH + OH <=> O + H2O", [4.30000E+003, 2.7, -1822])
# Reaction 7
# Seed Mechanism: Glarborg
reaction( "OH + H2 <=> H + H2O", [2.10000E+008, 1.52, 3449])
# Reaction 8
# Seed Mechanism: Glarborg
reaction( "H2 + O2 <=> HO2 + H", [7.40000E+005, 2.43, 53502])
# Reaction 9
# Seed Mechanism: Glarborg
reaction( "HO2 + H <=> OH + OH", [8.40000E+013, 0, 400])
# Reaction 10
# Seed Mechanism: Glarborg
reaction( "HO2 + H <=> H2O + O", [1.40000E+012, 0, 0])
# Reaction 11
# Seed Mechanism: Glarborg
reaction( "HO2 + O <=> OH + O2", [1.60000E+013, 0, -445])
# Reaction 12
# Seed Mechanism: Glarborg
reaction( "HO2 + OH <=> H2O + O2", [2.89000E+013, 0, -497])
# Reaction 13
# Seed Mechanism: Glarborg
reaction( "HO2 + HO2 <=> H2O2 + O2", [1.90000E+011, 0, -1408],
options = ["duplicate"])
# Reaction 14
# Seed Mechanism: Glarborg
reaction( "HO2 + HO2 <=> H2O2 + O2", [1.00000E+014, 0, 11034],
options = ["duplicate"])
# Reaction 15
# Seed Mechanism: Glarborg
reaction( "H2O2 + H <=> H2O + OH", [1.00000E+013, 0, 3580])
# Reaction 16
# Seed Mechanism: Glarborg
reaction( "H2O2 + H <=> HO2 + H2", [1.70000E+012, 0, 3760])
# Reaction 17
# Seed Mechanism: Glarborg
reaction( "H2O2 + O <=> HO2 + OH", [9.60000E+006, 2, 3970])
# Reaction 18
# Seed Mechanism: Glarborg
reaction( "H2O2 + OH <=> H2O + HO2", [1.90000E+012, 0, 427],
options = ["duplicate"])
# Reaction 19
# Seed Mechanism: Glarborg
reaction( "H2O2 + OH <=> H2O + HO2", [1.60000E+018, 0, 29410],
options = ["duplicate"])
# Reaction 20
# Seed Mechanism: Glarborg
falloff_reaction( "H + O2 (+ M) <=> HO2 (+ M)",
kf = [1.50000E+012, 0.6, 0],
kf0 = [3.50000E+016, -0.41, -1116],
falloff = Troe(A = 0.5, T3 = 1e-030, T1 = 1e+030),
efficiencies = " AR:0 H2:2 H2O:11 N2:0 O2:0.78 ")
# Reaction 21
# Seed Mechanism: Glarborg
falloff_reaction( "H2O2 (+ M) <=> OH + OH (+ M)",
kf = [4.00000E+011, 0, 37137],
kf0 = [2.29100E+016, 0, 43638],
falloff = Troe(A = 0.5, T3 = 1e-030, T1 = 1e+030, T2 = 1e+030),
efficiencies = " AR:0.64 H2:2.5 H2O:12 ")
# Reaction 22
# Seed Mechanism: Glarborg
three_body_reaction( "H + H + M <=> H2 + M", [7.00000E+017, -1, 0],
efficiencies = " H2:0 H2O:0 N2:0 ")
# Reaction 23
# Seed Mechanism: Glarborg
three_body_reaction( "H + O + M <=> OH + M", [6.20000E+016, -0.6, 0],
efficiencies = " H2O:5 ")
# Reaction 24
# Seed Mechanism: Glarborg
three_body_reaction( "O + O + M <=> O2 + M", [1.90000E+013, 0, -1788],
efficiencies = " H2O:10 N2:1.5 O2:1.5 ")
# Reaction 25
# Seed Mechanism: Glarborg
three_body_reaction( "OH + H + M <=> H2O + M", [4.50000E+022, -2, 0],
efficiencies = " AR:0.38 H2:0.73 H2O:12 ")
# Reaction 26
# Seed Mechanism: Leeds
reaction( "C2H2 + O <=> CH2 + CO", [2.17000E+006, 2.1, 1569.52])
# Reaction 27
# Seed Mechanism: Leeds
reaction( "C2H2 + O <=> HCCO + H", [5.06000E+006, 2.1, 1569.52])
# Reaction 28
# Seed Mechanism: Leeds
reaction( "C4H2 + O <=> C3H2 + CO", [7.89000E+012, 0, 1347.35])
# Reaction 29
# Seed Mechanism: Leeds
reaction( "O2 + CO <=> CO2 + O", [1.26000E+013, 0, 47037.7])
# Reaction 30
# Seed Mechanism: Leeds
reaction( "O2 + CH <=> CO + OH", [1.66000E+013, 0, 0])
# Reaction 31
# Seed Mechanism: Leeds
reaction( "O2 + CH <=> CO2 + H", [1.66000E+013, 0, 0])
# Reaction 32
# Seed Mechanism: Leeds
reaction( "O2 + CH2 <=> CO2 + H2", [5.43000E+012, 0, 1490.68])
# Reaction 33
# Seed Mechanism: Leeds
reaction( "O2 + CH2 <=> CO2 + H + H", [5.43000E+012, 0, 1490.68])
# Reaction 34
# Seed Mechanism: Leeds
reaction( "O2 + CH2 <=> CO + OH + H", [8.15000E+012, 0, 1490.68])
# Reaction 35
# Seed Mechanism: Leeds
reaction( "O2 + CH2 <=> CO + H2O", [1.48000E+012, 0, 1490.68])
# Reaction 36
# Seed Mechanism: Leeds
reaction( "O2 + CH2 <=> CH2O + O", [4.20000E+012, 0, 1490.68])
# Reaction 37
# Seed Mechanism: Leeds
reaction( "O2 + CH2(S) <=> CO + OH + H", [3.13000E+013, 0, 0])
# Reaction 38
# Seed Mechanism: Leeds
reaction( "O2 + HCO <=> HO2 + CO", [5.12000E+013, 0, 1693.74])
# Reaction 39
# Seed Mechanism: Leeds
reaction( "O2 + HCCO <=> CO + CO + OH", [1.63000E+012, 0, 855.23])
# Reaction 40
# Seed Mechanism: Leeds
reaction( "CO + OH <=> CO2 + H", [1.66000E+007, 1.3, -764.45])
# Reaction 41
# Seed Mechanism: Leeds
reaction( "CO + HO2 <=> CO2 + OH", [1.51000E+014, 0, 23655])
# Reaction 42
# Seed Mechanism: Leeds
reaction( "CO + CH <=> HCCO", [2.77000E+011, 0, -1708.07])
# Reaction 43
# Seed Mechanism: Leeds
reaction( "CO2 + CH <=> HCO + CO", [3.43000E+012, 0, 685.62])
# Reaction 44
# Seed Mechanism: Leeds
reaction( "CO2 + CH2 <=> CH2O + CO", [2.35000E+010, 0, 0])
# Reaction 45
# Seed Mechanism: Leeds
reaction( "CH2CO + H <=> CH3 + CO", [1.81000E+013, 0, 3375.54])
# Reaction 46
# Seed Mechanism: Leeds
reaction( "CH2CO + O <=> CH2 + CO2", [1.33000E+012, 0, 1349.74])
# Reaction 47
# Seed Mechanism: Leeds
reaction( "CH2CO + O <=> CH2O + CO", [4.58000E+011, 0, 1349.74])
# Reaction 48
# Seed Mechanism: Leeds
reaction( "CH2CO + O <=> HCO + H + CO", [2.52000E+011, 0, 1349.74])
# Reaction 49
# Seed Mechanism: Leeds
reaction( "CH2CO + O <=> HCO + HCO", [2.52000E+011, 0, 1349.74])
# Reaction 50
# Seed Mechanism: Leeds
reaction( "CH2CO + OH <=> CH3 + CO2", [2.52000E+012, 0, 0])
# Reaction 51
# Seed Mechanism: Leeds
reaction( "CH2CO + OH <=> CH2OH + CO", [4.68000E+012, 0, 0])
# Reaction 52
# Seed Mechanism: Leeds
reaction( "H + HCO <=> CO + H2", [9.03000E+013, 0, 0])
# Reaction 53
# Seed Mechanism: Leeds
reaction( "H + HCCO <=> CH2 + CO", [1.51000E+014, 0, 0])
# Reaction 54
# Seed Mechanism: Leeds
reaction( "CH + O <=> CO + H", [3.97000E+013, 0, 0])
# Reaction 55
# Seed Mechanism: Leeds
reaction( "CH3 + HCO <=> CH4 + CO", [1.20000E+014, 0, 0])
# Reaction 56
# Seed Mechanism: Leeds
reaction( "C2H + O <=> CH + CO", [1.00000E+013, 0, 0])
# Reaction 57
# Seed Mechanism: Leeds
reaction( "C2H + OH <=> CH2 + CO", [1.81000E+013, 0, 0])
# Reaction 58
# Seed Mechanism: Leeds
reaction( "C2H3 + O <=> CO + CH3", [3.00000E+013, 0, 0])
# Reaction 59
# Seed Mechanism: Leeds
reaction( "C3H3 + O <=> C2H2 + CO + H", [1.39000E+014, 0, 0])
# Reaction 60
# Seed Mechanism: Leeds
reaction( "O + HCO <=> CO + OH", [3.01000E+013, 0, 0])
# Reaction 61
# Seed Mechanism: Leeds
reaction( "O + HCCO <=> H + CO + CO", [9.64000E+013, 0, 0])
# Reaction 62
# Seed Mechanism: Leeds
reaction( "OH + HCO <=> H2O + CO", [1.02000E+014, 0, 0])
# Reaction 63
# Seed Mechanism: Leeds
reaction( "OH + HCCO <=> HCO + HCO", [1.00000E+013, 0, 0])
# Reaction 64
# Seed Mechanism: Leeds
reaction( "OH + HCCO <=> CH2O + CO", [1.00000E+013, 0, 0])
# Reaction 65
# Seed Mechanism: Leeds
reaction( "HCO + HCO <=> CH2O + CO", [3.01000E+013, 0, 0])
# Reaction 66
# Seed Mechanism: Leeds
reaction( "HCCO + HCCO <=> C2H2 + CO + CO", [1.00000E+013, 0, 0])
# Reaction 67
# Seed Mechanism: Leeds
reaction( "CH + HCCO <=> C2H2 + CO", [5.00000E+013, 0, 0])
# Reaction 68
# Seed Mechanism: Leeds
reaction( "CH2 + O <=> CO + H + H", [7.20000E+013, 0, 0])
# Reaction 69
# Seed Mechanism: Leeds
reaction( "CH2 + O <=> CO + H2", [4.80000E+013, 0, 0])
# Reaction 70
# Seed Mechanism: Leeds
reaction( "CH2 + HCO <=> CH3 + CO", [1.81000E+013, 0, 0])
# Reaction 71
# Seed Mechanism: Leeds
reaction( "CH2 + HCCO <=> C2H3 + CO", [3.00000E+013, 0, 0])
# Reaction 72
# Seed Mechanism: Leeds
reaction( "O2 + C2H <=> CO2 + CH", [9.05000E+012, 0, 0])
# Reaction 73
# Seed Mechanism: Leeds
reaction( "O + HCO <=> CO2 + H", [3.01000E+013, 0, 0])
# Reaction 74
# Seed Mechanism: Leeds
reaction( "CH4 + CH <=> C2H4 + H", [3.01000E+013, 0, -396.56])
# Reaction 75
# Seed Mechanism: Leeds
reaction( "C2H2 + CH <=> C2H + CH2", [2.11000E+014, 0, -121.83])
# Reaction 76
# Seed Mechanism: Leeds
reaction( "C2H4 + CH <=> C3H4-A + H", [1.32000E+014, 0, -344])
# Reaction 77
# Seed Mechanism: Leeds
reaction( "C2H6 + CH <=> C2H4 + CH3", [1.08000E+014, 0, -262.78])
# Reaction 78
# Seed Mechanism: Leeds
reaction( "CH2O + CH <=> CH2 + HCO", [9.64000E+013, 0, -516.01])
# Reaction 79
# Seed Mechanism: Leeds
reaction( "H + CH2 <=> CH + H2", [6.02000E+012, 0, -1786.91])
# Reaction 80
# Seed Mechanism: Leeds
reaction( "CH + CH2 <=> C2H2 + H", [4.00000E+013, 0, 0])
# Reaction 81
# Seed Mechanism: Leeds
reaction( "CH + CH3 <=> C2H3 + H", [3.00000E+013, 0, 0])
# Reaction 82
# Seed Mechanism: Leeds
reaction( "CH + C2H3 <=> CH2 + C2H2", [5.00000E+013, 0, 0])
# Reaction 83
# Seed Mechanism: Leeds
reaction( "CH + OH <=> HCO + H", [3.00000E+013, 0, 0])
# Reaction 84
# Seed Mechanism: Leeds
reaction( "CH2 + CH2 <=> C2H2 + H2", [1.20000E+013, 0, 795.51])
# Reaction 85
# Seed Mechanism: Leeds
reaction( "CH2 + CH2 <=> C2H2 + H + H", [1.08000E+014, 0, 795.51])
# Reaction 86
# Seed Mechanism: Leeds
reaction( "CH2 + CH3 <=> C2H4 + H", [4.22000E+013, 0, 0])
# Reaction 87
# Seed Mechanism: Leeds
reaction( "CH2 + C2H3 <=> C2H2 + CH3", [1.81000E+013, 0, 0])
# Reaction 88
# Seed Mechanism: Leeds
reaction( "CH2 + OH <=> CH2O + H", [1.81000E+013, 0, 0])
# Reaction 89
# Seed Mechanism: Leeds
reaction( "CH2 + HCCO <=> C2H + CH2O", [1.00000E+013, 0, 1999.52])
# Reaction 90
# Seed Mechanism: Leeds
reaction( "CH4 + CH2 <=> CH3 + CH3", [4.30000E+012, 0, 10033.4])
# Reaction 91
# Seed Mechanism: Leeds
reaction( "CH4 + CH2(S) <=> CH3 + CH3", [7.00000E+013, 0, 0])
# Reaction 92
# Seed Mechanism: Leeds
reaction( "C2H2 + CH2 <=> C3H4-A", [1.20000E+013, 0, 6614.91])
# Reaction 93
# Seed Mechanism: Leeds
reaction( "C2H2 + CH2(S) <=> C3H3 + H", [1.75000E+014, 0, 0])
# Reaction 94
# Seed Mechanism: Leeds
reaction( "H + CH2(S) <=> CH2 + H", [2.00000E+014, 0, 0])
# Reaction 95
# Seed Mechanism: Leeds
reaction( "H2 + CH2(S) <=> CH3 + H", [7.23000E+013, 0, 0])
# Reaction 96
# Seed Mechanism: Leeds
reaction( "C2H4 + CH2(S) <=> C3H6", [9.64000E+013, 0, 0])
# Reaction 97
# Seed Mechanism: Leeds
reaction( "C2H6 + CH2(S) <=> CH3 + C2H5", [2.40000E+014, 0, 0])
# Reaction 98
# Seed Mechanism: Leeds
reaction( "CH3 + OH <=> CH2(S) + H2O", [7.23000E+013, 0, 2780.7])
# Reaction 99
# Seed Mechanism: Leeds
reaction( "C2H2 + C2H2 <=> C4H3-I + H", [2.00000E+009, 0, 57811.8])
# Reaction 100
# Seed Mechanism: Leeds
reaction( "C2H2 + C2H <=> C4H2 + H", [9.03000E+013, 0, 0])
# Reaction 101
# Seed Mechanism: Leeds
reaction( "C2H4 + O <=> H + CH2CHO", [4.74000E+006, 1.88, 179.17])
# Reaction 102
# Seed Mechanism: Leeds
reaction( "C2H4 + O <=> CH3 + HCO", [8.13000E+006, 1.88, 179.17])
# Reaction 103
# Seed Mechanism: Leeds
reaction( "C2H4 + O <=> CH2CO + H2", [6.80000E+005, 1.88, 179.17])
# Reaction 104
# Seed Mechanism: Leeds
reaction( "C4H2 + OH <=> C3H2 + HCO", [6.68000E+012, 0, -408.5])
# Reaction 105
# Seed Mechanism: Leeds
reaction( "O2 + H + H2O <=> HO2 + H2O", [6.89000E+015, 0, -2085.52])
# Reaction 106
# Seed Mechanism: Leeds
reaction( "O2 + CH3 <=> CH2O + OH", [3.31000E+011, 0, 8939.32])
# Reaction 107
# Seed Mechanism: Leeds
reaction( "O2 + C2H <=> HCCO + O", [9.05000E+012, 0, 0])
# Reaction 108
# Seed Mechanism: Leeds
reaction( "O2 + C3H2 <=> HCO + HCCO", [1.00000E+013, 0, 0])
# Reaction 109
# Seed Mechanism: Leeds
reaction( "O2 + C3H3 <=> CH2CO + HCO", [3.01000E+010, 0, 2866.7])
# Reaction 110
# Seed Mechanism: Leeds
reaction( "CH3 + CH3 <=> C2H5 + H", [3.01000E+013, 0, 13506.9])
# Reaction 111
# Seed Mechanism: Leeds
reaction( "H + CH2OH <=> CH3 + OH", [1.02000E+013, 0, 0])
# Reaction 112
# Seed Mechanism: Leeds
reaction( "CH3 + O <=> CH2O + H", [8.43000E+013, 0, 0])
# Reaction 113
# Seed Mechanism: Leeds
reaction( "CH3 + HO2 <=> CH3O + OH", [1.80000E+013, 0, 0])
# Reaction 114
# Seed Mechanism: Leeds
reaction( "C2H + OH <=> HCCO + H", [2.00000E+013, 0, 0])
# Reaction 115
# Seed Mechanism: Leeds
reaction( "C2H5 + O <=> CH2O + CH3", [6.62000E+013, 0, 0])
# Reaction 116
# Seed Mechanism: Leeds
reaction( "O2 + CH3 <=> CH3O + O", [4.40000E+013, 0, 31383.2])
# Reaction 117
# Seed Mechanism: Leeds
reaction( "CH4 + O <=> CH3 + OH", [7.23000E+008, 1.56, 8480.65])
# Reaction 118
# Seed Mechanism: Leeds
reaction( "CH4 + OH <=> CH3 + H2O", [1.57000E+007, 1.83, 2780.7])
# Reaction 119
# Seed Mechanism: Leeds
reaction( "C2H2 + OH <=> C2H + H2O", [6.00000E+013, 0, 12909.7])
# Reaction 120
# Seed Mechanism: Leeds
reaction( "C2H4 + H <=> C2H3 + H2", [5.42000E+014, 0, 14897.3])
# Reaction 121
# Seed Mechanism: Leeds
reaction( "C2H4 + OH <=> C2H3 + H2O", [2.05000E+013, 0, 5938.84])
# Reaction 122
# Seed Mechanism: Leeds
reaction( "C2H6 + H <=> C2H5 + H2", [1.45000E+009, 1.5, 7408.03])
# Reaction 123
# Seed Mechanism: Leeds
reaction( "C2H6 + CH3 <=> C2H5 + CH4", [1.51000E-007, 6, 6043.96])
# Reaction 124
# Seed Mechanism: Leeds
reaction( "C2H6 + O <=> C2H5 + OH", [1.00000E+009, 1.5, 5800.29])
# Reaction 125
# Seed Mechanism: Leeds
reaction( "C2H6 + OH <=> C2H5 + H2O", [7.23000E+006, 2, 864.79])
# Reaction 126
# Seed Mechanism: Leeds
reaction( "C2H6 + HO2 <=> H2O2 + C2H5", [1.32000E+013, 0, 20456.3])
# Reaction 127
# Seed Mechanism: Leeds
reaction( "O2 + CH2O <=> HCO + HO2", [6.02000E+013, 0, 40637.8])
# Reaction 128
# Seed Mechanism: Leeds
reaction( "O2 + CH3O <=> CH2O + HO2", [2.17000E+010, 0, 1748.69])
# Reaction 129
# Seed Mechanism: Leeds
reaction( "CH2O + H <=> HCO + H2", [1.26000E+008, 1.62, 2164.36])
# Reaction 130
# Seed Mechanism: Leeds
reaction( "CH2O + CH3 <=> CH4 + HCO", [4.09000E+012, 0, 8827.04])
# Reaction 131
# Seed Mechanism: Leeds
reaction( "CH2O + O <=> HCO + OH", [4.16000E+011, 0.57, 2761.59])
# Reaction 132
# Seed Mechanism: Leeds
reaction( "CH2O + OH <=> HCO + H2O", [3.43000E+009, 1.18, -446.73])
# Reaction 133
# Seed Mechanism: Leeds
reaction( "H + CH3O <=> CH2O + H2", [1.81000E+013, 0, 0])
# Reaction 134
# Seed Mechanism: Leeds
reaction( "C4H10 + HO2 <=> PC4H9 + H2O2", [1.12000E+013, 0, 19374.1])
# Reaction 135
# Seed Mechanism: Leeds
reaction( "C4H10 + HO2 <=> SC4H9 + H2O2", [6.76000E+012, 0, 16985.2])
# Reaction 136
# Seed Mechanism: Leeds
reaction( "C4H10 + OH <=> PC4H9 + H2O", [3.31000E+007, 1.8, 953.18])
# Reaction 137
# Seed Mechanism: Leeds
reaction( "C4H10 + OH <=> SC4H9 + H2O", [5.36000E+006, 2, -594.84])
# Reaction 138
# Seed Mechanism: Leeds
reaction( "O2 + C2H3 <=> HCO + CH2O", [4.56000E+016, -1.39, 1008.12])
# Reaction 139
# Seed Mechanism: Leeds
three_body_reaction( "CO + O + M <=> CO2 + M", [1.54000E+015, 0, 3000.48],
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 140
# Seed Mechanism: Leeds
three_body_reaction( "CH2O + M <=> HCO + H + M", [1.40000E+036, -5.54, 96650.7],
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 141
# Seed Mechanism: Leeds
three_body_reaction( "CH2O + M <=> H2 + CO + M", [3.26000E+036, -5.54, 96650.7],
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 142
# Seed Mechanism: Leeds
three_body_reaction( "CH2CO + M <=> CH2 + CO + M", [6.57000E+015, 0, 57580],
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 143
# Seed Mechanism: Leeds
three_body_reaction( "CH2(S) + M <=> CH2 + M", [1.51000E+013, 0, 0],
efficiencies = " AR:0.24 C2H2:3.2 C2H4:1.6 C2H6:1.44 CH4:0.48 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 144
# Seed Mechanism: Leeds
three_body_reaction( "CH3 + M <=> CH2 + H + M", [2.91000E+016, 0, 90573.3],
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 145
# Seed Mechanism: Leeds
three_body_reaction( "C2H4 + M <=> C2H2 + H2 + M", [9.97000E+016, 0, 71505],
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 146
# Seed Mechanism: Leeds
three_body_reaction( "C2H4 + M <=> C2H3 + H + M", [7.40000E+017, 0, 96533.7],
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 147
# Seed Mechanism: Leeds
three_body_reaction( "CH3O + M <=> CH2O + H + M", [1.55000E+014, 0, 13487.8],
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 148
# Seed Mechanism: Leeds
three_body_reaction( "CH2OH + M <=> CH2O + H + M", [1.26000E+016, 0, 30004.8],
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 149
# Seed Mechanism: Leeds
falloff_reaction( "C2H2 + H (+ M) <=> C2H3 (+ M)",
kf = [8.43000E+012, 0, 2582.42],
kf0 = [3.43000E+018, 0, 1469.18],
falloff = Troe(A = 1, T3 = 1, T1 = 1, T2 = 1231),
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 150
# Seed Mechanism: Leeds
falloff_reaction( "C2H4 + H (+ M) <=> C2H5 (+ M)",
kf = [3.97000E+009, 1.28, 1290.01],
kf0 = [1.35000E+019, 0, 754.9],
falloff = Troe(A = 0.76, T3 = 40, T1 = 1025),
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 151
# Seed Mechanism: Leeds
falloff_reaction( "H + CH3 (+ M) <=> CH4 (+ M)",
kf = [1.68800E+014, 0, 0],
kf0 = [1.40800E+024, -1.8, 0],
falloff = Troe(A = 0.37, T3 = 3315, T1 = 61),
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 152
# Seed Mechanism: Leeds
falloff_reaction( "CH3 + CH3 (+ M) <=> C2H6 (+ M)",
kf = [3.61000E+013, 0, 0],
kf0 = [3.63000E+041, -7, 2761.59],
falloff = Troe(A = 0.62, T3 = 73, T1 = 1180),
efficiencies = " AR:0.35 C2H6:3 CH4:3 CO:0.75 CO2:1.5 H2O:6.5 N2:0.4 O2:0.4 ")
# Reaction 153
# ReactionLibrary: GRIMech3.0
three_body_reaction( "HCO + M <=> H + CO + M", [1.87000E+017, -1, 17000],
efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:0 ")
# Reaction 154
# ReactionLibrary: GRIMech3.0
falloff_reaction( "H + CH2OH (+ M) <=> CH3OH (+ M)",
kf = [1.05500E+012, 0.5, 86],
kf0 = [4.36000E+031, -4.65, 5080],
falloff = Troe(A = 0.6, T3 = 100, T1 = 90000, T2 = 10000),
efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 155
# ReactionLibrary: GRIMech3.0
falloff_reaction( "H + CH3O (+ M) <=> CH3OH (+ M)",
kf = [2.43000E+012, 0.52, 50],
kf0 = [4.66000E+041, -7.44, 14080],
falloff = Troe(A = 0.7, T3 = 100, T1 = 90000, T2 = 10000),
efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 156
# ReactionLibrary: GRIMech3.0
falloff_reaction( "H + C2H (+ M) <=> C2H2 (+ M)",
kf = [1.00000E+017, -1, 0],
kf0 = [3.75000E+033, -4.8, 1900],
falloff = Troe(A = 0.6464, T3 = 132, T1 = 1315, T2 = 5566),
efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 157
# ReactionLibrary: GRIMech3.0
falloff_reaction( "H + C2H5 (+ M) <=> C2H6 (+ M)",
kf = [5.21000E+017, -0.99, 1580],
kf0 = [1.99000E+041, -7.08, 6685],
falloff = Troe(A = 0.8422, T3 = 125, T1 = 2219, T2 = 6882),
efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 158
# ReactionLibrary: GRIMech3.0
falloff_reaction( "OH + CH3 (+ M) <=> CH3OH (+ M)",
kf = [2.79000E+018, -1.43, 1330],
kf0 = [4.00000E+036, -5.92, 3140],
falloff = Troe(A = 0.412, T3 = 195, T1 = 5900, T2 = 6394),
efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 159
# ReactionLibrary: GRIMech3.0
falloff_reaction( "CH2(S) + H2O (+ M) <=> CH3OH (+ M)",
kf = [4.82000E+017, -1.16, 1145],
kf0 = [1.88000E+038, -6.36, 5040],
falloff = Troe(A = 0.6027, T3 = 208, T1 = 3922, T2 = 10180),
efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 160
# ReactionLibrary: GRIMech3.0
falloff_reaction( "CH + H2 (+ M) <=> CH3 (+ M)",
kf = [1.97000E+012, 0.43, -370],
kf0 = [4.82000E+025, -2.8, 590],
falloff = Troe(A = 0.578, T3 = 122, T1 = 2535, T2 = 9365),
efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 161
# ReactionLibrary: GRIMech3.0
falloff_reaction( "H + CH2CO (+ M) <=> CH2CHO (+ M)",
kf = [4.86500E+011, 0.42, -1755],
kf0 = [1.01200E+042, -7.63, 3854],
falloff = Troe(A = 0.465, T3 = 201, T1 = 1773, T2 = 5333),
efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 162
# ReactionLibrary: Dooley
falloff_reaction( "C2H5OH (+ M) <=> CH2OH + CH3 (+ M)",
kf = [5.71000E+023, -1.68, 94400],
kf0 = [3.11000E+085, -18.84, 113100],
falloff = Troe(A = 0.5, T3 = 550, T1 = 825, T2 = 6100),
efficiencies = " CO:2 CO2:3 H2:2 H2O:5 ")
# Reaction 163
# ReactionLibrary: Dooley
falloff_reaction( "C2H5OH (+ M) <=> C2H5 + OH (+ M)",
kf = [2.40000E+023, -1.62, 99540],
kf0 = [5.11000E+085, -18.8, 118770],
falloff = Troe(A = 0.5, T3 = 650, T1 = 800, T2 = 1e+015),
efficiencies = " CO:2 CO2:3 H2:2 H2O:5 ")
# Reaction 164
# ReactionLibrary: Dooley
falloff_reaction( "C2H5OH (+ M) <=> C2H4 + H2O (+ M)",
kf = [2.79000E+013, 0.09, 66140],
kf0 = [2.57000E+083, -18.85, 86453],
falloff = Troe(A = 0.7, T3 = 350, T1 = 800, T2 = 3800),
efficiencies = " H2O:5 ")
# Reaction 165
# ReactionLibrary: Dooley
falloff_reaction( "C2H5OH (+ M) <=> CH3CHO + H2 (+ M)",
kf = [7.24000E+011, 0.1, 91010],
kf0 = [4.46000E+087, -19.42, 115580],
falloff = Troe(A = 0.9, T3 = 900, T1 = 1100, T2 = 3500),
efficiencies = " H2O:5 ")
# Reaction 166
# ReactionLibrary: Dooley
falloff_reaction( "C3H5-A + H (+ M) <=> C3H6 (+ M)",
kf = [2.00000E+014, 0, 0],
kf0 = [1.33000E+060, -12, 5967.8],
falloff = Troe(A = 0.02, T3 = 1096.6, T1 = 1096.6, T2 = 6859.5),
efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 167
# ReactionLibrary: Dooley
falloff_reaction( "C2H3 + CH3 (+ M) <=> C3H6 (+ M)",
kf = [2.50000E+013, 0, 0],
kf0 = [4.27000E+058, -11.94, 9769.8],
falloff = Troe(A = 0.175, T3 = 1340.6, T1 = 60000, T2 = 10139.8),
efficiencies = " AR:0.7 C2H2:3 C2H4:3 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 168
# ReactionLibrary: Dooley
falloff_reaction( "C4H10 (+ M) <=> C2H5 + C2H5 (+ M)",
kf = [2.72000E+015, 0, 75610],
kf0 = [4.72000E+018, 0, 49576],
falloff = Troe(A = 0.72, T3 = 1500, T1 = 1e-010, T2 = 1e+010))
# Reaction 169
# ReactionLibrary: Dooley
falloff_reaction( "CH3 + O2 (+ M) <=> CH3O2 (+ M)",
kf = [1.00600E+008, 1.63, 0],
kf0 = [3.81600E+031, -4.89, 3432],
falloff = Troe(A = 0.045, T3 = 880.1, T1 = 2.5e+009, T2 = 1.786e+009))
# Reaction 170
# ReactionLibrary: Dooley
falloff_reaction( "CH3CO (+ M) <=> CH3 + CO (+ M)",
kf = [3.00000E+012, 0, 16720],
kf0 = [1.20000E+015, 0, 12518])
# Reaction 171
# ReactionLibrary: Dooley
falloff_reaction( "C3H3 + CH3 (+ M) <=> C4H612 (+ M)",
kf = [1.50000E+012, 0, 0],
kf0 = [2.60000E+057, -11.94, 9770],
falloff = Troe(A = 0.175, T3 = 1340.6, T1 = 60000, T2 = 9769.8),
efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 172
# ReactionLibrary: Dooley
falloff_reaction( "C3H5-A + CH3 (+ M) <=> C4H8-1 (+ M)",
kf = [1.00000E+014, -0.32, -262.3],
kf0 = [3.91000E+060, -12.81, 6250],
falloff = Troe(A = 0.104, T3 = 1606, T1 = 60000, T2 = 6118.4),
efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 173
# ReactionLibrary: Dooley
three_body_reaction( "CH3CO2 + M <=> CH3 + CO2 + M", [4.40000E+015, 0, 10500])
# Reaction 174
# ReactionLibrary: Dooley
falloff_reaction( "H2CC + C2H2 (+ M) <=> C4H4 (+ M)",
kf = [3.50000E+005, 2.06, -2400],
kf0 = [1.40000E+060, -12.6, 7417],
falloff = Troe(A = 0.98, T3 = 56, T1 = 580, T2 = 4164),
efficiencies = " C2H2:3 C2H4:3 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 175
# ReactionLibrary: GRIMech3.0
falloff_reaction( "CH3 + C2H5 (+ M) <=> C3H8 (+ M)",
kf = [9.43000E+012, 0, 0],
kf0 = [2.71000E+074, -16.82, 13065],
falloff = Troe(A = 0.1527, T3 = 291, T1 = 2742, T2 = 7748),
efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ")
# Reaction 176
# ReactionLibrary: Dooley
falloff_reaction( "C4H10 (+ M) <=> NC3H7 + CH3 (+ M)",
kf = [4.28000E+014, 0, 69900],
kf0 = [5.34000E+017, 0, 42959],
falloff = Troe(A = 0.72, T3 = 1500, T1 = 1e-010, T2 = 1e+010))
# Reaction 177
# ReactionLibrary: GRIMech3.0
reaction( "O + CH2 <=> H + HCO", [8.00000E+013, 0, 0])
# Reaction 178
# ReactionLibrary: GRIMech3.0
reaction( "O + CH2(S) <=> H2 + CO", [1.50000E+013, 0, 0])
# Reaction 179
# ReactionLibrary: GRIMech3.0
reaction( "O + CH2(S) <=> H + HCO", [1.50000E+013, 0, 0])
# Reaction 180
# ReactionLibrary: GRIMech3.0
reaction( "O + CH2OH <=> OH + CH2O", [1.00000E+013, 0, 0])
# Reaction 181
# ReactionLibrary: GRIMech3.0
reaction( "O + CH3O <=> OH + CH2O", [1.00000E+013, 0, 0])
# Reaction 182
# ReactionLibrary: GRIMech3.0
reaction( "O + CH3OH <=> OH + CH2OH", [3.88000E+005, 2.5, 3100])
# Reaction 183
# ReactionLibrary: GRIMech3.0
reaction( "O + CH3OH <=> OH + CH3O", [1.30000E+005, 2.5, 5000])
# Reaction 184
# ReactionLibrary: GRIMech3.0
reaction( "O + C2H2 <=> OH + C2H", [4.60000E+019, -1.41, 28950])
# Reaction 185
# ReactionLibrary: GRIMech3.0
reaction( "O + C2H3 <=> H + CH2CO", [3.00000E+013, 0, 0])
# Reaction 186
# ReactionLibrary: GRIMech3.0
reaction( "O + CH2CO <=> OH + HCCO", [1.00000E+013, 0, 8000])
# Reaction 187
# ReactionLibrary: GRIMech3.0
reaction( "H + O2 + O2 <=> HO2 + O2", [2.08000E+019, -1.24, 0])
# Reaction 188
# ReactionLibrary: GRIMech3.0
reaction( "H + H + CO2 <=> H2 + CO2", [5.50000E+020, -2, 0])
# Reaction 189
# ReactionLibrary: GRIMech3.0
reaction( "H + CH2(S) <=> CH + H2", [3.00000E+013, 0, 0])
# Reaction 190
# ReactionLibrary: GRIMech3.0
reaction( "H + CH4 <=> CH3 + H2", [6.60000E+008, 1.62, 10840])
# Reaction 191
# ReactionLibrary: GRIMech3.0
reaction( "H + CH2OH <=> H2 + CH2O", [2.00000E+013, 0, 0])
# Reaction 192
# ReactionLibrary: GRIMech3.0
reaction( "H + CH2OH <=> CH2(S) + H2O", [3.28000E+013, -0.09, 610])
# Reaction 193
# ReactionLibrary: GRIMech3.0
reaction( "H + CH3O <=> H + CH2OH", [4.15000E+007, 1.63, 1924])
# Reaction 194
# ReactionLibrary: GRIMech3.0
reaction( "H + CH3O <=> OH + CH3", [1.50000E+012, 0.5, -110])
# Reaction 195
# ReactionLibrary: GRIMech3.0
reaction( "H + CH3O <=> CH2(S) + H2O", [2.62000E+014, -0.23, 1070])
# Reaction 196
# ReactionLibrary: GRIMech3.0
reaction( "H + CH3OH <=> CH2OH + H2", [1.70000E+007, 2.1, 4870])
# Reaction 197
# ReactionLibrary: GRIMech3.0
reaction( "H + CH3OH <=> CH3O + H2", [4.20000E+006, 2.1, 4870])
# Reaction 198
# ReactionLibrary: GRIMech3.0
reaction( "H + C2H3 <=> H2 + C2H2", [3.00000E+013, 0, 0])
# Reaction 199
# ReactionLibrary: GRIMech3.0
reaction( "H + C2H5 <=> H2 + C2H4", [2.00000E+012, 0, 0])
# Reaction 200
# ReactionLibrary: GRIMech3.0
reaction( "H + HCCO <=> CH2(S) + CO", [1.00000E+014, 0, 0])
# Reaction 201
# ReactionLibrary: GRIMech3.0
reaction( "H + CH2CO <=> HCCO + H2", [5.00000E+013, 0, 8000])
# Reaction 202
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH2 <=> CH + H2O", [1.13000E+007, 2, 3000])
# Reaction 203
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH2(S) <=> H + CH2O", [3.00000E+013, 0, 0])
# Reaction 204
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH3 <=> CH2 + H2O", [5.60000E+007, 1.6, 5420])
# Reaction 205
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH2OH <=> H2O + CH2O", [5.00000E+012, 0, 0])
# Reaction 206
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH3O <=> H2O + CH2O", [5.00000E+012, 0, 0])
# Reaction 207
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH3OH <=> CH2OH + H2O", [1.44000E+006, 2, -840])
# Reaction 208
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH3OH <=> CH3O + H2O", [6.30000E+006, 2, 1500])
# Reaction 209
# ReactionLibrary: GRIMech3.0
reaction( "OH + C2H2 <=> H + CH2CO", [2.18000E-004, 4.5, -1000])
# Reaction 210
# ReactionLibrary: GRIMech3.0
reaction( "OH + C2H2 <=> CH3 + CO", [4.83000E-004, 4, -2000])
# Reaction 211
# ReactionLibrary: GRIMech3.0
reaction( "OH + C2H3 <=> H2O + C2H2", [5.00000E+012, 0, 0])
# Reaction 212
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH2CO <=> HCCO + H2O", [7.50000E+012, 0, 2000])
# Reaction 213
# ReactionLibrary: GRIMech3.0
reaction( "HO2 + CH2 <=> OH + CH2O", [2.00000E+013, 0, 0])
# Reaction 214
# ReactionLibrary: GRIMech3.0
reaction( "HO2 + CH3 <=> O2 + CH4", [1.00000E+012, 0, 0])
# Reaction 215
# ReactionLibrary: GRIMech3.0
reaction( "HO2 + CH2O <=> HCO + H2O2", [5.60000E+006, 2, 12000])
# Reaction 216
# ReactionLibrary: GRIMech3.0
reaction( "CH + O2 <=> O + HCO", [6.71000E+013, 0, 0])
# Reaction 217
# ReactionLibrary: GRIMech3.0
reaction( "CH + H2O <=> H + CH2O", [5.71000E+012, 0, -755])
# Reaction 218
# ReactionLibrary: GRIMech3.0
reaction( "CH + CH2O <=> H + CH2CO", [9.46000E+013, 0, -515])
# Reaction 219
# ReactionLibrary: GRIMech3.0
reaction( "CH2 + H2 <=> H + CH3", [5.00000E+005, 2, 7230])
# Reaction 220
# ReactionLibrary: GRIMech3.0
reaction( "CH2(S) + O2 <=> CO + H2O", [1.20000E+013, 0, 0])
# Reaction 221
# ReactionLibrary: GRIMech3.0
reaction( "CH2(S) + H2O <=> CH2 + H2O", [3.00000E+013, 0, 0])
# Reaction 222
# ReactionLibrary: GRIMech3.0
reaction( "CH2(S) + CH3 <=> H + C2H4", [1.20000E+013, 0, -570])
# Reaction 223
# ReactionLibrary: GRIMech3.0
reaction( "CH2(S) + CO <=> CH2 + CO", [9.00000E+012, 0, 0])
# Reaction 224
# ReactionLibrary: GRIMech3.0
reaction( "CH2(S) + CO2 <=> CH2 + CO2", [7.00000E+012, 0, 0])
# Reaction 225
# ReactionLibrary: GRIMech3.0
reaction( "CH2(S) + CO2 <=> CO + CH2O", [1.40000E+013, 0, 0])
# Reaction 226
# ReactionLibrary: GRIMech3.0
reaction( "CH3 + H2O2 <=> HO2 + CH4", [2.45000E+004, 2.47, 5180])
# Reaction 227
# ReactionLibrary: GRIMech3.0
reaction( "CH3 + CH3OH <=> CH2OH + CH4", [3.00000E+007, 1.5, 9940])
# Reaction 228
# ReactionLibrary: GRIMech3.0
reaction( "CH3 + CH3OH <=> CH3O + CH4", [1.00000E+007, 1.5, 9940])
# Reaction 229
# ReactionLibrary: GRIMech3.0
reaction( "CH3 + C2H4 <=> C2H3 + CH4", [2.27000E+005, 2, 9200])
# Reaction 230
# ReactionLibrary: GRIMech3.0
reaction( "HCO + H2O <=> H + CO + H2O", [1.50000E+018, -1, 17000])
# Reaction 231
# ReactionLibrary: GRIMech3.0
reaction( "CH2OH + O2 <=> HO2 + CH2O", [1.80000E+013, 0, 900])
# Reaction 232
# ReactionLibrary: GRIMech3.0
reaction( "C2H + O2 <=> HCO + CO", [1.00000E+013, 0, -755])
# Reaction 233
# ReactionLibrary: GRIMech3.0
reaction( "C2H + H2 <=> H + C2H2", [5.68000E+010, 0.9, 1993])
# Reaction 234
# ReactionLibrary: GRIMech3.0
reaction( "C2H5 + O2 <=> HO2 + C2H4", [8.40000E+011, 0, 3875])
# Reaction 235
# ReactionLibrary: GRIMech3.0
reaction( "O + CH3 => H + H2 + CO", [3.37000E+013, 0, 0])
# Reaction 236
# ReactionLibrary: GRIMech3.0
reaction( "O + C2H5 <=> H + CH3CHO", [1.09600E+014, 0, 0])
# Reaction 237
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH3 => H2 + CH2O", [8.00000E+009, 0.5, -1755])
# Reaction 238
# ReactionLibrary: GRIMech3.0
reaction( "CH2(S) + H2O => H2 + CH2O", [6.82000E+010, 0.25, -935])
# Reaction 239
# ReactionLibrary: GRIMech3.0
reaction( "C2H3 + O2 <=> O + CH2CHO", [3.03000E+011, 0.29, 11])
# Reaction 240
# ReactionLibrary: GRIMech3.0
reaction( "C2H3 + O2 <=> HO2 + C2H2", [1.33700E+006, 1.61, -384])
# Reaction 241
# ReactionLibrary: GRIMech3.0
reaction( "O + CH3CHO <=> OH + CH2CHO", [2.92000E+012, 0, 1808])
# Reaction 242
# ReactionLibrary: GRIMech3.0
reaction( "O + CH3CHO => OH + CH3 + CO", [2.92000E+012, 0, 1808])
# Reaction 243
# ReactionLibrary: GRIMech3.0
reaction( "O2 + CH3CHO => HO2 + CH3 + CO", [3.01000E+013, 0, 39150])
# Reaction 244
# ReactionLibrary: GRIMech3.0
reaction( "H + CH3CHO <=> CH2CHO + H2", [2.05000E+009, 1.16, 2405])
# Reaction 245
# ReactionLibrary: GRIMech3.0
reaction( "H + CH3CHO => CH3 + H2 + CO", [2.05000E+009, 1.16, 2405])
# Reaction 246
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH3CHO => CH3 + H2O + CO", [2.34300E+010, 0.73, -1113])
# Reaction 247
# ReactionLibrary: GRIMech3.0
reaction( "HO2 + CH3CHO => CH3 + H2O2 + CO", [3.01000E+012, 0, 11923])
# Reaction 248
# ReactionLibrary: GRIMech3.0
reaction( "CH3 + CH3CHO => CH3 + CH4 + CO", [2.72000E+006, 1.77, 5920])
# Reaction 249
# ReactionLibrary: GRIMech3.0
reaction( "O + CH2CHO => H + CH2 + CO2", [1.50000E+014, 0, 0])
# Reaction 250
# ReactionLibrary: GRIMech3.0
reaction( "O2 + CH2CHO => OH + CO + CH2O", [1.81000E+010, 0, 0])
# Reaction 251
# ReactionLibrary: GRIMech3.0
reaction( "O2 + CH2CHO => OH + HCO + HCO", [2.35000E+010, 0, 0])
# Reaction 252
# ReactionLibrary: GRIMech3.0
reaction( "H + CH2CHO <=> CH3 + HCO", [2.20000E+013, 0, 0])
# Reaction 253
# ReactionLibrary: GRIMech3.0
reaction( "H + CH2CHO <=> CH2CO + H2", [1.10000E+013, 0, 0])
# Reaction 254
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH2CHO <=> H2O + CH2CO", [1.20000E+013, 0, 0])
# Reaction 255
# ReactionLibrary: GRIMech3.0
reaction( "OH + CH2CHO <=> HCO + CH2OH", [3.01000E+013, 0, 0])
# Reaction 256
# ReactionLibrary: Dooley
reaction( "HCO + HO2 <=> CO2 + OH + H", [3.00000E+013, 0, 0])
# Reaction 257
# ReactionLibrary: Dooley
reaction( "HCO + HCO <=> H2 + CO + CO", [3.00000E+012, 0, 0])
# Reaction 258
# ReactionLibrary: Dooley
reaction( "CH3O + CH3 <=> CH2O + CH4", [1.20000E+013, 0, 0])
# Reaction 259
# ReactionLibrary: Dooley
reaction( "CH2OH + HO2 <=> CH2O + H2O2", [1.20000E+013, 0, 0])
# Reaction 260
# ReactionLibrary: Dooley
reaction( "CH2OH + HCO <=> CH3OH + CO", [1.00000E+013, 0, 0])
# Reaction 261
# ReactionLibrary: Dooley
reaction( "CH2OH + HCO <=> CH2O + CH2O", [1.50000E+013, 0, 0])
# Reaction 262
# ReactionLibrary: Dooley
reaction( "CH2OH + CH2OH <=> CH3OH + CH2O", [3.00000E+012, 0, 0])
# Reaction 263
# ReactionLibrary: Dooley
reaction( "CH2OH + CH3O <=> CH3OH + CH2O", [2.40000E+013, 0, 0])
# Reaction 264
# ReactionLibrary: Dooley
reaction( "CH3O + HO2 <=> CH2O + H2O2", [3.00000E+011, 0, 0])
# Reaction 265
# ReactionLibrary: Dooley
reaction( "CH3O + CO <=> CH3 + CO2", [1.60000E+013, 0, 11800])
# Reaction 266
# ReactionLibrary: Dooley
reaction( "CH3O + HCO <=> CH3OH + CO", [9.00000E+013, 0, 0])
# Reaction 267
# ReactionLibrary: Dooley
reaction( "CH3O + CH3O <=> CH3OH + CH2O", [6.00000E+013, 0, 0])
# Reaction 268
# ReactionLibrary: Dooley
reaction( "CH3OH + O2 <=> CH2OH + HO2", [2.05000E+013, 0, 44900])
# Reaction 269
# ReactionLibrary: Dooley
reaction( "CH3OH + HCO <=> CH2OH + CH2O", [9.63500E+003, 2.9, 13110])
# Reaction 270
# ReactionLibrary: Dooley
reaction( "CH3OH + HO2 <=> CH2OH + H2O2", [3.98000E+013, 0, 19400])
# Reaction 271
# ReactionLibrary: Dooley
reaction( "CH3O + CH3OH <=> CH3OH + CH2OH", [3.00000E+011, 0, 4060])
# Reaction 272
# ReactionLibrary: Dooley
reaction( "CH2 + O2 <=> HCO + OH", [1.32000E+013, 0, 1500])
# Reaction 273
# ReactionLibrary: Dooley
reaction( "C2H6 + O2 <=> C2H5 + HO2", [6.03000E+013, 0, 51870])
# Reaction 274
# ReactionLibrary: Dooley
reaction( "C2H6 + CH3O <=> C2H5 + CH3OH", [2.41000E+011, 0, 7090])
# Reaction 275
# ReactionLibrary: Dooley
reaction( "C2H6 + CH <=> C2H5 + CH2", [1.10000E+014, 0, -260])
# Reaction 276
# ReactionLibrary: Dooley
reaction( "C2H4 + C2H4 <=> C2H5 + C2H3", [4.82000E+014, 0, 71530])
# Reaction 277
# ReactionLibrary: Dooley
reaction( "CH3 + C2H5 <=> CH4 + C2H4", [1.18000E+004, 2.45, -2921])
# Reaction 278
# ReactionLibrary: Dooley
reaction( "C2H5 + O2 <=> CH3CHO + OH", [8.26500E+002, 2.41, 5285])
# Reaction 279
# ReactionLibrary: Dooley
reaction( "CH3 + HCO <=> CH3CHO", [1.75000E+013, 0, 0])
# Reaction 280
# ReactionLibrary: Dooley
reaction( "CH3CHO + OH <=> CH2CHO + H2O", [1.72000E+005, 2.4, 815])
# Reaction 281
# ReactionLibrary: Dooley
reaction( "CH2(S) + CH2CO <=> C2H4 + CO", [1.60000E+014, 0, 0])
# Reaction 282
# ReactionLibrary: Dooley
reaction( "HCCO + OH <=> H2 + CO + CO", [1.00000E+014, 0, 0])
# Reaction 283
# ReactionLibrary: Dooley
reaction( "C2H4 + O2 <=> C2H3 + HO2", [4.00000E+013, 0, 58200])
# Reaction 284
# ReactionLibrary: Dooley
reaction( "C2H4 + CH3O <=> C2H3 + CH3OH", [1.20000E+011, 0, 6750])
# Reaction 285
# ReactionLibrary: Dooley
reaction( "CH3 + C2H3 <=> CH4 + C2H2", [3.92000E+011, 0, 0])
# Reaction 286
# ReactionLibrary: Dooley
reaction( "C2H2 + O2 <=> HCCO + OH", [2.00000E+008, 1.5, 30100])
# Reaction 287
# ReactionLibrary: Dooley
reaction( "C3H6 + O <=> C2H5 + HCO", [1.58000E+007, 1.76, -1216])
# Reaction 288
# ReactionLibrary: Dooley
reaction( "C3H6 + O <=> CH2CO + CH3 + H", [2.50000E+007, 1.76, 76])
# Reaction 289
# ReactionLibrary: Dooley
reaction( "C3H6 + O <=> C3H5-A + OH", [5.24000E+011, 0.7, 5884])
# Reaction 290
# ReactionLibrary: Dooley
reaction( "C3H6 + OH <=> C3H5-A + H2O", [3.12000E+006, 2, -298])
# Reaction 291
# ReactionLibrary: Dooley
reaction( "C3H6 + HO2 <=> C3H5-A + H2O2", [2.70000E+004, 2.5, 12340])
# Reaction 292
# ReactionLibrary: Dooley
reaction( "C3H6 + H <=> C3H5-A + H2", [1.73000E+005, 2.5, 2490])
# Reaction 293
# ReactionLibrary: Dooley
reaction( "C3H6 + O2 <=> C3H5-A + HO2", [4.00000E+012, 0, 39900])
# Reaction 294
# ReactionLibrary: Dooley
reaction( "C3H6 + CH3 <=> C3H5-A + CH4", [2.21000E+000, 3.5, 5675])
# Reaction 295
# ReactionLibrary: Dooley
reaction( "C3H6 + C2H5 <=> C3H5-A + C2H6", [1.00000E+011, 0, 9800])
# Reaction 296
# ReactionLibrary: Dooley
reaction( "C3H5-A + H <=> C3H4-A + H2", [1.80000E+013, 0, 0])
# Reaction 297
# ReactionLibrary: Dooley
reaction( "C3H5-A + OH <=> C3H4-A + H2O", [6.00000E+012, 0, 0])
# Reaction 298
# ReactionLibrary: Dooley
reaction( "C3H5-A + HCO <=> C3H6 + CO", [6.00000E+013, 0, 0])
# Reaction 299
# ReactionLibrary: Dooley
reaction( "C3H5-A + CH3 <=> C3H4-A + CH4", [3.00000E+012, -0.32, -131])
# Reaction 300
# ReactionLibrary: Dooley
reaction( "C3H5-A + C2H5 <=> C2H6 + C3H4-A", [4.00000E+011, 0, 0])
# Reaction 301
# ReactionLibrary: Dooley
reaction( "C3H5-A + C2H5 <=> C2H4 + C3H6", [4.00000E+011, 0, 0])
# Reaction 302
# ReactionLibrary: Dooley
reaction( "C3H5-A + C2H3 <=> C2H4 + C3H4-A", [1.00000E+012, 0, 0])
# Reaction 303
# ReactionLibrary: Dooley
reaction( "C3H5-A + C3H5-A <=> C3H4-A + C3H6", [8.43000E+010, 0, -262])
# Reaction 304
# ReactionLibrary: Dooley
reaction( "C3H4-A + H <=> C3H3 + H2", [1.30000E+006, 2, 5500])
# Reaction 305
# ReactionLibrary: Dooley
reaction( "C3H4-A + O <=> C2H4 + CO", [2.00000E+007, 1.8, 1000])
# Reaction 306
# ReactionLibrary: Dooley
reaction( "C3H4-A + OH <=> C3H3 + H2O", [5.30000E+006, 2, 2000])
# Reaction 307
# ReactionLibrary: Dooley
reaction( "C3H4-A + CH3 <=> C3H3 + CH4", [1.30000E+012, 0, 7700])
# Reaction 308
# ReactionLibrary: Dooley
reaction( "C3H4-A + C2H <=> C2H2 + C3H3", [1.00000E+013, 0, 0])
# Reaction 309
# ReactionLibrary: Dooley
reaction( "C3H4-A + C3H4-A <=> C3H5-A + C3H3", [5.00000E+014, 0, 64746.7])
# Reaction 310
# ReactionLibrary: Dooley
reaction( "C3H4-A + C3H5-A <=> C3H3 + C3H6", [2.00000E+011, 0, 7700])
# Reaction 311
# ReactionLibrary: Dooley
reaction( "C3H3 + H <=> C3H4-A", [2.50000E+012, 0, 0])
# Reaction 312
# ReactionLibrary: Dooley
reaction( "C3H3 + O <=> CH2O + C2H", [2.00000E+013, 0, 0])
# Reaction 313
# ReactionLibrary: Dooley
reaction( "C3H3 + HO2 <=> OH + CO + C2H3", [8.00000E+011, 0, 0])
# Reaction 314
# ReactionLibrary: Dooley
reaction( "C3H3 + HO2 <=> C3H4-A + O2", [3.00000E+011, 0, 0])
# Reaction 315
# ReactionLibrary: Dooley
reaction( "C3H3 + HCO <=> C3H4-A + CO", [2.50000E+013, 0, 0])
# Reaction 316
# ReactionLibrary: Dooley
reaction( "C3H3 + CH <=> C4H3-I + H", [5.00000E+013, 0, 0])
# Reaction 317
# ReactionLibrary: Dooley
reaction( "C2H5 + C2H <=> C3H3 + CH3", [1.81000E+013, 0, 0])
# Reaction 318
# ReactionLibrary: Dooley
reaction( "PC4H9 + H <=> C4H10", [3.61000E+013, 0, 0])
# Reaction 319
# ReactionLibrary: Dooley
reaction( "SC4H9 + H <=> C4H10", [3.61000E+013, 0, 0])
# Reaction 320
# ReactionLibrary: Dooley
reaction( "C4H10 + O2 <=> PC4H9 + HO2", [6.00000E+013, 0, 52340])
# Reaction 321
# ReactionLibrary: Dooley
reaction( "C4H10 + O2 <=> SC4H9 + HO2", [4.00000E+013, 0, 49800])
# Reaction 322
# ReactionLibrary: Dooley
reaction( "C4H10 + C3H5-A <=> PC4H9 + C3H6", [7.94000E+011, 0, 20500])
# Reaction 323
# ReactionLibrary: Dooley
reaction( "C4H10 + C3H5-A <=> SC4H9 + C3H6", [3.16000E+011, 0, 16400])
# Reaction 324
# ReactionLibrary: Dooley
reaction( "C4H10 + C2H5 <=> PC4H9 + C2H6", [1.58000E+011, 0, 12300])
# Reaction 325
# ReactionLibrary: Dooley
reaction( "C4H10 + C2H5 <=> SC4H9 + C2H6", [1.00000E+011, 0, 10400])
# Reaction 326
# ReactionLibrary: Dooley
reaction( "C4H10 + C2H3 <=> PC4H9 + C2H4", [1.00000E+012, 0, 18000])
# Reaction 327
# ReactionLibrary: Dooley
reaction( "C4H10 + C2H3 <=> SC4H9 + C2H4", [8.00000E+011, 0, 16800])
# Reaction 328
# ReactionLibrary: Dooley
reaction( "C4H10 + CH3 <=> PC4H9 + CH4", [9.04000E-001, 3.65, 7154])
# Reaction 329
# ReactionLibrary: Dooley
reaction( "C4H10 + CH3 <=> SC4H9 + CH4", [3.02000E+000, 3.46, 5481])
# Reaction 330
# ReactionLibrary: Dooley
reaction( "C4H10 + H <=> PC4H9 + H2", [1.88000E+005, 2.75, 6280])
# Reaction 331
# ReactionLibrary: Dooley
reaction( "C4H10 + H <=> SC4H9 + H2", [2.60000E+006, 2.4, 4471])
# Reaction 332
# ReactionLibrary: Dooley
reaction( "C4H10 + O <=> PC4H9 + OH", [1.13000E+014, 0, 7850])
# Reaction 333
# ReactionLibrary: Dooley
reaction( "C4H10 + O <=> SC4H9 + OH", [5.62000E+013, 0, 5200])
# Reaction 334
# ReactionLibrary: Dooley
reaction( "C4H10 + CH3O <=> PC4H9 + CH3OH", [3.00000E+011, 0, 7000])
# Reaction 335
# ReactionLibrary: Dooley
reaction( "C4H10 + CH3O <=> SC4H9 + CH3OH", [6.00000E+011, 0, 7000])
# Reaction 336
# ReactionLibrary: Dooley
reaction( "C4H10 + PC4H9 <=> SC4H9 + C4H10", [1.00000E+011, 0, 10400])
# Reaction 337
# ReactionLibrary: Dooley
reaction( "C2H5 + C2H4 <=> PC4H9", [1.32000E+004, 2.48, 6130])
# Reaction 338
# ReactionLibrary: Dooley
reaction( "C3H6 + CH3 <=> SC4H9", [1.76000E+004, 2.48, 6130])
# Reaction 339
# ReactionLibrary: Dooley
reaction( "C4H3-I + H <=> C4H2 + H2", [6.00000E+013, 0, 0])
# Reaction 340
# ReactionLibrary: Dooley
reaction( "C4H3-I + OH <=> C4H2 + H2O", [4.00000E+012, 0, 0])
# Reaction 341
# ReactionLibrary: Dooley
reaction( "C4H3-I + O2 <=> HCCO + CH2CO", [7.86000E+016, -1.8, 0])
# Reaction 342
# ReactionLibrary: Dooley
reaction( "C4H3-I + CH2 <=> C3H4-A + C2H", [2.00000E+013, 0, 0])
# Reaction 343
# ReactionLibrary: Dooley
reaction( "C4H2 + H <=> C4H3-I", [1.10000E+030, -4.92, 10800])
# Reaction 344
# ReactionLibrary: Dooley
reaction( "PC4H9 + O2 <=> PC4H9O2", [4.52000E+012, 0, 0])
# Reaction 345
# ReactionLibrary: Dooley
reaction( "SC4H9 + O2 <=> SC4H9O2", [7.54000E+012, 0, 0])
# Reaction 346
# ReactionLibrary: Dooley
reaction( "C3H6 + H <=> C2H4 + CH3", [3.30000E+024, -3.04, 15610])
# Reaction 347
# For the above reaction, deltaHrxn(T=298K) = -9.1 kcal/mol
# ReactionLibrary: Dooley
reaction( "C3H5-A + O2 <=> C3H4-A + HO2", [2.18000E+021, -2.85, 30755])
# Reaction 348
# For the above reaction, deltaHrxn(T=298K) = +7.5 kcal/mol
# ReactionLibrary: Dooley
reaction( "C2H2 + CH3 <=> C3H5-A", [1.04000E+051, -11.89, 36476])
# Reaction 349
# For the above reaction, deltaHrxn(T=298K) = -49.0 kcal/mol
# ReactionLibrary: Dooley
reaction( "C2H2 + CH3 <=> C3H4-A + H", [9.20000E+010, 0.54, 23950])
# Reaction 350
# For the above reaction, deltaHrxn(T=298K) = +7.5 kcal/mol
# ReactionLibrary: Dooley
reaction( "C3H4-A + H <=> C3H5-A", [7.34000E+054, -12.09, 26187])
# Reaction 351
# For the above reaction, deltaHrxn(T=298K) = -56.6 kcal/mol
# Substitution_O exact: [ O-HCs(CsHH) , HJ ]
reaction( "C2H5OH + H <=> C2H5 + H2O", [5.56800E+003, 3.2, 20470.2])
# Reaction 352
# Substitution_O estimate: (Average:) [ O-HCs(CsHH) , Y_1centerbirad ]
reaction( "C2H5OH + CH2 <=> C2H5 + CH2OH", [2.25400E+002, 3.22, 35386.2])
# Reaction 353
# Substitution_O exact: [ CsJ-CsHH , O-HCs(HHH) ]
reaction( "C2H5 + CH3OH <=> C2H5OH + CH3", [1.76400E+001, 3.76, 38997.6])
# Reaction 354
# R_Recombination estimate: (Average:) [ O2_birad , C_rad/H2/Cd ]
reaction( "O2 + C3H5-A <=> C3H5O2", [4.52000E+012, 0, 0])
# Reaction 355
# Disproportionation estimate: (Average:) [ O2_birad , Cdpri_Orad ]
reaction( "O2 + CH2CHO <=> HO2 + CH2CO", [6.97800E+012, -0.07, 2680.75])
# Reaction 356
# H_Abstraction estimate: (Average:) [ C/H3/O , CH2_triplet ]
reaction( "CH3OH + CH2 <=> CH2OH + CH3", [2.72100E+006, 1.73, 6190])
# Reaction 357
# H_Abstraction exact: [ O/H/NonDeC , CH2_triplet ]
reaction( "CH3OH + CH2 <=> CH3O + CH3", [1.44000E+001, 3.1, 6940])
# Reaction 358
# H_Abstraction estimate: (Average:) [ C/H3/O , Ct_rad ]
reaction( "CH3OH + C2H <=> CH2OH + C2H2", [1.80600E+012, 0, 0])
# Reaction 359
# H_Abstraction exact: [ O/H/NonDeC , Ct_rad ]
reaction( "CH3OH + C2H <=> CH3O + C2H2", [1.21000E+012, 0, 0])
# Reaction 360
# H_Abstraction estimate: (Average:) [ C/H3/O , InChI=1/C2H3/c1-2/h1H,2H2 ]
reaction( "CH3OH + C2H3 <=> CH2OH + C2H4", [1.50600E+002, 3.25, 5193.65])
# Reaction 361
# H_Abstraction estimate: (Average:) [ C/H3/O , InChI=1/C2H5/c1-2/h1H2,2H3 ]
reaction( "CH3OH + C2H5 <=> CH2OH + C2H6", [7.07900E+001, 3.14, 13824.6])
# Reaction 362
# H_Abstraction estimate: (Average:) [ C/H3/O , Cd_pri_rad ]
reaction( "CH3OH + HCCO <=> CH2OH + CH2CO", [1.50600E+002, 3.25, 5193.65])
# Reaction 363
# H_Abstraction exact: [ O/H/NonDeC , Cd_pri_rad ]
reaction( "CH3OH + HCCO <=> CH3O + CH2CO", [1.44000E+001, 3.1, 6940])
# Reaction 364
# H_Abstraction estimate: (Average:) [ C/H3/O , C_rad/H2/CO ]
reaction( "CH3OH + CH2CHO <=> CH2OH + CH3CHO", [7.07900E+001, 3.14, 13824.6])
# Reaction 365
# H_Abstraction estimate: (Average:) [ C/H3/O , C_rad/H2/Cs ]
reaction( "CH3OH + PC4H9 <=> CH2OH + C4H10", [7.07900E+001, 3.14, 13824.6])
# Reaction 366
# H_Abstraction estimate: (Average:) [ C/H3/O , C_rad/H/NonDeC ]
reaction( "CH3OH + SC4H9 <=> CH2OH + C4H10", [4.03500E-001, 3.83, 14491.2])
# Reaction 367
# Substitution_O exact: [ O-HCs(HHH) , HJ ]
reaction( "CH3OH + H <=> CH3 + H2O", [3.90400E+001, 4.36, 19098.1])
# Reaction 368
# ReactionLibrary: Dooley
reaction( "C3H4-P + H <=> C3H3 + H2", [1.30000E+006, 2, 5500])
# Reaction 369
# ReactionLibrary: Dooley
reaction( "C3H4-P + C3H3 <=> C3H4-A + C3H3", [6.14000E+006, 1.74, 10450])
# Reaction 370
# ReactionLibrary: Dooley
reaction( "C3H4-P + O <=> HCCO + CH3", [7.30000E+012, 0, 2250])
# Reaction 371
# ReactionLibrary: Dooley
reaction( "C3H4-P + O <=> C2H4 + CO", [1.00000E+013, 0, 2250])
# Reaction 372
# ReactionLibrary: Dooley
reaction( "C3H4-P + OH <=> C3H3 + H2O", [1.00000E+006, 2, 100])
# Reaction 373
# ReactionLibrary: Dooley
reaction( "C3H4-P + C2H <=> C2H2 + C3H3", [1.00000E+013, 0, 0])
# Reaction 374
# ReactionLibrary: Dooley
reaction( "C3H4-P + CH3 <=> C3H3 + CH4", [1.80000E+012, 0, 7700])
# Reaction 375
# ReactionLibrary: Dooley
reaction( "C3H4-P + C2H3 <=> C3H3 + C2H4", [1.00000E+012, 0, 7700])
# Reaction 376
# ReactionLibrary: Dooley
reaction( "C3H4-P + C3H5-A <=> C3H3 + C3H6", [1.00000E+012, 0, 7700])
# Reaction 377
# ReactionLibrary: Dooley
reaction( "C3H3 + H <=> C3H4-P", [1.50000E+013, 0, 0])
# Reaction 378
# ReactionLibrary: Dooley
reaction( "C3H3 + HO2 <=> C3H4-P + O2", [2.50000E+012, 0, 0])
# Reaction 379
# ReactionLibrary: Dooley
reaction( "C3H3 + HCO <=> C3H4-P + CO", [2.50000E+013, 0, 0])
# Reaction 380
# ReactionLibrary: Dooley
reaction( "C2H2 + CH3 <=> C3H4-P + H", [2.51000E+011, 0.56, 15453])
# Reaction 381
# For the above reaction, deltaHrxn(T=298K) = +6.7 kcal/mol
# H_Abstraction estimate: (Average:) [ C_rad/H2/O , C/H3/Ct ]
reaction( "CH2OH + C3H4-P <=> CH3OH + C3H3", [7.07900E+001, 3.14, 13824.6])
# Reaction 382
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , C/H3/Ct ]
reaction( "CH3O + C3H4-P <=> CH3OH + C3H3", [2.33600E+004, 2.37, 10827.5])
# Reaction 383
# ReactionLibrary: Dooley
reaction( "C3H4-P <=> C3H4-A", [3.12000E+058, -13.07, 92680])
# Reaction 384
# For the above reaction, deltaHrxn(T=298K) = +0.8 kcal/mol
# ReactionLibrary: Dooley
reaction( "C3H4-P + H <=> C3H4-A + H", [1.93000E+018, -1.01, 11523])
# Reaction 385
# For the above reaction, deltaHrxn(T=298K) = +0.8 kcal/mol
# ReactionLibrary: Dooley
reaction( "C3H4-P + H <=> C3H5-A", [9.02000E+059, -13.89, 33953])
# Reaction 386
# For the above reaction, deltaHrxn(T=298K) = -55.8 kcal/mol
# H_Abstraction estimate: (Average:) [ C/H3/Ct , O_atom_triplet ]
reaction( "C3H4-P + O <=> C3H3 + OH", [2.85000E+003, 3.05, 3123])
# Reaction 387
# H_Abstraction estimate: (Average:) [ C_rad/H2/Ct , H2O2 ]
reaction( "C3H3 + H2O2 <=> C3H4-P + HO2", [2.58100E-003, 4.23, 4433.12])
# Reaction 388
# H_Abstraction estimate: (Average:) [ C/H3/Ct , CH2_triplet ]
reaction( "C3H4-P + CH2 <=> C3H3 + CH3", [2.72100E+006, 1.73, 6190])
# Reaction 389
# H_Abstraction estimate: (Average:) [ C/H3/Ct , InChI=1/C2H5/c1-2/h1H2,2H3 ]
reaction( "C3H4-P + C2H5 <=> C3H3 + C2H6", [7.07900E+001, 3.14, 13824.6])
# Reaction 390
# H_Abstraction estimate: (Average:) [ C_rad/H2/Ct , CO_pri ]
reaction( "C3H3 + CH2O <=> C3H4-P + HCO", [9.18100E+000, 3.38, 9040])
# Reaction 391
# H_Abstraction estimate: (Average:) [ C/H3/Ct , Cd_pri_rad ]
reaction( "C3H4-P + HCCO <=> C3H3 + CH2CO", [1.50600E+002, 3.25, 5193.65])
# Reaction 392
# H_Abstraction estimate: (Average:) [ C/H3/Ct , C_rad/H2/CO ]
reaction( "C3H4-P + CH2CHO <=> C3H3 + CH3CHO", [7.07900E+001, 3.14, 13824.6])
# Reaction 393
# H_Abstraction estimate: (Average:) [ C/H3/Ct , C_rad/H2/Cs ]
reaction( "C3H4-P + PC4H9 <=> C3H3 + C4H10", [7.07900E+001, 3.14, 13824.6])
# Reaction 394
# H_Abstraction estimate: (Average:) [ C/H3/Ct , C_rad/H/NonDeC ]
reaction( "C3H4-P + SC4H9 <=> C3H3 + C4H10", [4.03500E-001, 3.83, 14491.2])
# Reaction 395
# R_Recombination estimate: (Average:) [ C_methyl , Ct_rad ]
reaction( "CH3 + C2H <=> C3H4-P", [1.00000E+013, 0, 0])
# Reaction 396
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , C_rad/H2/Ct ]
reaction( "C2H5 + C3H3 <=> C2H4 + C3H4-P", [1.15000E+013, -0.23, -43.33])
# Reaction 397
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H2/Ct ]
reaction( "C3H5-A + C3H3 <=> C3H4-A + C3H4-P", [2.85100E+011, 0, -195])
# Reaction 398
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , C_rad/H2/Ct ]
reaction( "CH3O + C3H3 <=> CH2O + C3H4-P", [1.36500E+013, -0.17, 1997.4])
# Reaction 399
# Disproportionation estimate: (Average:) [ O_Csrad , C_rad/H2/Ct ]
reaction( "CH2OH + C3H3 <=> CH2O + C3H4-P", [5.94600E+012, 0, 0])
# Reaction 400
# Disproportionation estimate: (Average:) [ COpri_Csrad , C_rad/H2/Ct ]
reaction( "CH2CHO + C3H3 <=> CH2CO + C3H4-P", [5.65500E+012, -0.03, 877.67])
# Reaction 401
# ReactionLibrary: Dooley
reaction( "C2H5OH + O2 <=> SC2H4OH + HO2", [1.50000E+013, 0, 50150])
# Reaction 402
# ReactionLibrary: Dooley
reaction( "C2H5OH + OH <=> SC2H4OH + H2O", [4.64000E+011, 0.15, 0])
# Reaction 403
# ReactionLibrary: Dooley
reaction( "C2H5OH + H <=> SC2H4OH + H2", [2.58000E+007, 1.65, 2827])
# Reaction 404
# ReactionLibrary: Dooley
reaction( "C2H5OH + HO2 <=> SC2H4OH + H2O2", [8.20000E+003, 2.55, 10750])
# Reaction 405
# ReactionLibrary: Dooley
reaction( "C2H5OH + O <=> SC2H4OH + OH", [1.88000E+007, 1.85, 1824])
# Reaction 406
# ReactionLibrary: Dooley
reaction( "C2H5OH + CH3 <=> SC2H4OH + CH4", [4.44000E+002, 2.9, 7690])
# Reaction 407
# ReactionLibrary: Dooley
reaction( "C2H5OH + C2H5 <=> SC2H4OH + C2H6", [5.00000E+010, 0, 10400])
# Reaction 408
# ReactionLibrary: Dooley
reaction( "SC2H4OH <=> CH3CHO + H", [1.00000E+014, 0, 25000])
# Reaction 409
# ReactionLibrary: Dooley
reaction( "SC2H4OH + O2 <=> CH3CHO + HO2", [3.81000E+006, 2, 1641])
# Reaction 410
# H_Abstraction estimate: (Average:) [ C/H2/CsO , CH2_triplet ]
reaction( "C2H5OH + CH2 <=> SC2H4OH + CH3", [1.51000E+000, 3.46, 7470])
# Reaction 411
# H_Abstraction estimate: (Average:) [ C/H2/CsO , Ct_rad ]
reaction( "C2H5OH + C2H <=> SC2H4OH + C2H2", [1.21000E+012, 0, 0])
# Reaction 412
# H_Abstraction estimate: (Average:) [ C/H2/CsO , InChI=1/C2H3/c1-2/h1H,2H2 ]
reaction( "C2H5OH + C2H3 <=> SC2H4OH + C2H4", [1.00400E+002, 3.25, 5193.65])
# Reaction 413
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , Cd_pri ]
reaction( "SC2H4OH + C3H4-A <=> C2H5OH + C3H3", [1.28300E+006, 2.12, 21850])
# Reaction 414
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , C/H3/Ct ]
reaction( "SC2H4OH + C3H4-P <=> C2H5OH + C3H3", [4.03500E-001, 3.83, 14491.2])
# Reaction 415
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , CO_pri ]
reaction( "SC2H4OH + CH2O <=> C2H5OH + HCO", [1.08000E+011, 0, 6960])
# Reaction 416
# H_Abstraction estimate: (Average:) [ C/H2/CsO , O_rad/NonDeC ]
reaction( "C2H5OH + CH3O <=> SC2H4OH + CH3OH", [2.37900E+008, 1.08, 10393])
# Reaction 417
# H_Abstraction estimate: (Average:) [ C/H2/CsO , C_rad/H2/O ]
reaction( "C2H5OH + CH2OH <=> SC2H4OH + CH3OH", [4.78100E-002, 4.07, 10198.3])
# Reaction 418
# H_Abstraction estimate: (Average:) [ C/H2/CsO , Cd_pri_rad ]
reaction( "C2H5OH + HCCO <=> SC2H4OH + CH2CO", [1.00400E+002, 3.25, 5193.65])
# Reaction 419
# H_Abstraction estimate: (Average:) [ C/H2/CsO , C_rad/H2/CO ]
reaction( "C2H5OH + CH2CHO <=> SC2H4OH + CH3CHO", [4.78100E-002, 4.07, 10198.3])
# Reaction 420
# H_Abstraction exact: [ C_rad/H/CsO , InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 ]
reaction( "SC2H4OH + C3H6 <=> C2H5OH + C3H5-A", [9.33000E-006, 4.97, 3640])
# Reaction 421
# H_Abstraction estimate: (Average:) [ C/H2/CsO , C_rad/H2/Cs ]
reaction( "C2H5OH + PC4H9 <=> SC2H4OH + C4H10", [8.50000E-006, 5.01, 5010])
# Reaction 422
# H_Abstraction estimate: (Average:) [ C/H2/CsO , C_rad/H/NonDeC ]
reaction( "C2H5OH + SC4H9 <=> SC2H4OH + C4H10", [2.12000E-006, 5.06, 4890])
# Reaction 423
# R_Recombination estimate: (Average:) [ C_rad/H/CsO , H_rad ]
reaction( "SC2H4OH + H <=> C2H5OH", [5.00000E+013, 0, 0])
# Reaction 424
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , C_rad/H/CsO ]
reaction( "C2H5 + SC2H4OH <=> C2H4 + C2H5OH", [6.33000E+014, -0.7, 0])
# Reaction 425
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H/CsO ]
reaction( "C3H5-A + SC2H4OH <=> C3H4-A + C2H5OH", [4.58000E+012, -0.35, -130])
# Reaction 426
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , C_rad/H/CsO ]
reaction( "CH3O + SC2H4OH <=> CH2O + C2H5OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 427
# Disproportionation estimate: (Average:) [ O_Csrad , C_rad/H/CsO ]
reaction( "CH2OH + SC2H4OH <=> CH2O + C2H5OH", [2.35000E+012, 0, 0])
# Reaction 428
# Disproportionation estimate: (Average:) [ COpri_Csrad , C_rad/H/CsO ]
reaction( "CH2CHO + SC2H4OH <=> CH2CO + C2H5OH", [5.65500E+012, -0.03, 877.67])
# Reaction 429
# Disproportionation estimate: (Average:) [ O_Csrad , C_rad/H/CsO ]
reaction( "SC2H4OH + SC2H4OH <=> CH3CHO + C2H5OH", [2.35000E+012, 0, 0])
# Reaction 430
# Disproportionation exact: [ O_Csrad , C_rad/H2/O ]
reaction( "SC2H4OH + CH2OH <=> CH3CHO + CH3OH", [4.82000E+012, 0, 0])
# Reaction 431
# Disproportionation exact: [ O_Csrad , O_rad/NonDeC ]
reaction( "SC2H4OH + CH3O <=> CH3CHO + CH3OH", [2.41000E+013, 0, 0])
# Reaction 432
# Disproportionation exact: [ O_Csrad , O_pri_rad ]
reaction( "SC2H4OH + OH <=> CH3CHO + H2O", [2.41000E+013, 0, 0])
# Reaction 433
# Disproportionation estimate: (Average:) [ O_Csrad , C_rad/H2/Ct ]
reaction( "SC2H4OH + C3H3 <=> CH3CHO + C3H4-P", [5.94600E+012, 0, 0])
# Reaction 434
# Disproportionation exact: [ O_atom_triplet , O_Csrad ]
reaction( "O + SC2H4OH <=> OH + CH3CHO", [9.04000E+013, 0, 0])
# Reaction 435
# Disproportionation exact: [ H_rad , O_Csrad ]
reaction( "H + SC2H4OH <=> H2 + CH3CHO", [6.03000E+012, 0, 0])
# Reaction 436
# Disproportionation exact: [ O_rad/NonDeO , O_Csrad ]
reaction( "HO2 + SC2H4OH <=> H2O2 + CH3CHO", [1.21000E+013, 0, 0])
# Reaction 437
# Disproportionation exact: [ CH2_triplet , O_Csrad ]
reaction( "CH2 + SC2H4OH <=> CH3 + CH3CHO", [1.21000E+012, 0, 0])
# Reaction 438
# Disproportionation exact: [ C_methyl , O_Csrad ]
reaction( "CH3 + SC2H4OH <=> CH4 + CH3CHO", [2.41000E+012, 0, 0])
# Reaction 439
# Disproportionation exact: [ Ct_rad , O_Csrad ]
reaction( "C2H + SC2H4OH <=> C2H2 + CH3CHO", [3.61000E+013, 0, 0])
# Reaction 440
# Disproportionation exact: [ Cd_pri_rad , O_Csrad ]
reaction( "C2H3 + SC2H4OH <=> C2H4 + CH3CHO", [3.01000E+013, 0, 0])
# Reaction 441
# Disproportionation exact: [ C_rad/H2/Cs , O_Csrad ]
reaction( "C2H5 + SC2H4OH <=> C2H6 + CH3CHO", [2.41000E+012, 0, 0])
# Reaction 442
# Disproportionation exact: [ Cd_pri_rad , O_Csrad ]
reaction( "C3H3 + SC2H4OH <=> C3H4-A + CH3CHO", [3.01000E+013, 0, 0])
# Reaction 443
# Disproportionation exact: [ CO_pri_rad , O_Csrad ]
reaction( "HCO + SC2H4OH <=> CH2O + CH3CHO", [1.81000E+014, 0, 0])
# Reaction 444
# Disproportionation exact: [ Cd_pri_rad , O_Csrad ]
reaction( "HCCO + SC2H4OH <=> CH2CO + CH3CHO", [3.01000E+013, 0, 0])
# Reaction 445
# Disproportionation estimate: (Average:) [ C_rad/H2/CO , O_Csrad ]
reaction( "CH2CHO + SC2H4OH <=> CH3CHO + CH3CHO", [5.94600E+012, 0, 0])
# Reaction 446
# Disproportionation exact: [ C_rad/H2/Cd , O_Csrad ]
reaction( "C3H5-A + SC2H4OH <=> C3H6 + CH3CHO", [1.81000E+013, 0, 0])
# Reaction 447
# Disproportionation exact: [ C_rad/H2/Cs , O_Csrad ]
reaction( "PC4H9 + SC2H4OH <=> C4H10 + CH3CHO", [2.41000E+012, 0, 0])
# Reaction 448
# Disproportionation exact: [ C_rad/H/NonDeC , O_Csrad ]
reaction( "SC4H9 + SC2H4OH <=> C4H10 + CH3CHO", [2.35000E+012, 0, 0])
# Reaction 449
# ReactionLibrary: Dooley
reaction( "C2H3O1-2 <=> CH2CHO", [1.00000E+014, 0, 14000])
# Reaction 450
# ReactionLibrary: Dooley
reaction( "C3H6 + O <=> CH3CHCO + H + H", [2.50000E+007, 1.76, 76])
# Reaction 451
# ReactionLibrary: Dooley
reaction( "CH3CHCO + OH <=> C2H5 + CO2", [1.73000E+012, 0, -1010])
# Reaction 452
# ReactionLibrary: Dooley
reaction( "CH3CHCO + H <=> C2H5 + CO", [4.40000E+012, 0, 1459])
# Reaction 453
# ReactionLibrary: Dooley
reaction( "CH3CHCO + O <=> CH3CHO + CO", [3.20000E+012, 0, -437])
# Reaction 454
# ReactionLibrary: Dooley
reaction( "CH3CHCO + OH <=> SC2H4OH + CO", [2.00000E+012, 0, -1010])
# Reaction 455
# R_Recombination exact: [ C_methyl , Cd_pri_rad ]
reaction( "CH3 + HCCO <=> CH3CHCO", [7.23000E+013, 0, 0])
# Reaction 456
# ReactionLibrary: Dooley
reaction( "CH3O2 + CH3 <=> CH3O + CH3O", [5.08000E+012, 0, -1411])
# Reaction 457
# ReactionLibrary: Dooley
reaction( "CH3O2 + CH3O2 <=> CH2O + CH3OH + O2", [3.11000E+014, -1.61, -1051])
# Reaction 458
# ReactionLibrary: Dooley
reaction( "CH3O2 + CH3O2 <=> O2 + CH3O + CH3O", [1.40000E+016, -1.61, 1860])
# Reaction 459
# ReactionLibrary: Dooley
reaction( "CH3O2 + H <=> CH3O + OH", [9.60000E+013, 0, 0])
# Reaction 460
# ReactionLibrary: Dooley
reaction( "CH3O2 + O <=> CH3O + O2", [3.60000E+013, 0, 0])
# Reaction 461
# ReactionLibrary: Dooley
reaction( "CH3O2 + OH <=> CH3OH + O2", [6.00000E+013, 0, 0])
# Reaction 462
# Substitution_O estimate: (Average:) [ O-RRrad , HJ ]
reaction( "CH3O2 + H <=> CH3OH + O", [2.25400E+002, 3.22, 35386.2])
# Reaction 463
# Oa_R_Recombination estimate: (Average:) [ O_rad/NonDe , Oa ]
reaction( "CH3O + O <=> CH3O2", [1.00000E+013, 0, 0])
# Reaction 464
# ReactionLibrary: Dooley
reaction( "C3H3 + H <=> C3H2(1) + H2", [5.00000E+013, 0, 1000])
# Reaction 465
# ReactionLibrary: Dooley
reaction( "C3H3 + OH <=> C3H2(1) + H2O", [2.00000E+013, 0, 0])
# Reaction 466
# ReactionLibrary: Dooley
reaction( "C3H2(1) + H <=> C3H3", [1.00000E+013, 0, 0])
# Reaction 467
# ReactionLibrary: Dooley
reaction( "C3H2(1) + O <=> C2H2 + CO", [6.80000E+013, 0, 0])
# Reaction 468
# ReactionLibrary: Dooley
reaction( "C3H2(1) + OH <=> HCO + C2H2", [6.80000E+013, 0, 0])
# Reaction 469
# ReactionLibrary: Dooley
reaction( "C3H2(1) + O2 <=> HCCO + H + CO", [2.00000E+012, 0, 1000])
# Reaction 470
# ReactionLibrary: Dooley
reaction( "C3H2(1) + CH <=> C4H2 + H", [5.00000E+013, 0, 0])
# Reaction 471
# ReactionLibrary: Dooley
reaction( "C3H2(1) + O2 <=> HCO + HCCO", [5.00000E+013, 0, 0])
# Reaction 472
# ReactionLibrary: Dooley
reaction( "C4H2 + O <=> C3H2(1) + CO", [2.70000E+013, 0, 1720])
# Reaction 473
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Orad_O_H ] Ea computed using Evans-Polanyi dHrxn(298K)=-49.3 kcal/mol and alpha=0.01.
reaction( "C3H2(1) + HO2 <=> C3H3 + O2", [5.78500E+006, 1.86, 12451.7])
# Reaction 474
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H2/CsO ]
reaction( "C3H2(1) + C2H5OH <=> C3H3 + SC2H4OH", [2.00800E+002, 3.25, 5193.65])
# Reaction 475
# H_Abstraction estimate: (Average:) [ C/H3/O , Cd_pri_rad ]
reaction( "CH3OH + C3H2(1) <=> CH2OH + C3H3", [3.01300E+002, 3.25, 5193.65])
# Reaction 476
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , Cd_pri ] Ea computed using Evans-Polanyi dHrxn(298K)=-5.6 kcal/mol and alpha=0.30.
reaction( "CH3O + C3H3 <=> CH3OH + C3H2(1)", [5.78000E+006, 1.85, 5821.37])
# Reaction 477
# H_Abstraction exact: [ H2O2 , Cd_pri_rad ]
reaction( "H2O2 + C3H2(1) <=> HO2 + C3H3", [4.00000E+000, 3.52, -7480])
# Reaction 478
# H_Abstraction exact: [ C_methyl , Cd_pri ]
reaction( "CH3 + C3H3 <=> CH4 + C3H2(1)", [3.24000E+003, 2.58, 14040])
# Reaction 479
# H_Abstraction estimate: (Average:) [ Ct_rad , Cd_pri ]
reaction( "C2H + C3H3 <=> C2H2 + C3H2(1)", [1.21000E+012, 0, 0])
# Reaction 480
# H_Abstraction estimate: (Average:) [ InChI=1/C2H3/c1-2/h1H,2H2 , Cd_pri ]
reaction( "C2H3 + C3H3 <=> C2H4 + C3H2(1)", [1.47000E+013, 0, 13100])
# Reaction 481
# H_Abstraction estimate: (Average:) [ InChI=1/C2H5/c1-2/h1H2,2H3 , Cd_pri ]
reaction( "C2H5 + C3H3 <=> C2H6 + C3H2(1)", [7.82000E+012, 0, 19700])
# Reaction 482
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "C3H4-A + C3H2(1) <=> C3H3 + C3H3", [1.17600E+014, 0, 13100])
# Reaction 483
# H_Abstraction estimate: (Average:) [ InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 , Cd_pri_rad ]
reaction( "C3H6 + C3H2(1) <=> C3H5-A + C3H3", [4.63800E+013, 0, 7500])
# Reaction 484
# H_Abstraction exact: [ CO_pri , Cd_pri_rad ]
reaction( "CH2O + C3H2(1) <=> HCO + C3H3", [1.08400E+004, 2.81, 5860])
# Reaction 485
# H_Abstraction exact: [ Cd_pri_rad , Cd_pri ]
reaction( "HCCO + C3H3 <=> CH2CO + C3H2(1)", [1.47000E+013, 0, 13100])
# Reaction 486
# H_Abstraction exact: [ C_rad/H2/Cs , Cd_pri ]
reaction( "PC4H9 + C3H3 <=> C4H10 + C3H2(1)", [7.82000E+012, 0, 19700])
# Reaction 487
# H_Abstraction exact: [ C/H2/NonDeC , Cd_pri_rad ]
reaction( "C4H10 + C3H2(1) <=> SC4H9 + C3H3", [4.08000E+003, 3.1, 8820])
# Reaction 488
# H_Abstraction estimate: (Average:) [ C_rad/H2/CO , Cd_pri ]
reaction( "CH2CHO + C3H3 <=> CH3CHO + C3H2(1)", [2.89300E+009, 1.06, 23350])
# Reaction 489
# H_Abstraction estimate: (Average:) [ C/H3/Ct , Cd_pri_rad ]
reaction( "C3H4-P + C3H2(1) <=> C3H3 + C3H3", [3.01300E+002, 3.25, 5193.65])
# Reaction 490
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H2(1) + C2H5 <=> C3H3 + C2H4", [9.12000E+014, -0.7, 0])
# Reaction 491
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_Orad ]
reaction( "C3H2(1) + CH3O <=> C3H3 + CH2O", [8.19200E+013, -0.17, 1997.4])
# Reaction 492
# Disproportionation exact: [ Cd_pri_rad , O_Csrad ]
reaction( "C3H2(1) + CH2OH <=> C3H3 + CH2O", [6.02000E+013, 0, 0])
# Reaction 493
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cdpri_Orad ]
reaction( "C3H2(1) + CH2CHO <=> C3H3 + CH2CO", [6.97800E+012, -0.07, 2680.75])
# Reaction 494
# Disproportionation exact: [ Cd_pri_rad , Cdpri_Csrad ]
reaction( "C3H2(1) + C3H5-A <=> C3H3 + C3H4-A", [4.82000E+012, 0, 0])
# Reaction 495
# Disproportionation exact: [ Cd_pri_rad , O_Csrad ]
reaction( "C3H2(1) + SC2H4OH <=> C3H3 + CH3CHO", [6.02000E+013, 0, 0])
# Reaction 496
# ReactionLibrary: Dooley
reaction( "C2H5OH + O2 <=> PC2H4OH + HO2", [2.00000E+013, 0, 52800])
# Reaction 497
# ReactionLibrary: Dooley
reaction( "C2H5OH + OH <=> PC2H4OH + H2O", [1.74000E+011, 0.27, 600])
# Reaction 498
# ReactionLibrary: Dooley
reaction( "C2H5OH + H <=> PC2H4OH + H2", [1.23000E+007, 1.8, 5098])
# Reaction 499
# ReactionLibrary: Dooley
reaction( "C2H5OH + HO2 <=> PC2H4OH + H2O2", [1.23000E+004, 2.55, 15750])
# Reaction 500
# ReactionLibrary: Dooley
reaction( "C2H5OH + O <=> PC2H4OH + OH", [9.41000E+007, 1.7, 5459])
# Reaction 501
# ReactionLibrary: Dooley
reaction( "C2H5OH + CH3 <=> PC2H4OH + CH4", [1.33000E+002, 3.18, 9362])
# Reaction 502
# ReactionLibrary: Dooley
reaction( "C2H5OH + C2H5 <=> PC2H4OH + C2H6", [5.00000E+010, 0, 13400])
# Reaction 503
# ReactionLibrary: Dooley
reaction( "C2H4 + OH <=> PC2H4OH", [4.17000E+020, -2.84, 1240])
# Reaction 504
# H_Abstraction estimate: (Average:) [ C/H3/Cs , CH2_triplet ]
reaction( "C2H5OH + CH2 <=> PC2H4OH + CH3", [2.72100E+006, 1.73, 6190])
# Reaction 505
# H_Abstraction exact: [ C/H3/Cs , Ct_rad ]
reaction( "C2H5OH + C2H <=> PC2H4OH + C2H2", [1.80600E+012, 0, 0])
# Reaction 506
# H_Abstraction estimate: (Average:) [ C/H3/Cs , InChI=1/C2H3/c1-2/h1H,2H2 ]
reaction( "C2H5OH + C2H3 <=> PC2H4OH + C2H4", [1.50600E+002, 3.25, 5193.65])
# Reaction 507
# H_Abstraction exact: [ C_rad/H2/Cs , Cd_pri ]
reaction( "PC2H4OH + C3H4-A <=> C2H5OH + C3H3", [3.12800E+013, 0, 19700])
# Reaction 508
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , C/H3/Ct ]
reaction( "PC2H4OH + C3H4-P <=> C2H5OH + C3H3", [7.07900E+001, 3.14, 13824.6])
# Reaction 509
# H_Abstraction exact: [ C_rad/H2/Cs , CO_pri ]
reaction( "PC2H4OH + CH2O <=> C2H5OH + HCO", [5.50000E+003, 2.81, 5860])
# Reaction 510
# H_Abstraction exact: [ C/H3/Cs , O_rad/NonDeC ]
reaction( "C2H5OH + CH3O <=> PC2H4OH + CH3OH", [1.58100E+011, 0, 7000])
# Reaction 511
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , C/H3/O ]
reaction( "PC2H4OH + CH3OH <=> C2H5OH + CH2OH", [7.07900E+001, 3.14, 13824.6])
# Reaction 512
# H_Abstraction estimate: (Average:) [ C/H3/Cs , Cd_pri_rad ]
reaction( "C2H5OH + HCCO <=> PC2H4OH + CH2CO", [1.50600E+002, 3.25, 5193.65])
# Reaction 513
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , C/H3/CO ]
reaction( "PC2H4OH + CH3CHO <=> C2H5OH + CH2CHO", [7.07900E+001, 3.14, 13824.6])
# Reaction 514
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 ]
reaction( "PC2H4OH + C3H6 <=> C2H5OH + C3H5-A", [1.68000E+012, 0, 12400])
# Reaction 515
# H_Abstraction exact: [ C_rad/H2/Cs , C/H3/Cs ]
reaction( "PC2H4OH + C4H10 <=> C2H5OH + PC4H9", [3.95400E+003, 2.71, 12920])
# Reaction 516
# H_Abstraction exact: [ C_rad/H2/Cs , C/H2/NonDeC ]
reaction( "PC2H4OH + C4H10 <=> C2H5OH + SC4H9", [6.16000E+003, 2.66, 10100])
# Reaction 517
# R_Recombination exact: [ C_rad/H2/Cs , H_rad ]
reaction( "PC2H4OH + H <=> C2H5OH", [1.00000E+014, 0, 0])
# Reaction 518
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cs ]
reaction( "C2H5 + PC2H4OH <=> C2H4 + C2H5OH", [6.90000E+013, -0.35, 0])
# Reaction 519
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cs ]
reaction( "C3H5-A + PC2H4OH <=> C3H4-A + C2H5OH", [9.64000E+011, 0, -130])
# Reaction 520
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , C_rad/H2/Cs ]
reaction( "CH3O + PC2H4OH <=> CH2O + C2H5OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 521
# Disproportionation exact: [ O_Csrad , C_rad/H2/Cs ]
reaction( "CH2OH + PC2H4OH <=> CH2O + C2H5OH", [2.41000E+012, 0, 0])
# Reaction 522
# Disproportionation estimate: (Average:) [ COpri_Csrad , C_rad/H2/Cs ]
reaction( "CH2CHO + PC2H4OH <=> CH2CO + C2H5OH", [5.65500E+012, -0.03, 877.67])
# Reaction 523
# Disproportionation exact: [ O_Csrad , C_rad/H2/Cs ]
reaction( "SC2H4OH + PC2H4OH <=> CH3CHO + C2H5OH", [2.41000E+012, 0, 0])
# Reaction 524
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , C/H2/CsO ]
reaction( "PC2H4OH + C2H5OH <=> C2H5OH + SC2H4OH", [8.50000E-006, 5.01, 5010])
# Reaction 525
# intra_H_migration estimate: (Average:) [ Others-R2H_S , C_rad_out_2H , Cs_H_out_H/NonDeO ]
reaction( "PC2H4OH <=> SC2H4OH", [2.33800E+009, 1.09, 31850])
# Reaction 526
# H_Abstraction exact: [ C_rad/H2/Cs , Cd_pri ]
reaction( "PC2H4OH + C3H3 <=> C2H5OH + C3H2(1)", [1.56400E+013, 0, 19700])
# Reaction 527
# ReactionLibrary: Dooley
reaction( "CH3CHO + H <=> CH3CO + H2", [1.11000E+013, 0, 3110])
# Reaction 528
# ReactionLibrary: Dooley
reaction( "CH3CHO + O <=> CH3CO + OH", [5.94000E+012, 0, 1868])
# Reaction 529
# ReactionLibrary: Dooley
reaction( "CH3CHO + OH <=> CH3CO + H2O", [2.00000E+006, 1.8, 1300])
# Reaction 530
# ReactionLibrary: Dooley
reaction( "CH3CHO + O2 <=> CH3CO + HO2", [3.01000E+013, 0, 39150])
# Reaction 531
# ReactionLibrary: Dooley
reaction( "CH3CHO + CH3 <=> CH3CO + CH4", [1.76000E+003, 2.79, 4950])
# Reaction 532
# ReactionLibrary: Dooley
reaction( "CH3CHO + HO2 <=> CH3CO + H2O2", [3.01000E+012, 0, 11920])
# Reaction 533
# ReactionLibrary: Dooley
reaction( "CH3CO + H <=> CH2CO + H2", [2.00000E+013, 0, 0])
# Reaction 534
# ReactionLibrary: Dooley
reaction( "CH3CO + O <=> CH2CO + OH", [2.00000E+013, 0, 0])
# Reaction 535
# ReactionLibrary: Dooley
reaction( "CH3CO + CH3 <=> CH2CO + CH4", [5.00000E+013, 0, 0])
# Reaction 536
# ReactionLibrary: Dooley
reaction( "C3H5-A + O2 <=> CH3CO + CH2O", [7.14000E+015, -1.21, 21046])
# Reaction 537
# For the above reaction, deltaHrxn(T=298K) = -68.8 kcal/mol
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , C_rad/H2/Cs ]
reaction( "CH3CO + PC2H4OH <=> CH2CO + C2H5OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 538
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , C_rad/H/CsO ]
reaction( "CH3CO + SC2H4OH <=> CH2CO + C2H5OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 539
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , C_rad/H2/O ]
reaction( "CH3CO + CH2OH <=> CH2CO + CH3OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 540
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , O_rad/NonDeC ]
reaction( "CH3CO + CH3O <=> CH2CO + CH3OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 541
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , O_pri_rad ]
reaction( "CH3CO + OH <=> CH2CO + H2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 542
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , C_rad/H2/Ct ]
reaction( "CH3CO + C3H3 <=> CH2CO + C3H4-P", [4.09600E+013, -0.17, 1997.4])
# Reaction 543
# H_Abstraction estimate: (Average:) [ CO/H/NonDe , C_rad/H/CsO ]
reaction( "CH3CHO + SC2H4OH <=> CH3CO + C2H5OH", [8.39000E+004, 1.96, 5696.67])
# Reaction 544
# ReactionLibrary: Dooley
reaction( "C2H3O1-2 <=> CH3CO", [8.50000E+014, 0, 14000])
# Reaction 545
# H_Abstraction exact: [ CO/H/NonDe , Cd_pri_rad ]
reaction( "CH3CHO + C3H2(1) <=> CH3CO + C3H3", [1.62600E+011, 0, 3680])
# Reaction 546
# H_Abstraction estimate: (Average:) [ CO/H/NonDe , C_rad/H2/Cs ]
reaction( "CH3CHO + PC2H4OH <=> CH3CO + C2H5OH", [3.80000E+011, 0, 7210])
# Reaction 547
# H_Abstraction estimate: (Average:) [ C_rad/H2/O , CO/H/NonDe ]
reaction( "CH2OH + CH3CHO <=> CH3OH + CH3CO", [3.80000E+011, 0, 7210])
# Reaction 548
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , CO/H/NonDe ]
reaction( "CH3O + CH3CHO <=> CH3OH + CH3CO", [3.01000E+012, 0, 11920])
# Reaction 549
# H_Abstraction estimate: (Average:) [ Ct_rad , CO/H/NonDe ] Ea computed using Evans-Polanyi dHrxn(298K)=-43.3 kcal/mol and alpha=0.01.
reaction( "C2H + CH3CHO <=> C2H2 + CH3CO", [2.89300E+006, 1.86, 12506.2])
# Reaction 550
# H_Abstraction estimate: (Average:) [ InChI=1/C2H3/c1-2/h1H,2H2 , CO/H/NonDe ]
reaction( "C2H3 + CH3CHO <=> C2H4 + CH3CO", [8.13000E+010, 0, 3680])
# Reaction 551
# H_Abstraction estimate: (Average:) [ InChI=1/C2H5/c1-2/h1H2,2H3 , CO/H/NonDe ]
reaction( "C2H5 + CH3CHO <=> C2H6 + CH3CO", [3.80000E+011, 0, 7210])
# Reaction 552
# H_Abstraction exact: [ Cd_pri_rad , CO/H/NonDe ]
reaction( "C3H3 + CH3CHO <=> C3H4-A + CH3CO", [8.13000E+010, 0, 3680])
# Reaction 553
# H_Abstraction estimate: (Average:) [ InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 , CO_rad/NonDe ]
reaction( "C3H6 + CH3CO <=> C3H5-A + CH3CHO", [9.06000E+003, 2.75, 17530])
# Reaction 554
# H_Abstraction exact: [ CO_pri , CO_rad/NonDe ]
reaction( "CH2O + CH3CO <=> HCO + CH3CHO", [1.81000E+011, 0, 12920])
# Reaction 555
# H_Abstraction exact: [ Cd_pri_rad , CO/H/NonDe ]
reaction( "HCCO + CH3CHO <=> CH2CO + CH3CO", [8.13000E+010, 0, 3680])
# Reaction 556
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , CO/H/NonDe ]
reaction( "PC4H9 + CH3CHO <=> C4H10 + CH3CO", [3.80000E+011, 0, 7210])
# Reaction 557
# H_Abstraction estimate: (Average:) [ C_rad/H/NonDeC , CO/H/NonDe ]
reaction( "SC4H9 + CH3CHO <=> C4H10 + CH3CO", [8.39000E+004, 1.96, 5696.67])
# Reaction 558
# H_Abstraction estimate: (Average:) [ C_rad/H2/CO , CO/H/NonDe ]
reaction( "CH2CHO + CH3CHO <=> CH3CHO + CH3CO", [3.80000E+011, 0, 7210])
# Reaction 559
# H_Abstraction estimate: (Average:) [ C_rad/H2/Ct , CO/H/NonDe ]
reaction( "C3H3 + CH3CHO <=> C3H4-P + CH3CO", [3.80000E+011, 0, 7210])
# Reaction 560
# R_Addition_MultipleBond estimate: (Average:) [ Cd/H2_Ck , H_rad ]
reaction( "CH2CO + H <=> CH3CO", [1.88300E+013, 0, 2900])
# Reaction 561
# R_Recombination estimate: (Average:) [ CO_rad/NonDe , H_rad ]
reaction( "CH3CO + H <=> CH3CHO", [1.00000E+013, 0, 0])
# Reaction 562
# Disproportionation estimate: (Average:) [ O2_birad , Cmethyl_COrad ]
reaction( "O2 + CH3CO <=> HO2 + CH2CO", [8.19200E+013, -0.17, 1997.4])
# Reaction 563
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_COrad ]
reaction( "HO2 + CH3CO <=> H2O2 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 564
# Disproportionation estimate: (Average:) [ CH2_triplet , Cmethyl_COrad ]
reaction( "CH2 + CH3CO <=> CH3 + CH2CO", [9.03000E+013, 0, 0])
# Reaction 565
# Disproportionation estimate: (Average:) [ Ct_rad , Cmethyl_COrad ]
reaction( "C2H + CH3CO <=> C2H2 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 566
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_COrad ]
reaction( "C2H3 + CH3CO <=> C2H4 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 567
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , Cmethyl_Csrad ]
reaction( "CH3CO + C2H5 <=> CH3CHO + C2H4", [4.09600E+013, -0.17, 1997.4])
# Reaction 568
# Disproportionation estimate: (Average:) [ C_rad/H2/Cs , Cmethyl_COrad ]
reaction( "C2H5 + CH3CO <=> C2H6 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 569
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_COrad ]
reaction( "C3H3 + CH3CO <=> C3H4-A + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 570
# Disproportionation estimate: (Average:) [ CO_pri_rad , Cmethyl_COrad ]
reaction( "HCO + CH3CO <=> CH2O + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 571
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , Cmethyl_Orad ]
reaction( "CH3CO + CH3O <=> CH3CHO + CH2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 572
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , O_Csrad ]
reaction( "CH3CO + CH2OH <=> CH3CHO + CH2O", [1.81000E+014, 0, 0])
# Reaction 573
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_COrad ]
reaction( "HCCO + CH3CO <=> CH2CO + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 574
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , Cdpri_Orad ]
reaction( "CH3CO + CH2CHO <=> CH3CHO + CH2CO", [3.48900E+012, -0.07, 2680.75])
# Reaction 575
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , Cdpri_Csrad ]
reaction( "CH3CO + C3H5-A <=> CH3CHO + C3H4-A", [3.48900E+012, -0.07, 2680.75])
# Reaction 576
# Disproportionation estimate: (Average:) [ C_rad/H2/Cd , Cmethyl_COrad ]
reaction( "C3H5-A + CH3CO <=> C3H6 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 577
# Disproportionation estimate: (Average:) [ C_rad/H2/Cs , Cmethyl_COrad ]
reaction( "PC4H9 + CH3CO <=> C4H10 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 578
# Disproportionation estimate: (Average:) [ C_rad/H/NonDeC , Cmethyl_COrad ]
reaction( "SC4H9 + CH3CO <=> C4H10 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 579
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , O_Csrad ]
reaction( "CH3CO + SC2H4OH <=> CH3CHO + CH3CHO", [1.81000E+014, 0, 0])
# Reaction 580
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_COrad ]
reaction( "C3H2(1) + CH3CO <=> C3H3 + CH2CO", [8.19200E+013, -0.17, 1997.4])
# Reaction 581
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , Cmethyl_COrad ]
reaction( "CH3CO + CH3CO <=> CH3CHO + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 582
# intra_H_migration estimate: (Average:) [ Others-R2H_S , C_rad_out_2H , CO_H_out ]
reaction( "CH2CHO <=> CH3CO", [2.04300E+007, 1.41, 28733.1])
# Reaction 583
# ReactionLibrary: Dooley
reaction( "C2H5 + HO2 <=> C2H5O + OH", [1.10000E+013, 0, 0])
# Reaction 584
# ReactionLibrary: Dooley
reaction( "C2H5O + O2 <=> CH3CHO + HO2", [4.28000E+010, 0, 1097])
# Reaction 585
# ReactionLibrary: Dooley
reaction( "CH3 + CH2O <=> C2H5O", [3.00000E+011, 0, 6336])
# Reaction 586
# ReactionLibrary: Dooley
reaction( "CH3CHO + H <=> C2H5O", [8.00000E+012, 0, 6400])
# Reaction 587
# ReactionLibrary: Dooley
reaction( "C2H5OH + OH <=> C2H5O + H2O", [7.46000E+011, 0.3, 1634])
# Reaction 588
# ReactionLibrary: Dooley
reaction( "C2H5OH + H <=> C2H5O + H2", [1.50000E+007, 1.6, 3038])
# Reaction 589
# ReactionLibrary: Dooley
reaction( "C2H5OH + HO2 <=> C2H5O + H2O2", [2.50000E+012, 0, 24000])
# Reaction 590
# ReactionLibrary: Dooley
reaction( "C2H5OH + O <=> C2H5O + OH", [1.58000E+007, 2, 4448])
# Reaction 591
# ReactionLibrary: Dooley
reaction( "C2H5OH + CH3 <=> C2H5O + CH4", [1.34000E+002, 2.92, 7452])
# Reaction 592
# ReactionLibrary: Dooley
reaction( "C4H10 + C2H5O <=> PC4H9 + C2H5OH", [3.00000E+011, 0, 7000])
# Reaction 593
# ReactionLibrary: Dooley
reaction( "C4H10 + C2H5O <=> SC4H9 + C2H5OH", [6.00000E+011, 0, 7000])
# Reaction 594
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , Orad_O_H ]
reaction( "C2H5O + HO2 <=> C2H5OH + O2", [1.75000E+010, 0, -3275])
# Reaction 595
# H_Abstraction exact: [ O/H/NonDeC , CH2_triplet ]
reaction( "C2H5OH + CH2 <=> C2H5O + CH3", [1.44000E+001, 3.1, 6940])
# Reaction 596
# H_Abstraction exact: [ O/H/NonDeC , Ct_rad ]
reaction( "C2H5OH + C2H <=> C2H5O + C2H2", [1.21000E+012, 0, 0])
# Reaction 597
# H_Abstraction estimate: (Average:) [ O/H/NonDeC , InChI=1/C2H3/c1-2/h1H,2H2 ]
reaction( "C2H5OH + C2H3 <=> C2H5O + C2H4", [1.44000E+001, 3.1, 6940])
# Reaction 598
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , InChI=1/C2H6/c1-2/h1-2H3 ]
reaction( "C2H5O + C2H6 <=> C2H5OH + C2H5", [3.16200E+011, 0, 7000])
# Reaction 599
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , Cd_pri ] Ea computed using Evans-Polanyi dHrxn(298K)=-14.2 kcal/mol and alpha=0.30.
reaction( "C2H5O + C3H4-A <=> C2H5OH + C3H3", [2.31200E+007, 1.85, 3227.1])
# Reaction 600
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , C/H3/Ct ]
reaction( "C2H5O + C3H4-P <=> C2H5OH + C3H3", [2.33600E+004, 2.37, 10827.5])
# Reaction 601
# H_Abstraction exact: [ O_rad/NonDeC , CO_pri ]
reaction( "C2H5O + CH2O <=> C2H5OH + HCO", [1.02000E+011, 0, 2980])
# Reaction 602
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , O/H/NonDeC ]
reaction( "C2H5O + CH3OH <=> C2H5OH + CH3O", [5.67000E-002, 3.86, 8760])
# Reaction 603
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , C/H3/O ]
reaction( "C2H5O + CH3OH <=> C2H5OH + CH2OH", [2.33600E+004, 2.37, 10827.5])
# Reaction 604
# H_Abstraction exact: [ O/H/NonDeC , Cd_pri_rad ]
reaction( "C2H5OH + HCCO <=> C2H5O + CH2CO", [1.44000E+001, 3.1, 6940])
# Reaction 605
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , C/H3/CO ]
reaction( "C2H5O + CH3CHO <=> C2H5OH + CH2CHO", [2.33600E+004, 2.37, 10827.5])
# Reaction 606
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 ]
reaction( "C2H5O + C3H6 <=> C2H5OH + C3H5-A", [7.90200E-001, 3.82, 1630])
# Reaction 607
# R_Recombination estimate: (Average:) [ O_rad/NonDe , H_rad ]
reaction( "C2H5O + H <=> C2H5OH", [1.00000E+013, 0, 0])
# Reaction 608
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , O_rad/NonDeC ]
reaction( "C2H5 + C2H5O <=> C2H4 + C2H5OH", [7.23000E+013, 0, 0])
# Reaction 609
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , O_rad/NonDeC ]
reaction( "C3H5-A + C2H5O <=> C3H4-A + C2H5OH", [6.03000E+012, 0, 0])
# Reaction 610
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , O_rad/NonDeC ]
reaction( "CH3O + C2H5O <=> CH2O + C2H5OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 611
# Disproportionation exact: [ O_Csrad , O_rad/NonDeC ]
reaction( "CH2OH + C2H5O <=> CH2O + C2H5OH", [2.41000E+013, 0, 0])
# Reaction 612
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , O_rad/NonDeC ]
reaction( "CH3CO + C2H5O <=> CH2CO + C2H5OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 613
# Disproportionation estimate: (Average:) [ COpri_Csrad , O_rad/NonDeC ]
reaction( "CH2CHO + C2H5O <=> CH2CO + C2H5OH", [5.65500E+012, -0.03, 877.67])
# Reaction 614
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , C_rad/H2/Cs ]
reaction( "C2H5O + PC2H4OH <=> CH3CHO + C2H5OH", [1.51400E+011, 0.23, 131.67])
# Reaction 615
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , C_rad/H/CsO ]
reaction( "C2H5O + SC2H4OH <=> CH3CHO + C2H5OH", [7.56800E+010, 0.23, 131.67])
# Reaction 616
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , O_rad/NonDeC ]
reaction( "C2H5O + C2H5O <=> CH3CHO + C2H5OH", [4.82000E+013, 0, 0])
# Reaction 617
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , C_rad/H2/O ]
reaction( "C2H5O + CH2OH <=> CH3CHO + CH3OH", [1.51400E+011, 0.23, 131.67])
# Reaction 618
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , O_rad/NonDeC ]
reaction( "C2H5O + CH3O <=> CH3CHO + CH3OH", [4.82000E+013, 0, 0])
# Reaction 619
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , O_pri_rad ]
reaction( "C2H5O + OH <=> CH3CHO + H2O", [4.82000E+013, 0, 0])
# Reaction 620
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , C_rad/H2/Ct ]
reaction( "C2H5O + C3H3 <=> CH3CHO + C3H4-P", [1.51400E+011, 0.23, 131.67])
# Reaction 621
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , C/H2/CsO ]
reaction( "C2H5O + C2H5OH <=> C2H5OH + SC2H4OH", [2.37900E+008, 1.08, 10393])
# Reaction 622
# intra_H_migration estimate: (Average:) [ Others-R2H_S , O_rad_out , Cs_H_out_H/NonDeC ]
reaction( "C2H5O <=> SC2H4OH", [4.08700E+007, 1.41, 28733.1])
# Reaction 623
# ReactionLibrary: Dooley
reaction( "CH3O2 + C2H5 <=> CH3O + C2H5O", [8.00000E+012, 0, -1000])
# Reaction 624
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , Cd_pri ] Ea computed using Evans-Polanyi dHrxn(298K)=-7.0 kcal/mol and alpha=0.30.
reaction( "C2H5O + C3H3 <=> C2H5OH + C3H2(1)", [1.15600E+007, 1.85, 5387.72])
# Reaction 625
# H_Abstraction exact: [ O_rad/NonDeC , C/H3/Cs ]
reaction( "C2H5O + C2H5OH <=> C2H5OH + PC2H4OH", [1.58100E+011, 0, 7000])
# Reaction 626
# intra_H_migration estimate: (Average:) [ Others-R3H_SS , O_rad_out , Cs_H_out_2H ]
reaction( "C2H5O <=> PC2H4OH", [1.41300E+009, 1.45, 42270])
# Reaction 627
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , CO/H/NonDe ]
reaction( "C2H5O + CH3CHO <=> C2H5OH + CH3CO", [3.01000E+012, 0, 11920])
# Reaction 628
# Disproportionation estimate: (Average:) [ O_atom_triplet , C/H2/Nd_Orad ]
reaction( "O + C2H5O <=> OH + CH3CHO", [3.62000E+012, 0, 0])
# Reaction 629
# Disproportionation estimate: (Average:) [ H_rad , C/H2/Nd_Orad ]
reaction( "H + C2H5O <=> H2 + CH3CHO", [3.62000E+012, 0, 0])
# Reaction 630
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , C/H2/Nd_Orad ]
reaction( "HO2 + C2H5O <=> H2O2 + CH3CHO", [4.82000E+013, 0, 0])
# Reaction 631
# Disproportionation estimate: (Average:) [ CH2_triplet , C/H2/Nd_Orad ]
reaction( "CH2 + C2H5O <=> CH3 + CH3CHO", [3.62000E+012, 0, 0])
# Reaction 632
# Disproportionation estimate: (Average:) [ C_methyl , C/H2/Nd_Orad ]
reaction( "CH3 + C2H5O <=> CH4 + CH3CHO", [1.51400E+011, 0.23, 131.67])
# Reaction 633
# Disproportionation estimate: (Average:) [ Ct_rad , C/H2/Nd_Orad ]
reaction( "C2H + C2H5O <=> C2H2 + CH3CHO", [1.20600E+013, 0, 0])
# Reaction 634
# Disproportionation estimate: (Average:) [ Cd_pri_rad , C/H2/Nd_Orad ]
reaction( "C2H3 + C2H5O <=> C2H4 + CH3CHO", [2.42000E+012, 0, 0])
# Reaction 635
# Disproportionation estimate: (Average:) [ C_rad/H2/Cs , C/H2/Nd_Orad ]
reaction( "C2H5 + C2H5O <=> C2H6 + CH3CHO", [1.51400E+011, 0.23, 131.67])
# Reaction 636
# Disproportionation estimate: (Average:) [ Cd_pri_rad , C/H2/Nd_Orad ]
reaction( "C3H3 + C2H5O <=> C3H4-A + CH3CHO", [2.42000E+012, 0, 0])
# Reaction 637
# Disproportionation estimate: (Average:) [ CO_pri_rad , C/H2/Nd_Orad ]
reaction( "HCO + C2H5O <=> CH2O + CH3CHO", [4.38000E+012, 0.04, 2496.94])
# Reaction 638
# Disproportionation estimate: (Average:) [ Cd_pri_rad , C/H2/Nd_Orad ]
reaction( "HCCO + C2H5O <=> CH2CO + CH3CHO", [2.42000E+012, 0, 0])
# Reaction 639
# Disproportionation estimate: (Average:) [ C_rad/H2/CO , C/H2/Nd_Orad ]
reaction( "CH2CHO + C2H5O <=> CH3CHO + CH3CHO", [1.51400E+011, 0.23, 131.67])
# Reaction 640
# Disproportionation estimate: (Average:) [ C_rad/H2/Cd , C/H2/Nd_Orad ]
reaction( "C3H5-A + C2H5O <=> C3H6 + CH3CHO", [1.51400E+011, 0.23, 131.67])
# Reaction 641
# Disproportionation estimate: (Average:) [ C_rad/H2/Cs , C/H2/Nd_Orad ]
reaction( "PC4H9 + C2H5O <=> C4H10 + CH3CHO", [1.51400E+011, 0.23, 131.67])
# Reaction 642
# Disproportionation estimate: (Average:) [ C_rad/H/NonDeC , C/H2/Nd_Orad ]
reaction( "SC4H9 + C2H5O <=> C4H10 + CH3CHO", [1.51400E+011, 0.23, 131.67])
# Reaction 643
# Disproportionation estimate: (Average:) [ Cd_pri_rad , C/H2/Nd_Orad ]
reaction( "C3H2(1) + C2H5O <=> C3H3 + CH3CHO", [4.84000E+012, 0, 0])
# Reaction 644
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , C/H2/Nd_Orad ]
reaction( "CH3CO + C2H5O <=> CH3CHO + CH3CHO", [4.38000E+012, 0.04, 2496.94])
# Reaction 645
# Oa_R_Recombination estimate: (Average:) [ C_rad/H2/Cs , Oa ]
reaction( "C2H5 + O <=> C2H5O", [1.00000E+013, 0, 0])
# Reaction 646
# ReactionLibrary: Dooley
reaction( "C2H5 + O2 <=> C2H4O1-2 + OH", [1.62600E+011, -0.31, 6150])
# Reaction 647
# ReactionLibrary: Dooley
reaction( "C2H4O1-2 <=> CH3 + HCO", [3.63000E+013, 0, 57200])
# Reaction 648
# ReactionLibrary: Dooley
reaction( "C2H4O1-2 <=> CH3CHO", [7.40700E+012, 0, 53800])
# Reaction 649
# ReactionLibrary: Dooley
reaction( "C2H4 + HO2 <=> C2H4O1-2 + OH", [2.23000E+012, 0, 17190])
# Reaction 650
# ReactionLibrary: Dooley
reaction( "C2H4O1-2 + OH <=> C2H3O1-2 + H2O", [1.78000E+013, 0, 3610])
# Reaction 651
# ReactionLibrary: Dooley
reaction( "C2H4O1-2 + H <=> C2H3O1-2 + H2", [8.00000E+013, 0, 9680])
# Reaction 652
# ReactionLibrary: Dooley
reaction( "C2H4O1-2 + HO2 <=> C2H3O1-2 + H2O2", [1.13000E+013, 0, 30430])
# Reaction 653
# ReactionLibrary: Dooley
reaction( "C2H4O1-2 + CH3 <=> C2H3O1-2 + CH4", [1.07000E+012, 0, 11830])
# Reaction 654
# ReactionLibrary: Dooley
reaction( "C2H4O1-2 + CH3O <=> C2H3O1-2 + CH3OH", [1.20000E+011, 0, 6750])
# Reaction 655
# H_Abstraction estimate: (Average:) [ C/H3/Cs , C_rad/H/CsO ]
reaction( "C2H5OH + C2H3O1-2 <=> PC2H4OH + C2H4O1-2", [4.03500E-001, 3.83, 14491.2])
# Reaction 656
# H_Abstraction estimate: (Average:) [ C/H2/CsO , C_rad/H/CsO ]
reaction( "C2H5OH + C2H3O1-2 <=> SC2H4OH + C2H4O1-2", [2.67700E-002, 4.2, 13444.5])
# Reaction 657
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , C/H2/CsO ]
reaction( "C2H5O + C2H4O1-2 <=> C2H5OH + C2H3O1-2", [4.75700E+008, 1.08, 10393])
# Reaction 658
# H_Abstraction estimate: (Average:) [ C/H3/O , C_rad/H/CsO ]
reaction( "CH3OH + C2H3O1-2 <=> CH2OH + C2H4O1-2", [4.03500E-001, 3.83, 14491.2])
# Reaction 659
# H_Abstraction estimate: (Average:) [ Orad_O_H , C_rad/H/CsO ] Ea computed using Evans-Polanyi dHrxn(298K)=-55.3 kcal/mol and alpha=0.01.
reaction( "HO2 + C2H3O1-2 <=> O2 + C2H4O1-2", [2.89300E+006, 1.86, 12397.2])
# Reaction 660
# H_Abstraction estimate: (Average:) [ Ct_rad , C/H2/CsO ]
reaction( "C2H + C2H4O1-2 <=> C2H2 + C2H3O1-2", [2.42000E+012, 0, 0])
# Reaction 661
# H_Abstraction estimate: (Average:) [ InChI=1/C2H3/c1-2/h1H,2H2 , C/H2/CsO ]
reaction( "C2H3 + C2H4O1-2 <=> C2H4 + C2H3O1-2", [2.00800E+002, 3.25, 5193.65])
# Reaction 662
# H_Abstraction estimate: (Average:) [ InChI=1/C2H6/c1-2/h1-2H3 , C_rad/H/CsO ]
reaction( "C2H6 + C2H3O1-2 <=> C2H5 + C2H4O1-2", [8.07000E-001, 3.83, 14491.2])
# Reaction 663
# H_Abstraction estimate: (Average:) [ Cd_pri , C_rad/H/CsO ]
reaction( "C3H4-A + C2H3O1-2 <=> C3H3 + C2H4O1-2", [1.28300E+006, 2.12, 21850])
# Reaction 664
# H_Abstraction exact: [ InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 , C_rad/H/CsO ]
reaction( "C3H6 + C2H3O1-2 <=> C3H5-A + C2H4O1-2", [9.33000E-006, 4.97, 3640])
# Reaction 665
# H_Abstraction estimate: (Average:) [ CO_pri , C_rad/H/CsO ]
reaction( "CH2O + C2H3O1-2 <=> HCO + C2H4O1-2", [1.08000E+011, 0, 6960])
# Reaction 666
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H2/CsO ]
reaction( "HCCO + C2H4O1-2 <=> CH2CO + C2H3O1-2", [2.00800E+002, 3.25, 5193.65])
# Reaction 667
# H_Abstraction estimate: (Average:) [ Cd_pri , C_rad/H/CsO ]
reaction( "C3H3 + C2H3O1-2 <=> C3H2(1) + C2H4O1-2", [6.41400E+005, 2.12, 21850])
# Reaction 668
# H_Abstraction estimate: (Average:) [ C/H3/Cs , C_rad/H/CsO ]
reaction( "C4H10 + C2H3O1-2 <=> PC4H9 + C2H4O1-2", [8.07000E-001, 3.83, 14491.2])
# Reaction 669
# H_Abstraction estimate: (Average:) [ C/H2/NonDeC , C_rad/H/CsO ]
reaction( "C4H10 + C2H3O1-2 <=> SC4H9 + C2H4O1-2", [5.35500E-002, 4.2, 13444.5])
# Reaction 670
# H_Abstraction estimate: (Average:) [ C/H3/CO , C_rad/H/CsO ]
reaction( "CH3CHO + C2H3O1-2 <=> CH2CHO + C2H4O1-2", [4.03500E-001, 3.83, 14491.2])
# Reaction 671
# H_Abstraction estimate: (Average:) [ CO/H/NonDe , C_rad/H/CsO ]
reaction( "CH3CHO + C2H3O1-2 <=> CH3CO + C2H4O1-2", [8.39000E+004, 1.96, 5696.67])
# Reaction 672
# H_Abstraction estimate: (Average:) [ C/H3/Ct , C_rad/H/CsO ]
reaction( "C3H4-P + C2H3O1-2 <=> C3H3 + C2H4O1-2", [4.03500E-001, 3.83, 14491.2])
# Reaction 673
# R_Recombination estimate: (Average:) [ C_rad/H/CsO , H_rad ]
reaction( "C2H3O1-2 + H <=> C2H4O1-2", [5.00000E+013, 0, 0])
# Reaction 674
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , Cmethyl_Csrad ]
reaction( "C2H3O1-2 + C2H5 <=> C2H4O1-2 + C2H4", [6.33000E+014, -0.7, 0])
# Reaction 675
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , Cmethyl_Orad ]
reaction( "C2H3O1-2 + CH3O <=> C2H4O1-2 + CH2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 676
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , O_Csrad ]
reaction( "C2H3O1-2 + CH2OH <=> C2H4O1-2 + CH2O", [2.35000E+012, 0, 0])
# Reaction 677
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , Cdpri_Orad ]
reaction( "C2H3O1-2 + CH2CHO <=> C2H4O1-2 + CH2CO", [3.48900E+012, -0.07, 2680.75])
# Reaction 678
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , Cdpri_Csrad ]
reaction( "C2H3O1-2 + C3H5-A <=> C2H4O1-2 + C3H4-A", [4.58000E+012, -0.35, -130])
# Reaction 679
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , O_Csrad ]
reaction( "C2H3O1-2 + SC2H4OH <=> C2H4O1-2 + CH3CHO", [2.35000E+012, 0, 0])
# Reaction 680
# ReactionLibrary: Dooley
reaction( "C2H4 + CH3O2 <=> C2H4O1-2 + CH3O", [2.82000E+012, 0, 17110])
# Reaction 681
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , Cmethyl_COrad ]
reaction( "C2H3O1-2 + CH3CO <=> C2H4O1-2 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 682
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , C/H2/Nd_Orad ]
reaction( "C2H3O1-2 + C2H5O <=> C2H4O1-2 + CH3CHO", [1.51400E+011, 0.23, 131.67])
# Reaction 683
# H_Abstraction estimate: (Average:) [ C/H2/CsO , O_atom_triplet ] Warning: Ea raised by 0.1 from 2.1 to dHrxn(298K)=2.2 kcal/mol.
reaction( "C2H4O1-2 + O <=> C2H3O1-2 + OH", [9.56000E+004, 2.71, 2177.58])
# Reaction 684
# H_Abstraction estimate: (Average:) [ C/H2/CsO , CH2_triplet ]
reaction( "C2H4O1-2 + CH2 <=> C2H3O1-2 + CH3", [3.02000E+000, 3.46, 7470])
# Reaction 685
# 1+2_Cycloaddition estimate: (Average:) [ mb_carbonyl_2H , carbene ]
reaction( "CH2O + CH2 <=> C2H4O1-2", [3.43700E+012, 0, 2655])
# Reaction 686
# 1+2_Cycloaddition exact: [ mb_db_unsub , o_atom ]
reaction( "C2H4 + O <=> C2H4O1-2", [7.00000E+011, 0, 0])
# Reaction 687
# ReactionLibrary: Dooley
reaction( "C4H612 + H <=> C3H4-A + CH3", [2.00000E+013, 0, 2000])
# Reaction 688
# ReactionLibrary: Dooley
reaction( "C4H612 + O <=> CH2CO + C2H4", [1.20000E+008, 1.65, 327])
# Reaction 689
# ReactionLibrary: Dooley
reaction( "C4H612 + H <=> C3H4-P + CH3", [2.00000E+013, 0, 2000])
# Reaction 690
# ReactionLibrary: Dooley
reaction( "H + C3H6 <=> IC3H7", [2.64000E+013, 0, 2160])
# Reaction 691
# ReactionLibrary: Dooley
reaction( "IC3H7 + H <=> C2H5 + CH3", [2.00000E+013, 0, 0])
# Reaction 692
# ReactionLibrary: Dooley
reaction( "IC3H7 + O2 <=> C3H6 + HO2", [4.50000E-019, 0, 5020])
# Reaction 693
# ReactionLibrary: Dooley
reaction( "IC3H7 + OH <=> C3H6 + H2O", [2.41000E+013, 0, 0])
# Reaction 694
# ReactionLibrary: Dooley
reaction( "IC3H7 + O <=> CH3CHO + CH3", [4.81800E+013, 0, 0])
# Reaction 695
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cs ]
reaction( "IC3H7 + PC2H4OH <=> C3H6 + C2H5OH", [1.38000E+014, -0.35, 0])
# Reaction 696
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , C_rad/H/CsO ]
reaction( "IC3H7 + SC2H4OH <=> C3H6 + C2H5OH", [1.26600E+015, -0.7, 0])
# Reaction 697
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , O_rad/NonDeC ]
reaction( "IC3H7 + C2H5O <=> C3H6 + C2H5OH", [1.44600E+014, 0, 0])
# Reaction 698
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/O ]
reaction( "IC3H7 + CH2OH <=> C3H6 + CH3OH", [1.73400E+013, 0, 0])
# Reaction 699
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , O_rad/NonDeC ]
reaction( "IC3H7 + CH3O <=> C3H6 + CH3OH", [1.44600E+014, 0, 0])
# Reaction 700
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , C_rad/H2/Ct ]
reaction( "IC3H7 + C3H3 <=> C3H6 + C3H4-P", [6.90200E+013, -0.23, -43.33])
# Reaction 701
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , C_rad/H/CsO ]
reaction( "IC3H7 + C2H3O1-2 <=> C3H6 + C2H4O1-2", [1.26600E+015, -0.7, 0])
# Reaction 702
# Disproportionation estimate: (Average:) [ O_atom_triplet , Cmethyl_Csrad ]
reaction( "O + IC3H7 <=> OH + C3H6", [1.80600E+014, 0, 0])
# Reaction 703
# Disproportionation exact: [ H_rad , Cmethyl_Csrad ]
reaction( "H + IC3H7 <=> H2 + C3H6", [2.16600E+013, 0, 0])
# Reaction 704
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "HO2 + IC3H7 <=> H2O2 + C3H6", [1.44600E+014, 0, 0])
# Reaction 705
# Disproportionation exact: [ CH2_triplet , Cmethyl_Csrad ]
reaction( "CH2 + IC3H7 <=> CH3 + C3H6", [1.80600E+014, 0, 0])
# Reaction 706
# Disproportionation exact: [ C_methyl , Cmethyl_Csrad ]
reaction( "CH3 + IC3H7 <=> CH4 + C3H6", [1.31400E+015, -0.68, 0])
# Reaction 707
# Disproportionation exact: [ Ct_rad , Cmethyl_Csrad ]
reaction( "C2H + IC3H7 <=> C2H2 + C3H6", [2.16600E+013, 0, 0])
# Reaction 708
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C2H3 + IC3H7 <=> C2H4 + C3H6", [9.12000E+014, -0.7, 0])
# Reaction 709
# Disproportionation exact: [ C_rad/H2/Cs , Cmethyl_Csrad ]
reaction( "C2H5 + IC3H7 <=> C2H6 + C3H6", [1.38000E+014, -0.35, 0])
# Reaction 710
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H3 + IC3H7 <=> C3H4-A + C3H6", [9.12000E+014, -0.7, 0])
# Reaction 711
# Disproportionation estimate: (Average:) [ CO_pri_rad , Cmethyl_Csrad ]
reaction( "HCO + IC3H7 <=> CH2O + C3H6", [8.19200E+013, -0.17, 1997.4])
# Reaction 712
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "HCCO + IC3H7 <=> CH2CO + C3H6", [9.12000E+014, -0.7, 0])
# Reaction 713
# Disproportionation estimate: (Average:) [ C_rad/H2/CO , Cmethyl_Csrad ]
reaction( "CH2CHO + IC3H7 <=> CH3CHO + C3H6", [6.90200E+013, -0.23, -43.33])
# Reaction 714
# Disproportionation exact: [ C_rad/H2/Cd , Cmethyl_Csrad ]
reaction( "C3H5-A + IC3H7 <=> C3H6 + C3H6", [1.37400E+014, -0.35, -130])
# Reaction 715
# Disproportionation exact: [ C_rad/H2/Cs , Cmethyl_Csrad ]
reaction( "PC4H9 + IC3H7 <=> C4H10 + C3H6", [1.38000E+014, -0.35, 0])
# Reaction 716
# Disproportionation exact: [ C_rad/H/NonDeC , Cmethyl_Csrad ]
reaction( "SC4H9 + IC3H7 <=> C4H10 + C3H6", [1.26600E+015, -0.7, 0])
# Reaction 717
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H2(1) + IC3H7 <=> C3H3 + C3H6", [1.82400E+015, -0.7, 0])
# Reaction 718
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , Cmethyl_Csrad ]
reaction( "CH3CO + IC3H7 <=> CH3CHO + C3H6", [8.19200E+013, -0.17, 1997.4])
# Reaction 719
# R_Recombination estimate: (Average:) [ C_rad/H/CsO , O2_birad ]
reaction( "SC2H4OH + O2 <=> C2H5O3J", [7.54000E+012, 0, 0])
# Reaction 720
# HO2_Elimination_from_PeroxyRadical exact: [ HOCH[OO]CH3 ] Warning: Ea raised by 1.1 from 11.9 to dHrxn(298K)=13.0 kcal/mol.
reaction( "C2H5O3J <=> CH3CHO + HO2", [6.81300E+010, 0.49, 12979.3])
# Reaction 721
# ReactionLibrary: Dooley
reaction( "C4H8-1 + H <=> PC4H9", [2.50000E+011, 0.51, 2620])
# Reaction 722
# ReactionLibrary: Dooley
reaction( "C4H8-1 + H <=> SC4H9", [4.24000E+011, 0.51, 1230])
# Reaction 723
# ReactionLibrary: Dooley
reaction( "PC4H9 + O2 <=> C4H8-1 + HO2", [2.00000E-018, 0, 5000])
# Reaction 724
# ReactionLibrary: Dooley
reaction( "SC4H9 + O2 <=> C4H8-1 + HO2", [2.00000E-018, 0, 5000])
# Reaction 725
# ReactionLibrary: Dooley
reaction( "C2H3 + C2H5 <=> C4H8-1", [9.00000E+012, 0, 0])
# Reaction 726
# ReactionLibrary: Dooley
reaction( "PC4H9O2 <=> C4H8-1 + HO2", [5.04400E+038, -8.11, 40490])
# Reaction 727
# ReactionLibrary: Dooley
reaction( "SC4H9O2 <=> C4H8-1 + HO2", [5.07500E+042, -9.41, 41490])
# Reaction 728
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , C/H2/Nd_Csrad ]
reaction( "SC2H4OH + PC4H9 <=> C2H5OH + C4H8-1", [2.63000E+004, 2, 570])
# Reaction 729
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , Cmethyl_Csrad ]
reaction( "SC2H4OH + SC4H9 <=> C2H5OH + C4H8-1", [6.33000E+014, -0.7, 0])
# Reaction 730
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , C/H2/Nd_Csrad ]
reaction( "C2H3O1-2 + PC4H9 <=> C2H4O1-2 + C4H8-1", [2.63000E+004, 2, 570])
# Reaction 731
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , Cmethyl_Csrad ]
reaction( "C2H3O1-2 + SC4H9 <=> C2H4O1-2 + C4H8-1", [6.33000E+014, -0.7, 0])
# Reaction 732
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "C3H2(1) + PC4H9 <=> C3H3 + C4H8-1", [4.84000E+012, 0, 0])
# Reaction 733
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H2(1) + SC4H9 <=> C3H3 + C4H8-1", [9.12000E+014, -0.7, 0])
# Reaction 734
# Disproportionation exact: [ C_rad/H2/Cs , C/H2/Nd_Csrad ]
reaction( "PC2H4OH + PC4H9 <=> C2H5OH + C4H8-1", [2.90000E+012, 0, 0])
# Reaction 735
# Disproportionation exact: [ C_rad/H2/Cs , Cmethyl_Csrad ]
reaction( "PC2H4OH + SC4H9 <=> C2H5OH + C4H8-1", [6.90000E+013, -0.35, 0])
# Reaction 736
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , C/H2/Nd_Csrad ]
reaction( "CH3CO + PC4H9 <=> CH3CHO + C4H8-1", [4.38000E+012, 0.04, 2496.94])
# Reaction 737
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , Cmethyl_Csrad ]
reaction( "CH3CO + SC4H9 <=> CH3CHO + C4H8-1", [4.09600E+013, -0.17, 1997.4])
# Reaction 738
# Disproportionation estimate: (Average:) [ O_rad/NonDeC , C/H2/Nd_Csrad ]
reaction( "C2H5O + PC4H9 <=> C2H5OH + C4H8-1", [4.82000E+013, 0, 0])
# Reaction 739
# Disproportionation estimate: (Average:) [ O_rad/NonDeC , Cmethyl_Csrad ]
reaction( "C2H5O + SC4H9 <=> C2H5OH + C4H8-1", [7.23000E+013, 0, 0])
# Reaction 740
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/O ]
reaction( "SC4H9 + CH2OH <=> C4H8-1 + CH3OH", [2.89000E+012, 0, 0])
# Reaction 741
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , O_rad/NonDeC ]
reaction( "SC4H9 + CH3O <=> C4H8-1 + CH3OH", [2.41000E+013, 0, 0])
# Reaction 742
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/O ]
reaction( "PC4H9 + CH2OH <=> C4H8-1 + CH3OH", [4.82000E+011, 0, 0])
# Reaction 743
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_rad/NonDeC ]
reaction( "PC4H9 + CH3O <=> C4H8-1 + CH3OH", [2.41000E+013, 0, 0])
# Reaction 744
# Disproportionation exact: [ Cmethyl_Csrad , O_pri_rad ]
reaction( "SC4H9 + OH <=> C4H8-1 + H2O", [2.41000E+013, 0, 0])
# Reaction 745
# Disproportionation exact: [ C/H2/Nd_Csrad , O_pri_rad ]
reaction( "PC4H9 + OH <=> C4H8-1 + H2O", [2.41000E+013, 0, 0])
# Reaction 746
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , O_atom_triplet ]
reaction( "SC4H9 + O <=> C4H8-1 + OH", [3.01000E+013, 0, 0])
# Reaction 747
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_atom_triplet ]
reaction( "PC4H9 + O <=> C4H8-1 + OH", [1.81000E+012, 0, 0])
# Reaction 748
# Disproportionation exact: [ Cmethyl_Csrad , H_rad ]
reaction( "SC4H9 + H <=> C4H8-1 + H2", [3.61000E+012, 0, 0])
# Reaction 749
# Disproportionation exact: [ C/H2/Nd_Csrad , H_rad ]
reaction( "PC4H9 + H <=> C4H8-1 + H2", [1.81000E+012, 0, 0])
# Reaction 750
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , O_rad/NonDeO ]
reaction( "SC4H9 + HO2 <=> C4H8-1 + H2O2", [2.41000E+013, 0, 0])
# Reaction 751
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_rad/NonDeO ]
reaction( "PC4H9 + HO2 <=> C4H8-1 + H2O2", [2.41000E+013, 0, 0])
# Reaction 752
# Disproportionation exact: [ Cmethyl_Csrad , C_methyl ]
reaction( "SC4H9 + CH3 <=> C4H8-1 + CH4", [2.19000E+014, -0.68, 0])
# Reaction 753
# Disproportionation exact: [ C/H2/Nd_Csrad , C_methyl ]
reaction( "PC4H9 + CH3 <=> C4H8-1 + CH4", [1.15000E+013, -0.32, 0])
# Reaction 754
# Disproportionation exact: [ Cmethyl_Csrad , Ct_rad ]
reaction( "SC4H9 + C2H <=> C4H8-1 + C2H2", [3.61000E+012, 0, 0])
# Reaction 755
# Disproportionation exact: [ C/H2/Nd_Csrad , Ct_rad ]
reaction( "PC4H9 + C2H <=> C4H8-1 + C2H2", [6.03000E+012, 0, 0])
# Reaction 756
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C2H3 <=> C4H8-1 + C2H4", [1.52000E+014, -0.7, 0])
# Reaction 757
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "PC4H9 + C2H3 <=> C4H8-1 + C2H4", [1.21000E+012, 0, 0])
# Reaction 758
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cs ]
reaction( "SC4H9 + C2H5 <=> C4H8-1 + C2H6", [2.30000E+013, -0.35, 0])
# Reaction 759
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cs ]
reaction( "PC4H9 + C2H5 <=> C4H8-1 + C2H6", [1.45000E+012, 0, 0])
# Reaction 760
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C3H3 <=> C4H8-1 + C3H4-A", [1.52000E+014, -0.7, 0])
# Reaction 761
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "PC4H9 + C3H3 <=> C4H8-1 + C3H4-A", [1.21000E+012, 0, 0])
# Reaction 762
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "SC4H9 + C3H5-A <=> C4H8-1 + C3H6", [2.29000E+013, -0.35, -130])
# Reaction 763
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "PC4H9 + C3H5-A <=> C4H8-1 + C3H6", [1.45000E+012, 0, -130])
# Reaction 764
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , CO_pri_rad ]
reaction( "SC4H9 + HCO <=> C4H8-1 + CH2O", [1.36500E+013, -0.17, 1997.4])
# Reaction 765
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , CO_pri_rad ]
reaction( "PC4H9 + HCO <=> C4H8-1 + CH2O", [2.19000E+012, 0.04, 2496.94])
# Reaction 766
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + HCCO <=> C4H8-1 + CH2CO", [1.52000E+014, -0.7, 0])
# Reaction 767
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "PC4H9 + HCCO <=> C4H8-1 + CH2CO", [1.21000E+012, 0, 0])
# Reaction 768
# Disproportionation exact: [ Cmethyl_Csrad , CH2_triplet ]
reaction( "SC4H9 + CH2 <=> C4H8-1 + CH3", [3.01000E+013, 0, 0])
# Reaction 769
# Disproportionation exact: [ C/H2/Nd_Csrad , CH2_triplet ]
reaction( "PC4H9 + CH2 <=> C4H8-1 + CH3", [1.81000E+012, 0, 0])
# Reaction 770
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cs ]
reaction( "SC4H9 + PC4H9 <=> C4H8-1 + C4H10", [2.30000E+013, -0.35, 0])
# Reaction 771
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H/NonDeC ]
reaction( "SC4H9 + SC4H9 <=> C4H8-1 + C4H10", [2.11000E+014, -0.7, 0])
# Reaction 772
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cs ]
reaction( "PC4H9 + PC4H9 <=> C4H8-1 + C4H10", [1.45000E+012, 0, 0])
# Reaction 773
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , C_rad/H2/CO ]
reaction( "SC4H9 + CH2CHO <=> C4H8-1 + CH3CHO", [1.15000E+013, -0.23, -43.33])
# Reaction 774
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , C_rad/H2/CO ]
reaction( "PC4H9 + CH2CHO <=> C4H8-1 + CH3CHO", [1.00400E+012, 0, -43.33])
# Reaction 775
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , C_rad/H2/Ct ]
reaction( "SC4H9 + C3H3 <=> C4H8-1 + C3H4-P", [1.15000E+013, -0.23, -43.33])
# Reaction 776
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , C_rad/H2/Ct ]
reaction( "PC4H9 + C3H3 <=> C4H8-1 + C3H4-P", [1.00400E+012, 0, -43.33])
# Reaction 777
# R_Addition_MultipleBond exact: [ Ca_Cd/H2 , H_rad ]
reaction( "C4H612 + H <=> C4H71-3", [1.20000E+011, 0.69, 3000],
options = ["duplicate"])
# Reaction 778
# R_Addition_MultipleBond exact: [ Ca_Cd/H/Nd , H_rad ]
reaction( "C4H612 + H <=> C4H71-3", [1.28000E+013, 0, 3700],
options = ["duplicate"])
# Reaction 779
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cs ]
reaction( "C4H71-3 + PC2H4OH <=> C4H612 + C2H5OH", [9.64000E+011, 0, -130])
# Reaction 780
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H/CsO ]
reaction( "C4H71-3 + SC2H4OH <=> C4H612 + C2H5OH", [4.58000E+012, -0.35, -130])
# Reaction 781
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , O_rad/NonDeC ]
reaction( "C4H71-3 + C2H5O <=> C4H612 + C2H5OH", [6.03000E+012, 0, 0])
# Reaction 782
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H2/O ]
reaction( "C4H71-3 + CH2OH <=> C4H612 + CH3OH", [2.85100E+011, 0, -195])
# Reaction 783
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , O_rad/NonDeC ]
reaction( "C4H71-3 + CH3O <=> C4H612 + CH3OH", [6.03000E+012, 0, 0])
# Reaction 784
# Disproportionation exact: [ Cdpri_Csrad , O_pri_rad ]
reaction( "C4H71-3 + OH <=> C4H612 + H2O", [6.03000E+012, 0, 0])
# Reaction 785
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , O_atom_triplet ]
reaction( "C4H71-3 + O <=> C4H612 + OH", [5.65500E+012, -0.03, 877.67])
# Reaction 786
# Disproportionation exact: [ Cdpri_Csrad , H_rad ]
reaction( "C4H71-3 + H <=> C4H612 + H2", [1.81000E+013, 0, 0])
# Reaction 787
# Disproportionation exact: [ Cdpri_Csrad , O2_birad ]
reaction( "C4H71-3 + O2 <=> C4H612 + HO2", [1.20400E+012, 0, 13550])
# Reaction 788
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , O_rad/NonDeO ]
reaction( "C4H71-3 + HO2 <=> C4H612 + H2O2", [6.03000E+012, 0, 0])
# Reaction 789
# Disproportionation exact: [ Cdpri_Csrad , C_methyl ]
reaction( "C4H71-3 + CH3 <=> C4H612 + CH4", [3.01000E+012, -0.32, -130])
# Reaction 790
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , Ct_rad ]
reaction( "C4H71-3 + C2H <=> C4H612 + C2H2", [3.48900E+012, -0.07, 2680.75])
# Reaction 791
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + C2H3 <=> C4H612 + C2H4", [2.41000E+012, 0, 0])
# Reaction 792
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cs ]
reaction( "C4H71-3 + C2H5 <=> C4H612 + C2H6", [9.64000E+011, 0, -130])
# Reaction 793
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + C3H3 <=> C4H612 + C3H4-A", [2.41000E+012, 0, 0])
# Reaction 794
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cd ]
reaction( "C4H71-3 + C3H5-A <=> C4H612 + C3H6", [8.43000E+010, 0, -260])
# Reaction 795
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , CO_pri_rad ]
reaction( "C4H71-3 + HCO <=> C4H612 + CH2O", [3.48900E+012, -0.07, 2680.75])
# Reaction 796
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + HCCO <=> C4H612 + CH2CO", [2.41000E+012, 0, 0])
# Reaction 797
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , CH2_triplet ]
reaction( "C4H71-3 + CH2 <=> C4H612 + CH3", [5.65500E+012, -0.03, 877.67])
# Reaction 798
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + C3H2(1) <=> C4H612 + C3H3", [4.82000E+012, 0, 0])
# Reaction 799
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cs ]
reaction( "C4H71-3 + PC4H9 <=> C4H612 + C4H10", [9.64000E+011, 0, -130])
# Reaction 800
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H/NonDeC ]
reaction( "C4H71-3 + SC4H9 <=> C4H612 + C4H10", [4.58000E+012, -0.35, -130])
# Reaction 801
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H2/CO ]
reaction( "C4H71-3 + CH2CHO <=> C4H612 + CH3CHO", [2.85100E+011, 0, -195])
# Reaction 802
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , CO_rad/NonDe ]
reaction( "C4H71-3 + CH3CO <=> C4H612 + CH3CHO", [3.48900E+012, -0.07, 2680.75])
# Reaction 803
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H2/Ct ]
reaction( "C4H71-3 + C3H3 <=> C4H612 + C3H4-P", [2.85100E+011, 0, -195])
# Reaction 804
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H/CsO ]
reaction( "C4H71-3 + C2H3O1-2 <=> C4H612 + C2H4O1-2", [4.58000E+012, -0.35, -130])
# Reaction 805
# ReactionLibrary: Dooley
reaction( "H + C4H71-3 <=> C4H8-1", [5.00000E+013, 0, 0])
# Reaction 806
# ReactionLibrary: Dooley
reaction( "C4H8-1 + O2 <=> C4H71-3 + HO2", [2.00000E+013, 0, 37190])
# Reaction 807
# ReactionLibrary: Dooley
reaction( "C4H8-1 + H <=> C4H71-3 + H2", [3.37600E+005, 2.36, 207])
# Reaction 808
# ReactionLibrary: Dooley
reaction( "C4H8-1 + OH <=> C4H71-3 + H2O", [2.76400E+004, 2.64, -1919])
# Reaction 809
# ReactionLibrary: Dooley
reaction( "C4H8-1 + CH3 <=> C4H71-3 + CH4", [3.69000E+000, 3.31, 4002])
# Reaction 810
# ReactionLibrary: Dooley
reaction( "C4H8-1 + HO2 <=> C4H71-3 + H2O2", [4.82000E+003, 2.55, 10530])
# Reaction 811
# ReactionLibrary: Dooley
reaction( "C4H8-1 + CH3O <=> C4H71-3 + CH3OH", [4.00000E+001, 2.9, 8609])
# Reaction 812
# ReactionLibrary: Dooley
reaction( "C4H8-1 + C3H5-A <=> C4H71-3 + C3H6", [7.90000E+010, 0, 12400])
# Reaction 813
# ReactionLibrary: Dooley
reaction( "C4H71-3 + C2H5 <=> C4H8-1 + C2H4", [2.59000E+012, 0, -131])
# Reaction 814
# ReactionLibrary: Dooley
reaction( "C4H71-3 + CH3O <=> C4H8-1 + CH2O", [2.41000E+013, 0, 0])
# Reaction 815
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , O_atom_triplet ]
reaction( "C4H8-1 + O <=> C4H71-3 + OH", [4.78000E+004, 2.71, 2110])
# Reaction 816
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , CH2_triplet ]
reaction( "C4H8-1 + CH2 <=> C4H71-3 + CH3", [1.51000E+000, 3.46, 7470])
# Reaction 817
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , Ct_rad ]
reaction( "C4H8-1 + C2H <=> C4H71-3 + C2H2", [1.21000E+012, 0, 0])
# Reaction 818
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , InChI=1/C2H3/c1-2/h1H,2H2 ]
reaction( "C4H8-1 + C2H3 <=> C4H71-3 + C2H4", [1.00400E+002, 3.25, 5193.65])
# Reaction 819
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , InChI=1/C2H5/c1-2/h1H2,2H3 ]
reaction( "C4H8-1 + C2H5 <=> C4H71-3 + C2H6", [3.12000E-004, 4.31, 3390])
# Reaction 820
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , Cd_pri_rad ]
reaction( "C4H8-1 + C3H3 <=> C4H71-3 + C3H4-A", [1.00400E+002, 3.25, 5193.65])
# Reaction 821
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , C_rad/H2/Ct ]
reaction( "C4H8-1 + C3H3 <=> C4H71-3 + C3H4-P", [4.46700E-002, 4.24, 12200])
# Reaction 822
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , CO_pri_rad ]
reaction( "C4H8-1 + HCO <=> C4H71-3 + CH2O", [1.08000E+007, 1.9, 17010])
# Reaction 823
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , C_rad/H2/O ]
reaction( "C4H8-1 + CH2OH <=> C4H71-3 + CH3OH", [4.78100E-002, 4.07, 10198.3])
# Reaction 824
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , Cd_pri_rad ]
reaction( "C4H8-1 + HCCO <=> C4H71-3 + CH2CO", [1.00400E+002, 3.25, 5193.65])
# Reaction 825
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , C_rad/H2/CO ]
reaction( "C4H8-1 + CH2CHO <=> C4H71-3 + CH3CHO", [4.78100E-002, 4.07, 10198.3])
# Reaction 826
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , C_rad/H2/Cs ]
reaction( "C4H8-1 + PC4H9 <=> C4H71-3 + C4H10", [3.12000E-004, 4.31, 3390])
# Reaction 827
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , C_rad/H/NonDeC ]
reaction( "C4H8-1 + SC4H9 <=> C4H71-3 + C4H10", [2.67700E-002, 4.2, 13444.5])
# Reaction 828
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , C_rad/H/CsO ]
reaction( "C4H8-1 + SC2H4OH <=> C4H71-3 + C2H5OH", [2.67700E-002, 4.2, 13444.5])
# Reaction 829
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , C_rad/H/CsO ]
reaction( "C4H8-1 + C2H3O1-2 <=> C4H71-3 + C2H4O1-2", [2.67700E-002, 4.2, 13444.5])
# Reaction 830
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , Cd_pri_rad ]
reaction( "C4H8-1 + C3H2(1) <=> C4H71-3 + C3H3", [2.00800E+002, 3.25, 5193.65])
# Reaction 831
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , C_rad/H2/Cs ]
reaction( "C4H8-1 + PC2H4OH <=> C4H71-3 + C2H5OH", [3.12000E-004, 4.31, 3390])
# Reaction 832
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , CO_rad/NonDe ]
reaction( "C4H8-1 + CH3CO <=> C4H71-3 + CH3CHO", [1.22300E+004, 2.76, 14735])
# Reaction 833
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , O_rad/NonDeC ]
reaction( "C4H8-1 + C2H5O <=> C4H71-3 + C2H5OH", [2.37900E+008, 1.08, 10393])
# Reaction 834
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H/OneDeC ]
reaction( "C3H5-A + C4H71-3 <=> C3H4-A + C4H8-1", [4.58000E+012, -0.35, -130])
# Reaction 835
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , C_rad/H/OneDeC ]
reaction( "IC3H7 + C4H71-3 <=> C3H6 + C4H8-1", [1.26600E+015, -0.7, 0])
# Reaction 836
# Disproportionation estimate: (Average:) [ O_Csrad , C_rad/H/OneDeC ]
reaction( "CH2OH + C4H71-3 <=> CH2O + C4H8-1", [2.35000E+012, 0, 0])
# Reaction 837
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , C_rad/H/OneDeC ]
reaction( "CH3CO + C4H71-3 <=> CH2CO + C4H8-1", [4.09600E+013, -0.17, 1997.4])
# Reaction 838
# Disproportionation estimate: (Average:) [ COpri_Csrad , C_rad/H/OneDeC ]
reaction( "CH2CHO + C4H71-3 <=> CH2CO + C4H8-1", [5.65500E+012, -0.03, 877.67])
# Reaction 839
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , C_rad/H/OneDeC ]
reaction( "C2H5O + C4H71-3 <=> CH3CHO + C4H8-1", [1.51400E+011, 0.23, 131.67])
# Reaction 840
# Disproportionation estimate: (Average:) [ O_Csrad , C_rad/H/OneDeC ]
reaction( "SC2H4OH + C4H71-3 <=> CH3CHO + C4H8-1", [2.35000E+012, 0, 0])
# Reaction 841
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H/OneDeC ]
reaction( "C4H71-3 + C4H71-3 <=> C4H612 + C4H8-1", [4.58000E+012, -0.35, -130])
# Reaction 842
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , C_rad/H/OneDeC ]
reaction( "SC4H9 + C4H71-3 <=> C4H8-1 + C4H8-1", [6.33000E+014, -0.7, 0])
# Reaction 843
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , C_rad/H/OneDeC ]
reaction( "PC4H9 + C4H71-3 <=> C4H8-1 + C4H8-1", [2.63000E+004, 2, 570])
# Reaction 844
# ReactionLibrary: Dooley
reaction( "C4H6 + H <=> C3H4-A + CH3", [2.00000E+012, 0, 7000])
# Reaction 845
# ReactionLibrary: Dooley
reaction( "C4H6 + H <=> C3H4-P + CH3", [2.00000E+012, 0, 7000])
# Reaction 846
# ReactionLibrary: Dooley
reaction( "C4H612 + H <=> C4H6 + H", [2.00000E+013, 0, 4000])
# Reaction 847
# ReactionLibrary: Dooley
reaction( "C4H612 <=> C4H6", [3.00000E+013, 0, 65000])
# Reaction 848
# ReactionLibrary: Dooley
reaction( "C4H71-3 + C4H71-3 <=> C4H8-1 + C4H6", [1.60000E+012, 0, 0])
# Reaction 849
# ReactionLibrary: Dooley
reaction( "C4H6 + H <=> C4H71-3", [4.00000E+013, 0, 1300])
# Reaction 850
# ReactionLibrary: Dooley
reaction( "C3H5-A + C4H71-3 <=> C3H6 + C4H6", [6.31000E+012, 0, 0])
# Reaction 851
# ReactionLibrary: Dooley
reaction( "C4H71-3 + O2 <=> C4H6 + HO2", [1.00000E+009, 0, 0])
# Reaction 852
# ReactionLibrary: Dooley
reaction( "H + C4H71-3 <=> C4H6 + H2", [3.16000E+013, 0, 0])
# Reaction 853
# ReactionLibrary: Dooley
reaction( "C2H5 + C4H71-3 <=> C4H6 + C2H6", [3.98000E+012, 0, 0])
# Reaction 854
# ReactionLibrary: Dooley
reaction( "C2H3 + C4H71-3 <=> C2H4 + C4H6", [3.98000E+012, 0, 0])
# Reaction 855
# Disproportionation estimate: (Average:) [ O_atom_triplet , Cmethyl_Csrad ]
reaction( "O + C4H71-3 <=> OH + C4H6", [9.03000E+013, 0, 0])
# Reaction 856
# Disproportionation exact: [ O_pri_rad , Cmethyl_Csrad ]
reaction( "OH + C4H71-3 <=> H2O + C4H6", [7.23000E+013, 0, 0])
# Reaction 857
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "HO2 + C4H71-3 <=> H2O2 + C4H6", [7.23000E+013, 0, 0])
# Reaction 858
# Disproportionation exact: [ CH2_triplet , Cmethyl_Csrad ]
reaction( "CH2 + C4H71-3 <=> CH3 + C4H6", [9.03000E+013, 0, 0])
# Reaction 859
# Disproportionation exact: [ C_methyl , Cmethyl_Csrad ]
reaction( "CH3 + C4H71-3 <=> CH4 + C4H6", [6.57000E+014, -0.68, 0])
# Reaction 860
# Disproportionation exact: [ Ct_rad , Cmethyl_Csrad ]
reaction( "C2H + C4H71-3 <=> C2H2 + C4H6", [1.08300E+013, 0, 0])
# Reaction 861
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H3 + C4H71-3 <=> C3H4-A + C4H6", [4.56000E+014, -0.7, 0])
# Reaction 862
# Disproportionation estimate: (Average:) [ C_rad/H2/Ct , Cmethyl_Csrad ]
reaction( "C3H3 + C4H71-3 <=> C3H4-P + C4H6", [3.45100E+013, -0.23, -43.33])
# Reaction 863
# Disproportionation estimate: (Average:) [ CO_pri_rad , Cmethyl_Csrad ]
reaction( "HCO + C4H71-3 <=> CH2O + C4H6", [4.09600E+013, -0.17, 1997.4])
# Reaction 864
# Disproportionation estimate: (Average:) [ O_rad/NonDeC , Cmethyl_Csrad ]
reaction( "CH3O + C4H71-3 <=> CH3OH + C4H6", [7.23000E+013, 0, 0])
# Reaction 865
# Disproportionation exact: [ C_rad/H2/O , Cmethyl_Csrad ]
reaction( "CH2OH + C4H71-3 <=> CH3OH + C4H6", [8.67000E+012, 0, 0])
# Reaction 866
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "HCCO + C4H71-3 <=> CH2CO + C4H6", [4.56000E+014, -0.7, 0])
# Reaction 867
# Disproportionation estimate: (Average:) [ C_rad/H2/CO , Cmethyl_Csrad ]
reaction( "CH2CHO + C4H71-3 <=> CH3CHO + C4H6", [3.45100E+013, -0.23, -43.33])
# Reaction 868
# Disproportionation exact: [ C_rad/H2/Cs , Cmethyl_Csrad ]
reaction( "PC4H9 + C4H71-3 <=> C4H10 + C4H6", [6.90000E+013, -0.35, 0])
# Reaction 869
# Disproportionation exact: [ C_rad/H/NonDeC , Cmethyl_Csrad ]
reaction( "SC4H9 + C4H71-3 <=> C4H10 + C4H6", [6.33000E+014, -0.7, 0])
# Reaction 870
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , Cmethyl_Csrad ]
reaction( "SC2H4OH + C4H71-3 <=> C2H5OH + C4H6", [6.33000E+014, -0.7, 0])
# Reaction 871
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , Cmethyl_Csrad ]
reaction( "C2H3O1-2 + C4H71-3 <=> C2H4O1-2 + C4H6", [6.33000E+014, -0.7, 0])
# Reaction 872
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H2(1) + C4H71-3 <=> C3H3 + C4H6", [9.12000E+014, -0.7, 0])
# Reaction 873
# Disproportionation exact: [ C_rad/H2/Cs , Cmethyl_Csrad ]
reaction( "PC2H4OH + C4H71-3 <=> C2H5OH + C4H6", [6.90000E+013, -0.35, 0])
# Reaction 874
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , Cmethyl_Csrad ]
reaction( "CH3CO + C4H71-3 <=> CH3CHO + C4H6", [4.09600E+013, -0.17, 1997.4])
# Reaction 875
# Disproportionation estimate: (Average:) [ O_rad/NonDeC , Cmethyl_Csrad ]
reaction( "C2H5O + C4H71-3 <=> C2H5OH + C4H6", [7.23000E+013, 0, 0])
# Reaction 876
# ReactionLibrary: Dooley
reaction( "C4H6 + H <=> C2H4 + C2H3", [5.45000E+030, -4.51, 21877])
# Reaction 877
# For the above reaction, deltaHrxn(T=298K) = +5.6 kcal/mol
# R_Recombination exact: [ Cd_pri_rad , Cd_pri_rad ]
reaction( "C2H3 + C2H3 <=> C4H6", [7.23000E+013, 0, 0])
# Reaction 878
# ReactionLibrary: Dooley
reaction( "C4H3-I + H <=> C2H2 + H2CC", [2.80000E+023, -2.55, 10780])
# Reaction 879
# ReactionLibrary: Dooley
reaction( "H2CC + H <=> C2H2 + H", [1.00000E+014, 0, 0])
# Reaction 880
# ReactionLibrary: Dooley
reaction( "H2CC + OH <=> CH2CO + H", [2.00000E+013, 0, 0])
# Reaction 881
# ReactionLibrary: Dooley
reaction( "H2CC + O2 <=> HCO + HCO", [1.00000E+013, 0, 0])
# Reaction 882
# ReactionLibrary: Dooley
reaction( "H2CC + C2H4 <=> C4H6", [1.00000E+012, 0, 0])
# Reaction 883
# ReactionLibrary: Dooley
reaction( "C3H6 <=> C3H5-T + H", [5.62000E+071, -16.58, 139300])
# Reaction 884
# ReactionLibrary: Dooley
reaction( "C3H6 + O <=> C3H5-T + OH", [6.03000E+010, 0.7, 7632])
# Reaction 885
# ReactionLibrary: Dooley
reaction( "C3H6 + OH <=> C3H5-T + H2O", [1.11000E+006, 2, 1451])
# Reaction 886
# ReactionLibrary: Dooley
reaction( "C3H6 + HO2 <=> C3H5-T + H2O2", [9.00000E+003, 2.5, 23590])
# Reaction 887
# ReactionLibrary: Dooley
reaction( "C3H6 + H <=> C3H5-T + H2", [4.00000E+005, 2.5, 9790])
# Reaction 888
# ReactionLibrary: Dooley
reaction( "C3H6 + O2 <=> C3H5-T + HO2", [1.40000E+012, 0, 60700])
# Reaction 889
# ReactionLibrary: Dooley
reaction( "C3H6 + CH3 <=> C3H5-T + CH4", [8.40000E-001, 3.5, 11660])
# Reaction 890
# ReactionLibrary: Dooley
reaction( "C3H5-T + O <=> CH3 + CH2CO", [6.00000E+013, 0, 0])
# Reaction 891
# ReactionLibrary: Dooley
reaction( "C3H5-T + OH <=> CH3 + CH2CO + H", [5.00000E+012, 0, 0])
# Reaction 892
# ReactionLibrary: Dooley
reaction( "C3H5-T + HO2 <=> CH3 + CH2CO + OH", [2.00000E+013, 0, 0])
# Reaction 893
# ReactionLibrary: Dooley
reaction( "C3H5-T + HCO <=> C3H6 + CO", [9.00000E+013, 0, 0])
# Reaction 894
# ReactionLibrary: Dooley
reaction( "C3H5-A <=> C3H5-T", [4.86000E+053, -12.81, 75883])
# Reaction 895
# For the above reaction, deltaHrxn(T=298K) = +19.9 kcal/mol
# ReactionLibrary: Dooley
reaction( "C2H2 + CH3 <=> C3H5-T", [7.31000E+025, -5.06, 21150])
# Reaction 896
# For the above reaction, deltaHrxn(T=298K) = -29.1 kcal/mol
# ReactionLibrary: Dooley
reaction( "C3H4-A + H <=> C3H5-T", [6.98000E+044, -9.7, 14032])
# Reaction 897
# For the above reaction, deltaHrxn(T=298K) = -36.7 kcal/mol
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , C_rad/H2/Cs ]
reaction( "C3H5-T + PC2H4OH <=> C3H4-A + C2H5OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 898
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , C_rad/H/CsO ]
reaction( "C3H5-T + SC2H4OH <=> C3H4-A + C2H5OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 899
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , O_rad/NonDeC ]
reaction( "C3H5-T + C2H5O <=> C3H4-A + C2H5OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 900
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , C_rad/H2/O ]
reaction( "C3H5-T + CH2OH <=> C3H4-A + CH3OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 901
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , O_rad/NonDeC ]
reaction( "C3H5-T + CH3O <=> C3H4-A + CH3OH", [4.09600E+013, -0.17, 1997.4])
# Reaction 902
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , O_pri_rad ]
reaction( "C3H5-T + OH <=> C3H4-A + H2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 903
# ReactionLibrary: Dooley
reaction( "C3H5-T + H <=> C3H4-P + H2", [3.34000E+012, 0, 0])
# Reaction 904
# ReactionLibrary: Dooley
reaction( "C3H5-T + CH3 <=> C3H4-P + CH4", [1.00000E+011, 0, 0])
# Reaction 905
# ReactionLibrary: Dooley
reaction( "C3H4-P + H <=> C3H5-T", [9.62000E+047, -10.55, 15910])
# Reaction 906
# For the above reaction, deltaHrxn(T=298K) = -35.9 kcal/mol
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , C_rad/H2/Ct ]
reaction( "C3H5-T + C3H3 <=> C3H4-A + C3H4-P", [4.09600E+013, -0.17, 1997.4])
# Reaction 907
# H_Abstraction exact: [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , C/H2/CsO ]
reaction( "C3H5-T + C2H5OH <=> C3H6 + SC2H4OH", [2.56000E-002, 4.09, 1310])
# Reaction 908
# H_Abstraction exact: [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , C/H2/CsO ]
reaction( "C3H5-T + C2H4O1-2 <=> C3H6 + C2H3O1-2", [5.12000E-002, 4.09, 1310])
# Reaction 909
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , Cd_pri ]
reaction( "C3H5-T + C3H3 <=> C3H6 + C3H2(1)", [1.20800E+014, 0, 14000])
# Reaction 910
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , C/H3/Cs ]
reaction( "C3H5-T + C2H5OH <=> C3H6 + PC2H4OH", [9.33000E-005, 4.87, 3500])
# Reaction 911
# ReactionLibrary: Dooley
reaction( "C3H5-T + O2 <=> CH3CO + CH2O", [1.00000E+011, 0, 0])
# Reaction 912
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , CO/H/NonDe ]
reaction( "C3H5-T + CH3CHO <=> C3H6 + CH3CO", [2.71000E+003, 2.81, 5860])
# Reaction 913
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , O/H/NonDeC ]
reaction( "C3H5-T + C2H5OH <=> C3H6 + C2H5O", [4.37500E-001, 3.59, -4030])
# Reaction 914
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , C_rad/H/CsO ]
reaction( "C3H5-T + C2H3O1-2 <=> C3H4-A + C2H4O1-2", [4.09600E+013, -0.17, 1997.4])
# Reaction 915
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , Cd_rad/NonDeC ]
reaction( "C4H71-3 + C3H5-T <=> C4H612 + C3H6", [2.41000E+012, 0, 0])
# Reaction 916
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , C_rad/H/OneDeC ]
reaction( "C3H5-T + C4H71-3 <=> C3H4-A + C4H8-1", [4.09600E+013, -0.17, 1997.4])
# Reaction 917
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , Cd_rad/NonDeC ]
reaction( "SC4H9 + C3H5-T <=> C4H8-1 + C3H6", [4.56000E+014, -0.7, 0])
# Reaction 918
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , Cd_rad/NonDeC ]
reaction( "PC4H9 + C3H5-T <=> C4H8-1 + C3H6", [2.42000E+012, 0, 0])
# Reaction 919
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 ]
reaction( "C3H5-T + C4H8-1 <=> C3H6 + C4H71-3", [3.22800E-002, 4.22, 2491.9])
# Reaction 920
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , Cd_rad/NonDeC ]
reaction( "C4H71-3 + C3H5-T <=> C4H6 + C3H6", [4.56000E+014, -0.7, 0])
# Reaction 921
# H_Abstraction estimate: (Average:) [ C/H3/O , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "CH3OH + C3H5-T <=> CH2OH + C3H6", [1.19100E+001, 3.46, 5350])
# Reaction 922
# H_Abstraction estimate: (Average:) [ O/H/NonDeC , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "CH3OH + C3H5-T <=> CH3O + C3H6", [4.37500E-001, 3.59, -4030])
# Reaction 923
# H_Abstraction exact: [ Ct_rad , Cd/H/NonDeC ]
reaction( "C2H + C3H6 <=> C2H2 + C3H5-T", [1.21000E+012, 0, 0])
# Reaction 924
# H_Abstraction estimate: (Average:) [ InChI=1/C2H3/c1-2/h1H,2H2 , Cd/H/NonDeC ]
reaction( "C2H3 + C3H6 <=> C2H4 + C3H5-T", [8.42000E-001, 3.5, 9670])
# Reaction 925
# H_Abstraction estimate: (Average:) [ InChI=1/C2H6/c1-2/h1-2H3 , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "C2H6 + C3H5-T <=> C2H5 + C3H6", [1.86600E-004, 4.87, 3500])
# Reaction 926
# H_Abstraction estimate: (Average:) [ Cd_pri , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "C3H4-A + C3H5-T <=> C3H3 + C3H6", [2.41600E+014, 0, 14000])
# Reaction 927
# H_Abstraction estimate: (Average:) [ InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "C3H6 + C3H5-T <=> C3H5-A + C3H6", [1.65600E+013, 0, 7500])
# Reaction 928
# H_Abstraction estimate: (Average:) [ CO_pri , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "CH2O + C3H5-T <=> HCO + C3H6", [5.42000E+003, 2.81, 5860])
# Reaction 929
# H_Abstraction estimate: (Average:) [ Cd_pri , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "CH2CO + C3H5-T <=> HCCO + C3H6", [1.20800E+014, 0, 14000])
# Reaction 930
# H_Abstraction estimate: (Average:) [ C/H3/Cs , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "C4H10 + C3H5-T <=> PC4H9 + C3H6", [1.86600E-004, 4.87, 3500])
# Reaction 931
# H_Abstraction estimate: (Average:) [ C/H2/NonDeC , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "C4H10 + C3H5-T <=> SC4H9 + C3H6", [6.45600E-002, 4.22, 2491.9])
# Reaction 932
# H_Abstraction estimate: (Average:) [ C/H3/CO , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "CH3CHO + C3H5-T <=> CH2CHO + C3H6", [1.19100E+001, 3.46, 5350])
# Reaction 933
# H_Abstraction estimate: (Average:) [ C/H3/Ct , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "C3H4-P + C3H5-T <=> C3H3 + C3H6", [1.19100E+001, 3.46, 5350])
# Reaction 934
# Disproportionation estimate: (Average:) [ O2_birad , Cmethyl_Cdrad ]
reaction( "O2 + C3H5-T <=> HO2 + C3H4-A", [8.19200E+013, -0.17, 1997.4])
# Reaction 935
# Disproportionation estimate: (Average:) [ O_atom_triplet , Cmethyl_Cdrad ]
reaction( "O + C3H5-T <=> OH + C3H4-A", [9.03000E+013, 0, 0])
# Reaction 936
# Disproportionation estimate: (Average:) [ H_rad , Cmethyl_Cdrad ]
reaction( "H + C3H5-T <=> H2 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 937
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Cdrad ]
reaction( "HO2 + C3H5-T <=> H2O2 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 938
# Disproportionation estimate: (Average:) [ CH2_triplet , Cmethyl_Cdrad ]
reaction( "CH2 + C3H5-T <=> CH3 + C3H4-A", [9.03000E+013, 0, 0])
# Reaction 939
# Disproportionation estimate: (Average:) [ C_methyl , Cmethyl_Cdrad ]
reaction( "CH3 + C3H5-T <=> CH4 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 940
# Disproportionation estimate: (Average:) [ Ct_rad , Cmethyl_Cdrad ]
reaction( "C2H + C3H5-T <=> C2H2 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 941
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_Cdrad ]
reaction( "C2H3 + C3H5-T <=> C2H4 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 942
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , Cmethyl_Csrad ]
reaction( "C3H5-T + C2H5 <=> C3H6 + C2H4", [4.56000E+014, -0.7, 0])
# Reaction 943
# Disproportionation estimate: (Average:) [ C_rad/H2/Cs , Cmethyl_Cdrad ]
reaction( "C2H5 + C3H5-T <=> C2H6 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 944
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_Cdrad ]
reaction( "C3H3 + C3H5-T <=> C3H4-A + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 945
# Disproportionation estimate: (Average:) [ CO_pri_rad , Cmethyl_Cdrad ]
reaction( "HCO + C3H5-T <=> CH2O + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 946
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , Cmethyl_Orad ]
reaction( "C3H5-T + CH3O <=> C3H6 + CH2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 947
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , O_Csrad ]
reaction( "C3H5-T + CH2OH <=> C3H6 + CH2O", [3.01000E+013, 0, 0])
# Reaction 948
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_Cdrad ]
reaction( "HCCO + C3H5-T <=> CH2CO + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 949
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , Cdpri_Orad ]
reaction( "C3H5-T + CH2CHO <=> C3H6 + CH2CO", [3.48900E+012, -0.07, 2680.75])
# Reaction 950
# Disproportionation estimate: (Average:) [ C_rad/H2/CO , Cmethyl_Cdrad ]
reaction( "CH2CHO + C3H5-T <=> CH3CHO + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 951
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , Cdpri_Csrad ]
reaction( "C3H5-T + C3H5-A <=> C3H6 + C3H4-A", [2.41000E+012, 0, 0])
# Reaction 952
# Disproportionation estimate: (Average:) [ C_rad/H2/Cs , Cmethyl_Cdrad ]
reaction( "PC4H9 + C3H5-T <=> C4H10 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 953
# Disproportionation estimate: (Average:) [ C_rad/H/NonDeC , Cmethyl_Cdrad ]
reaction( "SC4H9 + C3H5-T <=> C4H10 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 954
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , O_Csrad ]
reaction( "C3H5-T + SC2H4OH <=> C3H6 + CH3CHO", [3.01000E+013, 0, 0])
# Reaction 955
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_Cdrad ]
reaction( "C3H2(1) + C3H5-T <=> C3H3 + C3H4-A", [8.19200E+013, -0.17, 1997.4])
# Reaction 956
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , Cmethyl_COrad ]
reaction( "C3H5-T + CH3CO <=> C3H6 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 957
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , Cmethyl_Cdrad ]
reaction( "CH3CO + C3H5-T <=> CH3CHO + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 958
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , C/H2/Nd_Orad ]
reaction( "C3H5-T + C2H5O <=> C3H6 + CH3CHO", [2.42000E+012, 0, 0])
# Reaction 959
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , Cmethyl_Csrad ]
reaction( "C3H5-T + IC3H7 <=> C3H6 + C3H6", [9.12000E+014, -0.7, 0])
# Reaction 960
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , Cmethyl_Cdrad ]
reaction( "C3H5-T + C3H5-T <=> C3H6 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 961
# ReactionLibrary: Dooley
reaction( "CH3O2H <=> CH3O + OH", [6.31000E+014, 0, 42300])
# Reaction 962
# Substitution_O estimate: (Average:) [ CsJ-CsHH , O-HOs(Cs) ]
reaction( "C2H5 + CH3O2H <=> C2H5OH + CH3O", [2.76800E+004, 2.54, 9349.63])
# Reaction 963
# Substitution_O exact: [ O-Cs(HHH)Os(H) , HJ ]
reaction( "CH3O2H + H <=> CH3OH + OH", [8.01000E+006, 1.98, 6782.34])
# Reaction 964
# Substitution_O exact: [ CsJ-HHH , O-HOs(Cs) ]
reaction( "CH3 + CH3O2H <=> CH3OH + CH3O", [2.65300E+004, 2.45, 9771.8])
# Reaction 965
# Substitution_O exact: [ O-HOs(Cs) , HJ ]
reaction( "CH3O2H + H <=> H2O + CH3O", [6.59100E+007, 1.81, 4541.09])
# Reaction 966
# ReactionLibrary: Dooley
reaction( "CH3O2 + CH2O <=> CH3O2H + HCO", [1.99000E+012, 0, 11660])
# Reaction 967
# ReactionLibrary: Dooley
reaction( "CH4 + CH3O2 <=> CH3 + CH3O2H", [1.81000E+011, 0, 18480])
# Reaction 968
# ReactionLibrary: Dooley
reaction( "CH3OH + CH3O2 <=> CH2OH + CH3O2H", [1.81000E+012, 0, 13710])
# Reaction 969
# ReactionLibrary: Dooley
reaction( "CH3O2 + HO2 <=> CH3O2H + O2", [2.47000E+011, 0, -1570])
# Reaction 970
# ReactionLibrary: Dooley
reaction( "C2H6 + CH3O2 <=> C2H5 + CH3O2H", [1.94000E+001, 3.64, 17100])
# Reaction 971
# ReactionLibrary: Dooley
reaction( "H2 + CH3O2 <=> H + CH3O2H", [1.50000E+014, 0, 26030])
# Reaction 972
# ReactionLibrary: Dooley
reaction( "CH3O2 + CH3CHO <=> CH3O2H + CH3CO", [3.01000E+012, 0, 11920])
# Reaction 973
# ReactionLibrary: Dooley
reaction( "C2H4 + CH3O2 <=> C2H3 + CH3O2H", [2.23000E+012, 0, 17190])
# Reaction 974
# ReactionLibrary: Dooley
reaction( "C2H5OH + CH3O2 <=> PC2H4OH + CH3O2H", [1.23000E+004, 2.55, 15750])
# Reaction 975
# ReactionLibrary: Dooley
reaction( "C2H5OH + CH3O2 <=> SC2H4OH + CH3O2H", [8.20000E+003, 2.55, 10750])
# Reaction 976
# ReactionLibrary: Dooley
reaction( "C2H5OH + CH3O2 <=> C2H5O + CH3O2H", [2.50000E+012, 0, 24000])
# Reaction 977
# ReactionLibrary: Dooley
reaction( "C3H6 + CH3O2 <=> C3H5-A + CH3O2H", [3.24000E+011, 0, 14900])
# Reaction 978
# ReactionLibrary: Dooley
reaction( "CH3O2 + C4H10 <=> CH3O2H + PC4H9", [8.10000E+004, 2.5, 16690])
# Reaction 979
# ReactionLibrary: Dooley
reaction( "CH3O2 + C4H10 <=> CH3O2H + SC4H9", [1.17600E+005, 2.5, 14860])
# Reaction 980
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , O/H/NonDeO ]
reaction( "CH3O + CH3O2H <=> CH3OH + CH3O2", [5.67000E-002, 3.86, 8760])
# Reaction 981
# H_Abstraction estimate: (Average:) [ O_pri_rad , O/H/NonDeO ]
reaction( "OH + CH3O2H <=> H2O + CH3O2", [1.73000E+001, 3.4, -1140])
# Reaction 982
# H_Abstraction exact: [ O_rad/NonDeO , O/H/NonDeO ]
reaction( "HO2 + CH3O2H <=> H2O2 + CH3O2", [9.20000E-002, 3.96, 6630])
# Reaction 983
# H_Abstraction estimate: (Average:) [ Ct_rad , O/H/NonDeO ]
reaction( "C2H + CH3O2H <=> C2H2 + CH3O2", [1.21000E+012, 0, 0])
# Reaction 984
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "C3H3 + CH3O2H <=> C3H4-A + CH3O2", [1.00000E+000, 3.52, -7480])
# Reaction 985
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , O/H/NonDeO ]
reaction( "C3H5-T + CH3O2H <=> C3H6 + CH3O2", [4.37500E-001, 3.59, -4030])
# Reaction 986
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "HCCO + CH3O2H <=> CH2CO + CH3O2", [1.00000E+000, 3.52, -7480])
# Reaction 987
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "C3H2(1) + CH3O2H <=> C3H3 + CH3O2", [2.00000E+000, 3.52, -7480])
# Reaction 988
# H_Abstraction exact: [ C_rad/H2/CO , O/H/NonDeO ]
reaction( "CH2CHO + CH3O2H <=> CH3CHO + CH3O2", [1.73000E-010, 6.3, -2140])
# Reaction 989
# H_Abstraction estimate: (Average:) [ C_rad/H2/Ct , O/H/NonDeO ]
reaction( "C3H3 + CH3O2H <=> C3H4-P + CH3O2", [2.58100E-003, 4.23, 4433.12])
# Reaction 990
# R_Recombination estimate: (Average:) [ O_rad/NonDe , H_rad ]
reaction( "CH3O2 + H <=> CH3O2H", [1.00000E+013, 0, 0])
# Reaction 991
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "CH3O2 + C2H5 <=> CH3O2H + C2H4", [7.23000E+013, 0, 0])
# Reaction 992
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Orad ]
reaction( "CH3O2 + CH3O <=> CH3O2H + CH2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 993
# Disproportionation exact: [ O_rad/NonDeO , O_Csrad ]
reaction( "CH3O2 + CH2OH <=> CH3O2H + CH2O", [1.21000E+013, 0, 0])
# Reaction 994
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cdpri_Orad ]
reaction( "CH3O2 + CH2CHO <=> CH3O2H + CH2CO", [3.48900E+012, -0.07, 2680.75])
# Reaction 995
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cdpri_Csrad ]
reaction( "CH3O2 + C3H5-A <=> CH3O2H + C3H4-A", [6.03000E+012, 0, 0])
# Reaction 996
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , C/H2/Nd_Csrad ]
reaction( "CH3O2 + PC4H9 <=> CH3O2H + C4H8-1", [4.82000E+013, 0, 0])
# Reaction 997
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "CH3O2 + SC4H9 <=> CH3O2H + C4H8-1", [7.23000E+013, 0, 0])
# Reaction 998
# Disproportionation exact: [ O_rad/NonDeO , O_Csrad ]
reaction( "CH3O2 + SC2H4OH <=> CH3O2H + CH3CHO", [1.21000E+013, 0, 0])
# Reaction 999
# Substitution_O estimate: (Average:) [ O-Cs(HHH)Os(H) , Y_1centerbirad ]
reaction( "CH3O2H + O <=> CH3O2 + OH", [2.25400E+002, 3.22, 35386.2])
# Reaction 1000
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_COrad ]
reaction( "CH3O2 + CH3CO <=> CH3O2H + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 1001
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , C/H2/Nd_Orad ]
reaction( "CH3O2 + C2H5O <=> CH3O2H + CH3CHO", [4.82000E+013, 0, 0])
# Reaction 1002
# ReactionLibrary: Dooley
reaction( "C2H4O1-2 + CH3O2 <=> C2H3O1-2 + CH3O2H", [1.13000E+013, 0, 30430])
# Reaction 1003
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "CH3O2 + IC3H7 <=> CH3O2H + C3H6", [1.44600E+014, 0, 0])
# Reaction 1004
# ReactionLibrary: Dooley
reaction( "C4H8-1 + CH3O2 <=> C4H71-3 + CH3O2H", [4.82000E+003, 2.55, 10530])
# Reaction 1005
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cdpri_Csrad ]
reaction( "CH3O2 + C4H71-3 <=> CH3O2H + C4H612", [6.03000E+012, 0, 0])
# Reaction 1006
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "CH3O2 + C4H71-3 <=> CH3O2H + C4H6", [7.23000E+013, 0, 0])
# Reaction 1007
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Cdrad ]
reaction( "CH3O2 + C3H5-T <=> CH3O2H + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 1008
# H_Abstraction estimate: (Average:) [ O/H/NonDeO , CH2_triplet ]
reaction( "CH3O2H + CH2 <=> CH3O2 + CH3", [1.44000E+001, 3.1, 6940])
# Reaction 1009
# R_Recombination exact: [ C_methyl , O_rad/NonDe ]
reaction( "CH3 + HO2 <=> CH3O2H", [1.21000E+013, 0, 0])
# Reaction 1010
# Substitution_O estimate: (Average:) [ O-HOs(Cs) , Y_1centerbirad ]
reaction( "CH3O2H + O <=> CH3O + HO2", [2.25400E+002, 3.22, 35386.2])
# Reaction 1011
# Substitution_O estimate: (Average:) [ O-Os(H)Cs(HHH) , HJ ]
reaction( "CH3O2H + H <=> CH3 + H2O2", [3.29400E+006, 2.17, 13858.3])
# Reaction 1012
# Substitution_O estimate: (Average:) [ O-HOs(Cs) , OsJ-H ]
reaction( "CH3O2H + OH <=> CH3O + H2O2", [6.83300E+000, 3.85, 62341.5])
# Reaction 1013
# Substitution_O estimate: (Average:) [ O-HOs(Cs) , Y_1centerbirad ]
reaction( "CH3O2H + CH2 <=> CH3O + CH2OH", [2.25400E+002, 3.22, 35386.2])
# Reaction 1014
# ReactionLibrary: Dooley
reaction( "CH3CO + O2 <=> CH3CO3", [1.20000E+011, 0, -1100])
# Reaction 1015
# HO2_Elimination_from_PeroxyRadical exact: [ R2OO_2H ] Warning: Ea raised by 0.6 from 28.5 to dHrxn(298K)=29.1 kcal/mol.
reaction( "CH3CO3 <=> CH2CO + HO2", [2.95600E+008, 1.44, 29059.2])
# Reaction 1016
# ReactionLibrary: GRIMech3.0
reaction( "H + CH <=> C + H2", [1.65000E+014, 0, 0])
# Reaction 1017
# ReactionLibrary: GRIMech3.0
reaction( "OH + C <=> H + CO", [5.00000E+013, 0, 0])
# Reaction 1018
# ReactionLibrary: GRIMech3.0
reaction( "C + O2 <=> O + CO", [5.80000E+013, 0, 576])
# Reaction 1019
# ReactionLibrary: GRIMech3.0
reaction( "C + CH2 <=> H + C2H", [5.00000E+013, 0, 0])
# Reaction 1020
# ReactionLibrary: GRIMech3.0
reaction( "C + CH3 <=> H + C2H2", [5.00000E+013, 0, 0])
# Reaction 1021
# R_Recombination estimate: (Average:) [ CO_rad/NonDe , O_rad/NonDe ]
reaction( "CH3CO + HO2 <=> CH3CO3H", [1.00000E+013, 0, 0])
# Reaction 1022
# Substitution_O estimate: (Average:) [ O-OsCO , HJ ]
reaction( "CH3CO3H + H <=> H2O2 + CH3CO", [3.29400E+006, 2.17, 13858.3])
# Reaction 1023
# Substitution_O estimate: (Average:) [ O-Os(H)Cs(HHH) , CJ ]
reaction( "CH3O2H + CH3CO <=> CH3 + CH3CO3H", [1.01700E+000, 3.66, 29958.7])
# Reaction 1024
# ReactionLibrary: Dooley
reaction( "CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H", [3.01000E+012, 0, 11920])
# Reaction 1025
# ReactionLibrary: Dooley
reaction( "CH3CO3 + HO2 <=> CH3CO3H + O2", [1.75000E+010, 0, -3275])
# Reaction 1026
# ReactionLibrary: Dooley
reaction( "H2O2 + CH3CO3 <=> HO2 + CH3CO3H", [2.41000E+012, 0, 9936])
# Reaction 1027
# ReactionLibrary: Dooley
reaction( "CH4 + CH3CO3 <=> CH3 + CH3CO3H", [1.81000E+011, 0, 18480])
# Reaction 1028
# ReactionLibrary: Dooley
reaction( "CH2O + CH3CO3 <=> HCO + CH3CO3H", [1.99000E+012, 0, 11660])
# Reaction 1029
# ReactionLibrary: Dooley
reaction( "C2H6 + CH3CO3 <=> C2H5 + CH3CO3H", [1.70000E+013, 0, 20460])
# Reaction 1030
# ReactionLibrary: Dooley
reaction( "C2H4 + CH3CO3 <=> C2H3 + CH3CO3H", [1.13000E+013, 0, 30430])
# Reaction 1031
# ReactionLibrary: Dooley
reaction( "C3H6 + CH3CO3 <=> C3H5-A + CH3CO3H", [3.24000E+011, 0, 14900])
# Reaction 1032
# ReactionLibrary: Dooley
reaction( "C4H10 + CH3CO3 <=> PC4H9 + CH3CO3H", [1.70000E+013, 0, 20460])
# Reaction 1033
# ReactionLibrary: Dooley
reaction( "C4H10 + CH3CO3 <=> SC4H9 + CH3CO3H", [1.12000E+013, 0, 17700])
# Reaction 1034
# ReactionLibrary: Dooley
reaction( "C4H8-1 + CH3CO3 <=> C4H71-3 + CH3CO3H", [1.00000E+011, 0, 8000])
# Reaction 1035
# H_Abstraction exact: [ C_rad/H2/Cs , O/H/NonDeO ]
reaction( "PC2H4OH + CH3CO3H <=> C2H5OH + CH3CO3", [1.01500E+000, 3.29, 1072.5])
# Reaction 1036
# H_Abstraction estimate: (Average:) [ C/H2/CsO , OOCH3 ]
reaction( "C2H5OH + CH3CO3 <=> SC2H4OH + CH3CO3H", [2.37900E+008, 1.08, 10393])
# Reaction 1037
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , O/H/NonDeO ]
reaction( "C2H5O + CH3CO3H <=> C2H5OH + CH3CO3", [5.67000E-002, 3.86, 8760])
# Reaction 1038
# H_Abstraction estimate: (Average:) [ C/H3/O , OOCH3 ]
reaction( "CH3OH + CH3CO3 <=> CH2OH + CH3CO3H", [2.33600E+004, 2.37, 10827.5])
# Reaction 1039
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , O/H/NonDeO ]
reaction( "CH3O + CH3CO3H <=> CH3OH + CH3CO3", [5.67000E-002, 3.86, 8760])
# Reaction 1040
# H_Abstraction estimate: (Average:) [ O_pri_rad , O/H/NonDeO ]
reaction( "OH + CH3CO3H <=> H2O + CH3CO3", [1.73000E+001, 3.4, -1140])
# Reaction 1041
# H_Abstraction estimate: (Average:) [ H_rad , O/H/NonDeO ]
reaction( "H + CH3CO3H <=> H2 + CH3CO3", [1.06300E+010, 1.11, 8910])
# Reaction 1042
# H_Abstraction estimate: (Average:) [ Ct_rad , O/H/NonDeO ]
reaction( "C2H + CH3CO3H <=> C2H2 + CH3CO3", [1.21000E+012, 0, 0])
# Reaction 1043
# H_Abstraction estimate: (Average:) [ Cd_pri , OOCH3 ] Ea computed using Evans-Polanyi dHrxn(298K)=-8.1 kcal/mol and alpha=0.30.
reaction( "C3H4-A + CH3CO3 <=> C3H3 + CH3CO3H", [2.31200E+007, 1.85, 5065.26])
# Reaction 1044
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , O/H/NonDeO ]
reaction( "C3H5-T + CH3CO3H <=> C3H6 + CH3CO3", [4.37500E-001, 3.59, -4030])
# Reaction 1045
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "HCCO + CH3CO3H <=> CH2CO + CH3CO3", [1.00000E+000, 3.52, -7480])
# Reaction 1046
# H_Abstraction estimate: (Average:) [ Cd_pri , OOCH3 ] Ea computed using Evans-Polanyi dHrxn(298K)=-0.9 kcal/mol and alpha=0.30.
reaction( "C3H3 + CH3CO3 <=> C3H2(1) + CH3CO3H", [1.15600E+007, 1.85, 7225.89])
# Reaction 1047
# H_Abstraction estimate: (Average:) [ C/H3/CO , OOCH3 ]
reaction( "CH3CHO + CH3CO3 <=> CH2CHO + CH3CO3H", [2.33600E+004, 2.37, 10827.5])
# Reaction 1048
# H_Abstraction estimate: (Average:) [ C/H3/Ct , OOCH3 ]
reaction( "C3H4-P + CH3CO3 <=> C3H3 + CH3CO3H", [2.33600E+004, 2.37, 10827.5])
# Reaction 1049
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , O/H/NonDeO ]
reaction( "C2H3O1-2 + CH3CO3H <=> C2H4O1-2 + CH3CO3", [1.48500E+000, 3.39, 1400])
# Reaction 1050
# H_Abstraction estimate: (Average:) [ O/H/NonDeO , OOCH3 ]
reaction( "CH3O2H + CH3CO3 <=> CH3O2 + CH3CO3H", [9.20000E-002, 3.96, 6630])
# Reaction 1051
# R_Recombination estimate: (Average:) [ O_rad/NonDe , H_rad ]
reaction( "CH3CO3 + H <=> CH3CO3H", [1.00000E+013, 0, 0])
# Reaction 1052
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "CH3CO3 + C2H5 <=> CH3CO3H + C2H4", [7.23000E+013, 0, 0])
# Reaction 1053
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Orad ]
reaction( "CH3CO3 + CH3O <=> CH3CO3H + CH2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 1054
# Disproportionation exact: [ O_rad/NonDeO , O_Csrad ]
reaction( "CH3CO3 + CH2OH <=> CH3CO3H + CH2O", [1.21000E+013, 0, 0])
# Reaction 1055
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cdpri_Orad ]
reaction( "CH3CO3 + CH2CHO <=> CH3CO3H + CH2CO", [3.48900E+012, -0.07, 2680.75])
# Reaction 1056
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cdpri_Csrad ]
reaction( "CH3CO3 + C3H5-A <=> CH3CO3H + C3H4-A", [6.03000E+012, 0, 0])
# Reaction 1057
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , C/H2/Nd_Csrad ]
reaction( "CH3CO3 + PC4H9 <=> CH3CO3H + C4H8-1", [4.82000E+013, 0, 0])
# Reaction 1058
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "CH3CO3 + SC4H9 <=> CH3CO3H + C4H8-1", [7.23000E+013, 0, 0])
# Reaction 1059
# Disproportionation exact: [ O_rad/NonDeO , O_Csrad ]
reaction( "CH3CO3 + SC2H4OH <=> CH3CO3H + CH3CHO", [1.21000E+013, 0, 0])
# Reaction 1060
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_COrad ]
reaction( "CH3CO3 + CH3CO <=> CH3CO3H + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 1061
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , C/H2/Nd_Orad ]
reaction( "CH3CO3 + C2H5O <=> CH3CO3H + CH3CHO", [4.82000E+013, 0, 0])
# Reaction 1062
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "CH3CO3 + IC3H7 <=> CH3CO3H + C3H6", [1.44600E+014, 0, 0])
# Reaction 1063
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cdpri_Csrad ]
reaction( "CH3CO3 + C4H71-3 <=> CH3CO3H + C4H612", [6.03000E+012, 0, 0])
# Reaction 1064
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "CH3CO3 + C4H71-3 <=> CH3CO3H + C4H6", [7.23000E+013, 0, 0])
# Reaction 1065
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Cdrad ]
reaction( "CH3CO3 + C3H5-T <=> CH3CO3H + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 1066
# Substitution_O estimate: (Average:) [ O-COOs , Y_1centerbirad ]
reaction( "CH3CO3H + O <=> CH3CO3 + OH", [2.25400E+002, 3.22, 35386.2])
# Reaction 1067
# H_Abstraction estimate: (Average:) [ O/H/NonDeO , CH2_triplet ]
reaction( "CH3CO3H + CH2 <=> CH3CO3 + CH3", [1.44000E+001, 3.1, 6940])
# Reaction 1068
# ReactionLibrary: Dooley
reaction( "C2H5 + O2 <=> C2H5O2", [2.87600E+056, -13.82, 14620])
# Reaction 1069
# ReactionLibrary: Dooley
reaction( "C2H5O2 <=> CH3CHO + OH", [2.52000E+041, -10.2, 43710])
# Reaction 1070
# ReactionLibrary: Dooley
reaction( "C2H5O2 <=> C2H4 + HO2", [1.81500E+038, -8.45, 37890])
# Reaction 1071
# Substitution_O estimate: (Average:) [ O-RRrad , HJ ]
reaction( "C2H5O2 + H <=> C2H5OH + O", [2.25400E+002, 3.22, 35386.2])
# Reaction 1072
# Oa_R_Recombination estimate: (Average:) [ O_rad/NonDe , Oa ]
reaction( "C2H5O + O <=> C2H5O2", [1.00000E+013, 0, 0])
# Reaction 1073
# ReactionLibrary: Dooley
reaction( "C2H5O2 <=> C2H4O1-2 + OH", [4.00000E+043, -10.46, 45580])
# Reaction 1074
# ReactionLibrary: Dooley
reaction( "C2H4 + C2H5O2 <=> C2H4O1-2 + C2H5O", [2.82000E+012, 0, 17110])
# Reaction 1075
# Oa_R_Recombination estimate: (Average:) [ CO_rad/NonDe , Oa ]
reaction( "CH3CO + O <=> CH3CO2", [1.00000E+013, 0, 0])
# Reaction 1076
# Oa_R_Recombination estimate: (Average:) [ O_rad/OneDe , Oa ]
reaction( "CH3CO2 + O <=> CH3CO3", [1.00000E+013, 0, 0])
# Reaction 1077
# ReactionLibrary: Dooley
reaction( "CH3CO3H <=> CH3CO2 + OH", [5.01000E+014, 0, 40150])
# Reaction 1078
# Substitution_O estimate: (Average:) [ O-HOs , Y_1centerbirad ]
reaction( "CH3CO3H + O <=> CH3CO2 + HO2", [2.25400E+002, 3.22, 35386.2])
# Reaction 1079
# Substitution_O exact: [ O-HOs , HJ ]
reaction( "CH3CO3H + H <=> CH3CO2 + H2O", [1.82400E+008, 1.7, 4550.86])
# Reaction 1080
# Substitution_O estimate: (Average:) [ O-HOs , OsJ-H ]
reaction( "CH3CO3H + OH <=> CH3CO2 + H2O2", [6.83300E+000, 3.85, 62341.5])
# Reaction 1081
# Substitution_O estimate: (Average:) [ O-HOs , Y_1centerbirad ]
reaction( "CH3CO3H + CH2 <=> CH3CO2 + CH2OH", [2.25400E+002, 3.22, 35386.2])
# Reaction 1082
# Substitution_O estimate: (Average:) [ O-HOs , CsJ-HHH ]
reaction( "CH3CO3H + CH3 <=> CH3CO2 + CH3OH", [2.76800E+004, 2.54, 9349.63])
# Reaction 1083
# Substitution_O estimate: (Average:) [ O-HOs , CsJ-CsHH ]
reaction( "CH3CO3H + C2H5 <=> CH3CO2 + C2H5OH", [2.76800E+004, 2.54, 9349.63])
# Reaction 1084
# Substitution_O estimate: (Average:) [ OsJ-CO , O-HOs(Cs) ]
reaction( "CH3CO2 + CH3O2H <=> CH3CO3H + CH3O", [6.83300E+000, 3.85, 62341.5])
# Reaction 1085
# ReactionLibrary: Dooley
reaction( "C2H5 + O2 <=> C2H4O2H", [1.81400E+045, -11.5, 14600])
# Reaction 1086
# ReactionLibrary: Dooley
reaction( "C2H4O2H <=> C2H4 + HO2", [3.98000E+034, -7.25, 23250])
# Reaction 1087
# ReactionLibrary: Dooley
reaction( "C2H4O2H <=> CH3CHO + OH", [1.18800E+034, -9.02, 29210])
# Reaction 1088
# Substitution_O exact: [ O-COss , HJ ]
reaction( "C2H4O2H + H <=> PC2H4OH + OH", [3.77600E+008, 1.44, 6941.66])
# Reaction 1089
# ReactionLibrary: Dooley
reaction( "C2H4O2H <=> C2H4O1-2 + OH", [8.84800E+030, -6.08, 20660])
# Reaction 1090
# ReactionLibrary: Dooley
reaction( "C2H4O2H <=> C2H5O2", [1.20300E+036, -8.13, 27020])
# Reaction 1091
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , O/H/OneDe ]
reaction( "PC2H4OH + ethenol <=> C2H5OH + CH2CHO", [2.58100E-003, 4.23, 4433.12])
# Reaction 1092
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , O/H/OneDe ]
reaction( "SC2H4OH + ethenol <=> C2H5OH + CH2CHO", [6.79000E-003, 4.02, 2616.67])
# Reaction 1093
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , O/H/OneDe ]
reaction( "C2H5O + ethenol <=> C2H5OH + CH2CHO", [5.67000E-002, 3.86, 8760])
# Reaction 1094
# Substitution_O estimate: (Average:) [ O-HCs(CsHH) , CdsJ-H ]
reaction( "C2H5OH + C2H3 <=> C2H5 + ethenol", [1.24900E+000, 4.1, 33194.3])
# Reaction 1095
# H_Abstraction estimate: (Average:) [ C_rad/H2/O , O/H/OneDe ]
reaction( "CH2OH + ethenol <=> CH3OH + CH2CHO", [2.58100E-003, 4.23, 4433.12])
# Reaction 1096
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , O/H/OneDe ]
reaction( "CH3O + ethenol <=> CH3OH + CH2CHO", [5.67000E-002, 3.86, 8760])
# Reaction 1097
# Substitution_O exact: [ O-HCs(HHH) , CdsJ-H ]
reaction( "CH3OH + C2H3 <=> CH3 + ethenol", [1.24900E+000, 4.1, 33194.3])
# Reaction 1098
# H_Abstraction estimate: (Average:) [ O_pri_rad , O/H/OneDe ]
reaction( "OH + ethenol <=> H2O + CH2CHO", [1.73000E+001, 3.4, -1140])
# Reaction 1099
# Substitution_O exact: [ O-HCds(H) , HJ ]
reaction( "ethenol + H <=> H2O + C2H3", [2.11500E+005, 2.48, 28748.8])
# Reaction 1100
# H_Abstraction estimate: (Average:) [ C_rad/H2/Ct , O/H/OneDe ]
reaction( "C3H3 + ethenol <=> C3H4-P + CH2CHO", [2.58100E-003, 4.23, 4433.12])
# Reaction 1101
# R_Addition_MultipleBond exact: [ Cd/H2_Cd/H/Nd , H_rad ]
reaction( "ethenol + H <=> SC2H4OH", [2.01000E+013, 0, 2100])
# Reaction 1102
# Disproportionation exact: [ O2_birad , Cmethyl_Csrad ]
reaction( "O2 + SC2H4OH <=> HO2 + ethenol", [4.33800E+013, 0, 15990])
# Reaction 1103
# Disproportionation estimate: (Average:) [ O_atom_triplet , Cmethyl_Csrad ]
reaction( "O + SC2H4OH <=> OH + ethenol", [9.03000E+013, 0, 0])
# Reaction 1104
# Disproportionation exact: [ H_rad , Cmethyl_Csrad ]
reaction( "H + SC2H4OH <=> H2 + ethenol", [1.08300E+013, 0, 0])
# Reaction 1105
# Disproportionation exact: [ O_pri_rad , Cmethyl_Csrad ]
reaction( "OH + SC2H4OH <=> H2O + ethenol", [7.23000E+013, 0, 0])
# Reaction 1106
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "HO2 + SC2H4OH <=> H2O2 + ethenol", [7.23000E+013, 0, 0])
# Reaction 1107
# Disproportionation exact: [ CH2_triplet , Cmethyl_Csrad ]
reaction( "CH2 + SC2H4OH <=> CH3 + ethenol", [9.03000E+013, 0, 0])
# Reaction 1108
# Disproportionation exact: [ C_methyl , Cmethyl_Csrad ]
reaction( "CH3 + SC2H4OH <=> CH4 + ethenol", [6.57000E+014, -0.68, 0])
# Reaction 1109
# Disproportionation exact: [ Ct_rad , Cmethyl_Csrad ]
reaction( "C2H + SC2H4OH <=> C2H2 + ethenol", [1.08300E+013, 0, 0])
# Reaction 1110
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C2H3 + SC2H4OH <=> C2H4 + ethenol", [4.56000E+014, -0.7, 0])
# Reaction 1111
# Disproportionation exact: [ C_rad/H2/Cs , Cmethyl_Csrad ]
reaction( "C2H5 + SC2H4OH <=> C2H6 + ethenol", [6.90000E+013, -0.35, 0])
# Reaction 1112
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H3 + SC2H4OH <=> C3H4-A + ethenol", [4.56000E+014, -0.7, 0])
# Reaction 1113
# Disproportionation estimate: (Average:) [ C_rad/H2/Ct , Cmethyl_Csrad ]
reaction( "C3H3 + SC2H4OH <=> C3H4-P + ethenol", [3.45100E+013, -0.23, -43.33])
# Reaction 1114
# Disproportionation estimate: (Average:) [ CO_pri_rad , Cmethyl_Csrad ]
reaction( "HCO + SC2H4OH <=> CH2O + ethenol", [4.09600E+013, -0.17, 1997.4])
# Reaction 1115
# Disproportionation estimate: (Average:) [ O_rad/NonDeC , Cmethyl_Csrad ]
reaction( "CH3O + SC2H4OH <=> CH3OH + ethenol", [7.23000E+013, 0, 0])
# Reaction 1116
# Disproportionation exact: [ C_rad/H2/O , Cmethyl_Csrad ]
reaction( "CH2OH + SC2H4OH <=> CH3OH + ethenol", [8.67000E+012, 0, 0])
# Reaction 1117
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "HCCO + SC2H4OH <=> CH2CO + ethenol", [4.56000E+014, -0.7, 0])
# Reaction 1118
# Disproportionation estimate: (Average:) [ O_rad/OneDe , Cmethyl_Csrad ]
reaction( "CH2CHO + SC2H4OH <=> ethenol + ethenol", [7.23000E+013, 0, 0])
# Reaction 1119
# Disproportionation estimate: (Average:) [ O_rad/OneDe , O_Csrad ]
reaction( "CH2CHO + SC2H4OH <=> ethenol + CH3CHO", [1.70800E+013, 0, 0])
# Reaction 1120
# Disproportionation exact: [ C_rad/H2/Cd , Cmethyl_Csrad ]
reaction( "C3H5-A + SC2H4OH <=> C3H6 + ethenol", [6.87000E+013, -0.35, -130])
# Reaction 1121
# Disproportionation exact: [ C_rad/H2/Cs , Cmethyl_Csrad ]
reaction( "PC4H9 + SC2H4OH <=> C4H10 + ethenol", [6.90000E+013, -0.35, 0])
# Reaction 1122
# Disproportionation exact: [ C_rad/H/NonDeC , Cmethyl_Csrad ]
reaction( "SC4H9 + SC2H4OH <=> C4H10 + ethenol", [6.33000E+014, -0.7, 0])
# Reaction 1123
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , Cmethyl_Csrad ]
reaction( "SC2H4OH + SC2H4OH <=> C2H5OH + ethenol", [6.33000E+014, -0.7, 0])
# Reaction 1124
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , Cmethyl_Csrad ]
reaction( "C2H3O1-2 + SC2H4OH <=> C2H4O1-2 + ethenol", [6.33000E+014, -0.7, 0])
# Reaction 1125
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "CH3O2 + SC2H4OH <=> CH3O2H + ethenol", [7.23000E+013, 0, 0])
# Reaction 1126
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H2(1) + SC2H4OH <=> C3H3 + ethenol", [9.12000E+014, -0.7, 0])
# Reaction 1127
# R_Addition_MultipleBond exact: [ Cd/H/Nd_Cd/H2 , H_rad ]
reaction( "ethenol + H <=> PC2H4OH", [1.18000E+013, 0, 3800])
# Reaction 1128
# Disproportionation exact: [ O2_birad , C/H2/Nd_Csrad ]
reaction( "O2 + PC2H4OH <=> HO2 + ethenol", [1.83300E+013, 0, 14850])
# Reaction 1129
# Disproportionation estimate: (Average:) [ O_atom_triplet , C/H2/Nd_Csrad ]
reaction( "O + PC2H4OH <=> OH + ethenol", [3.62000E+012, 0, 0])
# Reaction 1130
# Disproportionation exact: [ H_rad , C/H2/Nd_Csrad ]
reaction( "H + PC2H4OH <=> H2 + ethenol", [3.62000E+012, 0, 0])
# Reaction 1131
# Disproportionation exact: [ O_pri_rad , C/H2/Nd_Csrad ]
reaction( "OH + PC2H4OH <=> H2O + ethenol", [4.82000E+013, 0, 0])
# Reaction 1132
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , C/H2/Nd_Csrad ]
reaction( "HO2 + PC2H4OH <=> H2O2 + ethenol", [4.82000E+013, 0, 0])
# Reaction 1133
# Disproportionation exact: [ CH2_triplet , C/H2/Nd_Csrad ]
reaction( "CH2 + PC2H4OH <=> CH3 + ethenol", [3.62000E+012, 0, 0])
# Reaction 1134
# Disproportionation exact: [ C_methyl , C/H2/Nd_Csrad ]
reaction( "CH3 + PC2H4OH <=> CH4 + ethenol", [2.30000E+013, -0.32, 0])
# Reaction 1135
# Disproportionation exact: [ Ct_rad , C/H2/Nd_Csrad ]
reaction( "C2H + PC2H4OH <=> C2H2 + ethenol", [1.20600E+013, 0, 0])
# Reaction 1136
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "C2H3 + PC2H4OH <=> C2H4 + ethenol", [2.42000E+012, 0, 0])
# Reaction 1137
# Disproportionation exact: [ C_rad/H2/Cs , C/H2/Nd_Csrad ]
reaction( "C2H5 + PC2H4OH <=> C2H6 + ethenol", [2.90000E+012, 0, 0])
# Reaction 1138
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "C3H3 + PC2H4OH <=> C3H4-A + ethenol", [2.42000E+012, 0, 0])
# Reaction 1139
# Disproportionation estimate: (Average:) [ C_rad/H2/Ct , C/H2/Nd_Csrad ]
reaction( "C3H3 + PC2H4OH <=> C3H4-P + ethenol", [2.00900E+012, 0, -43.33])
# Reaction 1140
# Disproportionation estimate: (Average:) [ CO_pri_rad , C/H2/Nd_Csrad ]
reaction( "HCO + PC2H4OH <=> CH2O + ethenol", [4.38000E+012, 0.04, 2496.94])
# Reaction 1141
# Disproportionation estimate: (Average:) [ O_rad/NonDeC , C/H2/Nd_Csrad ]
reaction( "CH3O + PC2H4OH <=> CH3OH + ethenol", [4.82000E+013, 0, 0])
# Reaction 1142
# Disproportionation exact: [ C_rad/H2/O , C/H2/Nd_Csrad ]
reaction( "CH2OH + PC2H4OH <=> CH3OH + ethenol", [9.64000E+011, 0, 0])
# Reaction 1143
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "HCCO + PC2H4OH <=> CH2CO + ethenol", [2.42000E+012, 0, 0])
# Reaction 1144
# Disproportionation estimate: (Average:) [ O_rad/OneDe , C/H2/Nd_Csrad ]
reaction( "CH2CHO + PC2H4OH <=> ethenol + ethenol", [4.82000E+013, 0, 0])
# Reaction 1145
# Disproportionation estimate: (Average:) [ C_rad/H2/CO , C/H2/Nd_Csrad ]
reaction( "CH2CHO + PC2H4OH <=> CH3CHO + ethenol", [2.00900E+012, 0, -43.33])
# Reaction 1146
# Disproportionation exact: [ C_rad/H2/Cd , C/H2/Nd_Csrad ]
reaction( "C3H5-A + PC2H4OH <=> C3H6 + ethenol", [2.90000E+012, 0, -130])
# Reaction 1147
# Disproportionation exact: [ C_rad/H2/Cs , C/H2/Nd_Csrad ]
reaction( "PC4H9 + PC2H4OH <=> C4H10 + ethenol", [2.90000E+012, 0, 0])
# Reaction 1148
# Disproportionation exact: [ C_rad/H/NonDeC , C/H2/Nd_Csrad ]
reaction( "SC4H9 + PC2H4OH <=> C4H10 + ethenol", [1.02600E+014, -0.35, 0])
# Reaction 1149
# Disproportionation exact: [ C_rad/H2/Cs , Cmethyl_Csrad ]
reaction( "PC2H4OH + SC2H4OH <=> C2H5OH + ethenol", [6.90000E+013, -0.35, 0])
# Reaction 1150
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , C/H2/Nd_Csrad ]
reaction( "C2H3O1-2 + PC2H4OH <=> C2H4O1-2 + ethenol", [2.63000E+004, 2, 570])
# Reaction 1151
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , C/H2/Nd_Csrad ]
reaction( "CH3O2 + PC2H4OH <=> CH3O2H + ethenol", [4.82000E+013, 0, 0])
# Reaction 1152
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "C3H2(1) + PC2H4OH <=> C3H3 + ethenol", [4.84000E+012, 0, 0])
# Reaction 1153
# Disproportionation exact: [ C_rad/H2/Cs , C/H2/Nd_Csrad ]
reaction( "PC2H4OH + PC2H4OH <=> C2H5OH + ethenol", [2.90000E+012, 0, 0])
# Reaction 1154
# Disproportionation estimate: (Average:) [ O_rad/OneDe , Cmethyl_COrad ]
reaction( "CH2CHO + CH3CO <=> ethenol + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 1155
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , Cmethyl_Csrad ]
reaction( "CH3CO + SC2H4OH <=> CH3CHO + ethenol", [4.09600E+013, -0.17, 1997.4])
# Reaction 1156
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , C/H2/Nd_Csrad ]
reaction( "CH3CO + PC2H4OH <=> CH3CHO + ethenol", [4.38000E+012, 0.04, 2496.94])
# Reaction 1157
# Disproportionation estimate: (Average:) [ O_rad/OneDe , C/H2/Nd_Orad ]
reaction( "CH2CHO + C2H5O <=> ethenol + CH3CHO", [4.82000E+013, 0, 0])
# Reaction 1158
# Disproportionation estimate: (Average:) [ O_rad/NonDeC , Cmethyl_Csrad ]
reaction( "C2H5O + SC2H4OH <=> C2H5OH + ethenol", [7.23000E+013, 0, 0])
# Reaction 1159
# Disproportionation estimate: (Average:) [ O_rad/NonDeC , C/H2/Nd_Csrad ]
reaction( "C2H5O + PC2H4OH <=> C2H5OH + ethenol", [4.82000E+013, 0, 0])
# Reaction 1160
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , O/H/OneDe ]
reaction( "C2H3O1-2 + ethenol <=> C2H4O1-2 + CH2CHO", [6.79000E-003, 4.02, 2616.67])
# Reaction 1161
# Disproportionation estimate: (Average:) [ O_rad/OneDe , Cmethyl_Csrad ]
reaction( "CH2CHO + IC3H7 <=> ethenol + C3H6", [1.44600E+014, 0, 0])
# Reaction 1162
# HO2_Elimination_from_PeroxyRadical exact: [ R2OO_2H_HNd ]
reaction( "C2H5O3J <=> ethenol + HO2", [2.93700E+009, 1.17, 30100])
# Reaction 1163
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , O_rad/OneDe ]
reaction( "C4H8-1 + CH2CHO <=> C4H71-3 + ethenol", [2.37900E+008, 1.08, 10393])
# Reaction 1164
# Disproportionation estimate: (Average:) [ O_rad/OneDe , Cdpri_Csrad ]
reaction( "CH2CHO + C4H71-3 <=> ethenol + C4H612", [6.03000E+012, 0, 0])
# Reaction 1165
# Disproportionation estimate: (Average:) [ O_rad/OneDe , Cmethyl_Csrad ]
reaction( "CH2CHO + C4H71-3 <=> ethenol + C4H6", [7.23000E+013, 0, 0])
# Reaction 1166
# Disproportionation estimate: (Average:) [ C_rad/H/OneDeC , Cmethyl_Csrad ]
reaction( "C4H71-3 + SC2H4OH <=> C4H8-1 + ethenol", [6.33000E+014, -0.7, 0])
# Reaction 1167
# Disproportionation estimate: (Average:) [ C_rad/H/OneDeC , C/H2/Nd_Csrad ]
reaction( "C4H71-3 + PC2H4OH <=> C4H8-1 + ethenol", [2.63000E+004, 2, 570])
# Reaction 1168
# Disproportionation estimate: (Average:) [ O_rad/OneDe , Cmethyl_Cdrad ]
reaction( "CH2CHO + C3H5-T <=> ethenol + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 1169
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , Cmethyl_Csrad ]
reaction( "C3H5-T + SC2H4OH <=> C3H6 + ethenol", [4.56000E+014, -0.7, 0])
# Reaction 1170
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , C/H2/Nd_Csrad ]
reaction( "C3H5-T + PC2H4OH <=> C3H6 + ethenol", [2.42000E+012, 0, 0])
# Reaction 1171
# H_Abstraction exact: [ O/H/NonDeO , O_rad/OneDe ]
reaction( "CH3O2H + CH2CHO <=> CH3O2 + ethenol", [3.49500E-002, 3.75, 10890])
# Reaction 1172
# Substitution_O estimate: (Average:) [ O-HOs(Cs) , CdsJ-H ]
reaction( "CH3O2H + C2H3 <=> CH3O + ethenol", [1.01700E+000, 3.66, 29958.7])
# Reaction 1173
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cmethyl_Csrad ]
reaction( "CH3CO3 + SC2H4OH <=> CH3CO3H + ethenol", [7.23000E+013, 0, 0])
# Reaction 1174
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , C/H2/Nd_Csrad ]
reaction( "CH3CO3 + PC2H4OH <=> CH3CO3H + ethenol", [4.82000E+013, 0, 0])
# Reaction 1175
# H_Abstraction estimate: (Average:) [ OOCH3 , O/H/OneDe ]
reaction( "CH3CO3 + ethenol <=> CH3CO3H + CH2CHO", [5.67000E-002, 3.86, 8760])
# Reaction 1176
# Substitution_O estimate: (Average:) [ O-HOs , CdsJ-H ]
reaction( "CH3CO3H + C2H3 <=> CH3CO2 + ethenol", [1.01700E+000, 3.66, 29958.7])
# Reaction 1177
# H_Abstraction estimate: (Average:) [ Orad_O_H , O_rad/OneDe ]
reaction( "HO2 + CH2CHO <=> ethenol + O2", [1.75000E+010, 0, -3275])
# Reaction 1178
# H_Abstraction estimate: (Average:) [ O/H/OneDe , O_atom_triplet ]
reaction( "ethenol + O <=> OH + CH2CHO", [1.00000E+013, 0, 4690])
# Reaction 1179
# H_Abstraction exact: [ O/H/OneDe , H_rad ]
reaction( "ethenol + H <=> H2 + CH2CHO", [1.30000E+011, 0.82, 7750])
# Reaction 1180
# H_Abstraction estimate: (Average:) [ O/H/OneDe , O_rad/NonDeO ]
reaction( "ethenol + HO2 <=> H2O2 + CH2CHO", [5.67000E-002, 3.86, 8760])
# Reaction 1181
# H_Abstraction estimate: (Average:) [ O/H/OneDe , CH2_triplet ]
reaction( "ethenol + CH2 <=> CH3 + CH2CHO", [1.44000E+001, 3.1, 6940])
# Reaction 1182
# H_Abstraction exact: [ O/H/OneDe , C_methyl ]
reaction( "ethenol + CH3 <=> CH4 + CH2CHO", [9.07000E+004, 2.04, 10850])
# Reaction 1183
# H_Abstraction estimate: (Average:) [ O/H/OneDe , Ct_rad ]
reaction( "ethenol + C2H <=> C2H2 + CH2CHO", [1.21000E+012, 0, 0])
# Reaction 1184
# H_Abstraction estimate: (Average:) [ O/H/OneDe , InChI=1/C2H3/c1-2/h1H,2H2 ]
reaction( "ethenol + C2H3 <=> C2H4 + CH2CHO", [1.00000E+000, 3.52, -7480])
# Reaction 1185
# H_Abstraction estimate: (Average:) [ O/H/OneDe , InChI=1/C2H5/c1-2/h1H2,2H3 ]
reaction( "ethenol + C2H5 <=> C2H6 + CH2CHO", [2.58100E-003, 4.23, 4433.12])
# Reaction 1186
# H_Abstraction estimate: (Average:) [ O/H/OneDe , Cd_pri_rad ]
reaction( "ethenol + C3H3 <=> C3H4-A + CH2CHO", [1.00000E+000, 3.52, -7480])
# Reaction 1187
# H_Abstraction estimate: (Average:) [ O/H/OneDe , CO_pri_rad ]
reaction( "ethenol + HCO <=> CH2O + CH2CHO", [3.36000E+002, 2.9, 13285])
# Reaction 1188
# H_Abstraction estimate: (Average:) [ O/H/OneDe , Cd_pri_rad ]
reaction( "ethenol + HCCO <=> CH2CO + CH2CHO", [1.00000E+000, 3.52, -7480])
# Reaction 1189
# H_Abstraction estimate: (Average:) [ O/H/OneDe , C_rad/H2/CO ]
reaction( "ethenol + CH2CHO <=> CH3CHO + CH2CHO", [2.58100E-003, 4.23, 4433.12])
# Reaction 1190
# H_Abstraction estimate: (Average:) [ O/H/OneDe , InChI=1/C3H5/c1-3-2/h3H,1-2H2 ]
reaction( "ethenol + C3H5-A <=> C3H6 + CH2CHO", [2.58100E-003, 4.23, 4433.12])
# Reaction 1191
# H_Abstraction estimate: (Average:) [ O/H/OneDe , C_rad/H2/Cs ]
reaction( "ethenol + PC4H9 <=> C4H10 + CH2CHO", [2.58100E-003, 4.23, 4433.12])
# Reaction 1192
# H_Abstraction estimate: (Average:) [ O/H/OneDe , C_rad/H/NonDeC ]
reaction( "ethenol + SC4H9 <=> C4H10 + CH2CHO", [6.79000E-003, 4.02, 2616.67])
# Reaction 1193
# H_Abstraction estimate: (Average:) [ O/H/OneDe , Cd_pri_rad ]
reaction( "ethenol + C3H2(1) <=> C3H3 + CH2CHO", [2.00000E+000, 3.52, -7480])
# Reaction 1194
# H_Abstraction estimate: (Average:) [ O/H/OneDe , CO_rad/NonDe ]
reaction( "ethenol + CH3CO <=> CH3CHO + CH2CHO", [9.56900E-004, 4.45, 540])
# Reaction 1195
# H_Abstraction estimate: (Average:) [ O/H/OneDe , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "ethenol + C3H5-T <=> C3H6 + CH2CHO", [4.37500E-001, 3.59, -4030])
# Reaction 1196
# R_Recombination estimate: (Average:) [ H_rad , O_rad/OneDe ]
reaction( "H + CH2CHO <=> ethenol", [1.00000E+013, 0, 0])
# Reaction 1197
# R_Recombination estimate: (Average:) [ O_pri_rad , Cd_pri_rad ]
reaction( "OH + C2H3 <=> ethenol", [1.00000E+013, 0, 0])
# Reaction 1198
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , O_rad/OneDe ]
reaction( "C2H5 + CH2CHO <=> C2H4 + ethenol", [2.41000E+013, 0, 0])
# Reaction 1199
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , O_rad/OneDe ]
reaction( "C3H5-A + CH2CHO <=> C3H4-A + ethenol", [6.03000E+012, 0, 0])
# Reaction 1200
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , O_rad/OneDe ]
reaction( "CH3O + CH2CHO <=> CH2O + ethenol", [1.36500E+013, -0.17, 1997.4])
# Reaction 1201
# Disproportionation estimate: (Average:) [ O_Csrad , O_rad/OneDe ]
reaction( "CH2OH + CH2CHO <=> CH2O + ethenol", [1.70800E+013, 0, 0])
# Reaction 1202
# Disproportionation estimate: (Average:) [ COpri_Csrad , O_rad/OneDe ]
reaction( "CH2CHO + CH2CHO <=> CH2CO + ethenol", [5.65500E+012, -0.03, 877.67])
# Reaction 1203
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , O_rad/OneDe ]
reaction( "SC4H9 + CH2CHO <=> C4H8-1 + ethenol", [2.41000E+013, 0, 0])
# Reaction 1204
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_rad/OneDe ]
reaction( "PC4H9 + CH2CHO <=> C4H8-1 + ethenol", [2.41000E+013, 0, 0])
# Reaction 1205
# Substitution_O estimate: (Average:) [ O-RRrad , CdsJ-H ]
reaction( "HO2 + C2H3 <=> ethenol + O", [2.25400E+002, 3.22, 35386.2])
# Reaction 1206
# Substitution_O estimate: (Average:) [ O-HOs(H) , CdsJ-H ]
reaction( "H2O2 + C2H3 <=> ethenol + OH", [1.01700E+000, 3.66, 29958.7])
# Reaction 1207
# Substitution_O estimate: (Average:) [ O-RRrad , CdsJ-H ]
reaction( "CH2OH + C2H3 <=> ethenol + CH2", [2.25400E+002, 3.22, 35386.2])
# Reaction 1208
# ReactionLibrary: Dooley
reaction( "C4H5-I + H <=> C3H3 + CH3", [2.00000E+013, 0, 2000])
# Reaction 1209
# ReactionLibrary: Dooley
reaction( "C4H5-I + HO2 <=> C2H3 + CH2CO + OH", [6.60000E+012, 0, 0])
# Reaction 1210
# ReactionLibrary: Dooley
reaction( "C4H5-I + O2 <=> CH2CO + CH2CHO", [2.16000E+010, 0, 2500])
# Reaction 1211
# ReactionLibrary: Dooley
reaction( "C4H612 <=> C4H5-I + H", [4.20000E+015, 0, 92600])
# Reaction 1212
# ReactionLibrary: Dooley
reaction( "C4H612 + H <=> C4H5-I + H2", [1.70000E+005, 2.5, 2490])
# Reaction 1213
# ReactionLibrary: Dooley
reaction( "C4H612 + CH3 <=> C4H5-I + CH4", [7.00000E+013, 0, 18500])
# Reaction 1214
# ReactionLibrary: Dooley
reaction( "C4H612 + O <=> C4H5-I + OH", [1.80000E+011, 0.7, 5880])
# Reaction 1215
# ReactionLibrary: Dooley
reaction( "C4H612 + OH <=> C4H5-I + H2O", [3.10000E+006, 2, -298])
# Reaction 1216
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , Orad_O_H ] Ea computed using Evans-Polanyi dHrxn(298K)=-40.7 kcal/mol and alpha=0.01.
reaction( "C4H5-I + HO2 <=> C4H612 + O2", [2.89300E+006, 1.86, 12530.2])
# Reaction 1217
# H_Abstraction exact: [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , H2O2 ]
reaction( "C4H5-I + H2O2 <=> C4H612 + HO2", [3.51000E-002, 4.22, 9860])
# Reaction 1218
# H_Abstraction estimate: (Average:) [ C/H3/Cd , CH2_triplet ]
reaction( "C4H612 + CH2 <=> C4H5-I + CH3", [2.72100E+006, 1.73, 6190])
# Reaction 1219
# H_Abstraction estimate: (Average:) [ C/H3/Cd , Ct_rad ]
reaction( "C4H612 + C2H <=> C4H5-I + C2H2", [1.80600E+012, 0, 0])
# Reaction 1220
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C2H3/c1-2/h1H,2H2 ]
reaction( "C4H612 + C2H3 <=> C4H5-I + C2H4", [2.31900E+013, 0, 7500])
# Reaction 1221
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C2H5/c1-2/h1H2,2H3 ]
reaction( "C4H612 + C2H5 <=> C4H5-I + C2H6", [1.68000E+012, 0, 12400])
# Reaction 1222
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "C4H612 + C3H3 <=> C4H5-I + C3H4-A", [2.31900E+013, 0, 7500])
# Reaction 1223
# H_Abstraction exact: [ C/H3/Cd , C_rad/H2/Ct ]
reaction( "C4H612 + C3H3 <=> C4H5-I + C3H4-P", [2.27400E+013, 0, 18200])
# Reaction 1224
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , CO_pri ]
reaction( "C4H5-I + CH2O <=> C4H612 + HCO", [6.13000E-002, 3.95, 12220])
# Reaction 1225
# H_Abstraction exact: [ C/H3/Cd , O_rad/NonDeC ]
reaction( "C4H612 + CH3O <=> C4H5-I + CH3OH", [7.90200E-001, 3.82, 1630])
# Reaction 1226
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H2/O ]
reaction( "C4H612 + CH2OH <=> C4H5-I + CH3OH", [7.07900E+001, 3.14, 13824.6])
# Reaction 1227
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "C4H612 + HCCO <=> C4H5-I + CH2CO", [2.31900E+013, 0, 7500])
# Reaction 1228
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , O/H/OneDe ]
reaction( "C4H5-I + ethenol <=> C4H612 + CH2CHO", [2.58100E-003, 4.23, 4433.12])
# Reaction 1229
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H2/CO ]
reaction( "C4H612 + CH2CHO <=> C4H5-I + CH3CHO", [7.07900E+001, 3.14, 13824.6])
# Reaction 1230
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 ]
reaction( "C4H5-I + C3H6 <=> C4H612 + C3H5-A", [1.73400E+013, 0, 21400])
# Reaction 1231
# H_Abstraction exact: [ C/H3/Cd , C_rad/H2/Cs ]
reaction( "C4H612 + PC4H9 <=> C4H5-I + C4H10", [1.68000E+012, 0, 12400])
# Reaction 1232
# H_Abstraction exact: [ C/H3/Cd , C_rad/H/NonDeC ]
reaction( "C4H612 + SC4H9 <=> C4H5-I + C4H10", [8.61000E+011, 0, 12300])
# Reaction 1233
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H/CsO ]
reaction( "C4H612 + SC2H4OH <=> C4H5-I + C2H5OH", [1.17200E-005, 5.02, 3650])
# Reaction 1234
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H/CsO ]
reaction( "C4H612 + C2H3O1-2 <=> C4H5-I + C2H4O1-2", [1.17200E-005, 5.02, 3650])
# Reaction 1235
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , O/H/NonDeO ]
reaction( "C4H5-I + CH3O2H <=> C4H612 + CH3O2", [1.75500E-002, 4.22, 9860])
# Reaction 1236
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "C4H612 + C3H2(1) <=> C4H5-I + C3H3", [4.63800E+013, 0, 7500])
# Reaction 1237
# H_Abstraction exact: [ C/H3/Cd , C_rad/H2/Cs ]
reaction( "C4H612 + PC2H4OH <=> C4H5-I + C2H5OH", [1.68000E+012, 0, 12400])
# Reaction 1238
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , CO/H/NonDe ]
reaction( "C4H5-I + CH3CHO <=> C4H612 + CH3CO", [3.80000E+011, 0, 7210])
# Reaction 1239
# H_Abstraction exact: [ C/H3/Cd , O_rad/NonDeC ]
reaction( "C4H612 + C2H5O <=> C4H5-I + C2H5OH", [7.90200E-001, 3.82, 1630])
# Reaction 1240
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "C2H5 + C4H5-I <=> C2H4 + C4H612", [6.87000E+013, -0.35, -130])
# Reaction 1241
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , C_rad/H2/Cd ]
reaction( "C3H5-T + C4H5-I <=> C3H4-A + C4H612", [4.09600E+013, -0.17, 1997.4])
# Reaction 1242
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cd ]
reaction( "C3H5-A + C4H5-I <=> C3H4-A + C4H612", [8.43000E+010, 0, -260])
# Reaction 1243
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "IC3H7 + C4H5-I <=> C3H6 + C4H612", [1.37400E+014, -0.35, -130])
# Reaction 1244
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , C_rad/H2/Cd ]
reaction( "CH3O + C4H5-I <=> CH2O + C4H612", [4.09600E+013, -0.17, 1997.4])
# Reaction 1245
# Disproportionation exact: [ O_Csrad , C_rad/H2/Cd ]
reaction( "CH2OH + C4H5-I <=> CH2O + C4H612", [1.81000E+013, 0, 0])
# Reaction 1246
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , C_rad/H2/Cd ]
reaction( "CH3CO + C4H5-I <=> CH2CO + C4H612", [4.09600E+013, -0.17, 1997.4])
# Reaction 1247
# Disproportionation estimate: (Average:) [ COpri_Csrad , C_rad/H2/Cd ]
reaction( "CH2CHO + C4H5-I <=> CH2CO + C4H612", [5.65500E+012, -0.03, 877.67])
# Reaction 1248
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , C_rad/H2/Cd ]
reaction( "C2H5O + C4H5-I <=> CH3CHO + C4H612", [1.51400E+011, 0.23, 131.67])
# Reaction 1249
# Disproportionation exact: [ O_Csrad , C_rad/H2/Cd ]
reaction( "SC2H4OH + C4H5-I <=> CH3CHO + C4H612", [1.81000E+013, 0, 0])
# Reaction 1250
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cd ]
reaction( "C4H71-3 + C4H5-I <=> C4H612 + C4H612", [8.43000E+010, 0, -260])
# Reaction 1251
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "SC4H9 + C4H5-I <=> C4H8-1 + C4H612", [6.87000E+013, -0.35, -130])
# Reaction 1252
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "PC4H9 + C4H5-I <=> C4H8-1 + C4H612", [2.90000E+012, 0, -130])
# Reaction 1253
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 ]
reaction( "C4H5-I + C4H8-1 <=> C4H612 + C4H71-3", [4.78100E-002, 4.07, 10198.3])
# Reaction 1254
# ReactionLibrary: Dooley
reaction( "C4H6 <=> C4H5-I + H", [5.70000E+036, -6.27, 112353])
# Reaction 1255
# ReactionLibrary: Dooley
reaction( "C4H6 + H <=> C4H5-I + H2", [6.65000E+005, 2.53, 9240])
# Reaction 1256
# ReactionLibrary: Dooley
reaction( "C4H6 + O <=> C4H5-I + OH", [7.50000E+006, 1.9, 3740])
# Reaction 1257
# ReactionLibrary: Dooley
reaction( "C4H6 + OH <=> C4H5-I + H2O", [3.10000E+006, 2, 430])
# Reaction 1258
# ReactionLibrary: Dooley
reaction( "C4H6 + CH3 <=> C4H5-I + CH4", [1.00000E+014, 0, 19800])
# Reaction 1259
# ReactionLibrary: Dooley
reaction( "C4H6 + C2H3 <=> C4H5-I + C2H4", [2.50000E+013, 0, 19800])
# Reaction 1260
# ReactionLibrary: Dooley
reaction( "C4H6 + C3H3 <=> C4H5-I + C3H4-A", [5.00000E+012, 0, 19500])
# Reaction 1261
# ReactionLibrary: Dooley
reaction( "C4H6 + C3H5-A <=> C4H5-I + C3H6", [5.00000E+012, 0, 19500])
# Reaction 1262
# ReactionLibrary: Dooley
reaction( "C4H5-I + HCO <=> C4H6 + CO", [5.00000E+012, 0, 0])
# Reaction 1263
# ReactionLibrary: Dooley
reaction( "C4H5-I + HO2 <=> C4H6 + O2", [6.00000E+011, 0, 0])
# Reaction 1264
# ReactionLibrary: Dooley
reaction( "C4H5-I + H2O2 <=> C4H6 + HO2", [1.21000E+010, 0, -596])
# Reaction 1265
# H_Abstraction estimate: (Average:) [ Cd/H/Cd , CH2_triplet ]
reaction( "C4H6 + CH2 <=> C4H5-I + CH3", [6.70400E+007, 1.4, 4923.48])
# Reaction 1266
# H_Abstraction estimate: (Average:) [ Cd/H/Cd , Ct_rad ]
reaction( "C4H6 + C2H <=> C4H5-I + C2H2", [2.42000E+012, 0, 0])
# Reaction 1267
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , InChI=1/C2H6/c1-2/h1-2H3 ]
reaction( "C4H5-I + C2H6 <=> C4H6 + C2H5", [2.38100E+001, 3.46, 5350])
# Reaction 1268
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , C/H3/Ct ]
reaction( "C4H5-I + C3H4-P <=> C4H6 + C3H3", [1.19100E+001, 3.46, 5350])
# Reaction 1269
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , CO_pri ]
reaction( "C4H5-I + CH2O <=> C4H6 + HCO", [5.42000E+003, 2.81, 5860])
# Reaction 1270
# H_Abstraction estimate: (Average:) [ Cd/H/Cd , O_rad/NonDeC ] Ea computed using Evans-Polanyi dHrxn(298K)=-2.2 kcal/mol and alpha=0.30.
reaction( "C4H6 + CH3O <=> C4H5-I + CH3OH", [1.15600E+007, 1.85, 6836.54])
# Reaction 1271
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , C/H3/O ]
reaction( "C4H5-I + CH3OH <=> C4H6 + CH2OH", [1.19100E+001, 3.46, 5350])
# Reaction 1272
# H_Abstraction estimate: (Average:) [ Cd/H/Cd , Cd_pri_rad ]
reaction( "C4H6 + HCCO <=> C4H5-I + CH2CO", [8.91900E+006, 1.88, 11155.6])
# Reaction 1273
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , O/H/OneDe ]
reaction( "C4H5-I + ethenol <=> C4H6 + CH2CHO", [4.37500E-001, 3.59, -4030])
# Reaction 1274
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , C/H3/CO ]
reaction( "C4H5-I + CH3CHO <=> C4H6 + CH2CHO", [1.19100E+001, 3.46, 5350])
# Reaction 1275
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , C/H3/Cs ]
reaction( "C4H5-I + C4H10 <=> C4H6 + PC4H9", [2.38100E+001, 3.46, 5350])
# Reaction 1276
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , C/H2/NonDeC ]
reaction( "C4H5-I + C4H10 <=> C4H6 + SC4H9", [6.45600E-002, 4.22, 2491.9])
# Reaction 1277
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , C/H2/CsO ]
reaction( "C4H5-I + C2H5OH <=> C4H6 + SC2H4OH", [3.22800E-002, 4.22, 2491.9])
# Reaction 1278
# H_Abstraction estimate: (Average:) [ Cd/H/Cd , C_rad/H/CsO ]
reaction( "C4H6 + C2H3O1-2 <=> C4H5-I + C2H4O1-2", [6.91300E-002, 4.24, 19175.6])
# Reaction 1279
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , O/H/NonDeO ]
reaction( "C4H5-I + CH3O2H <=> C4H6 + CH3O2", [4.37500E-001, 3.59, -4030])
# Reaction 1280
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , Cd_pri ]
reaction( "C4H5-I + C3H3 <=> C4H6 + C3H2(1)", [2.60000E+013, 0, 20600])
# Reaction 1281
# H_Abstraction estimate: (Average:) [ Cd/H/Cd , C_rad/H2/Cs ]
reaction( "C4H6 + PC2H4OH <=> C4H5-I + C2H5OH", [3.92700E-002, 4.24, 14950])
# Reaction 1282
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , CO/H/NonDe ]
reaction( "C4H5-I + CH3CHO <=> C4H6 + CH3CO", [2.71000E+003, 2.81, 5860])
# Reaction 1283
# H_Abstraction estimate: (Average:) [ Cd/H/Cd , O_rad/NonDeC ] Ea computed using Evans-Polanyi dHrxn(298K)=-3.6 kcal/mol and alpha=0.30.
reaction( "C4H6 + C2H5O <=> C4H5-I + C2H5OH", [1.15600E+007, 1.85, 6402.89])
# Reaction 1284
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 ]
reaction( "C4H5-I + C4H8-1 <=> C4H6 + C4H71-3", [4.45800E-003, 4.24, 3600])
# Reaction 1285
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , Cd_rad/OneDe ]
reaction( "C2H5 + C4H5-I <=> C2H4 + C4H6", [4.56000E+014, -0.7, 0])
# Reaction 1286
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , Cd_rad/OneDe ]
reaction( "C3H5-T + C4H5-I <=> C3H4-A + C4H6", [4.09600E+013, -0.17, 1997.4])
# Reaction 1287
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , Cd_rad/OneDe ]
reaction( "C3H5-A + C4H5-I <=> C3H4-A + C4H6", [2.41000E+012, 0, 0])
# Reaction 1288
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , Cd_rad/OneDe ]
reaction( "IC3H7 + C4H5-I <=> C3H6 + C4H6", [9.12000E+014, -0.7, 0])
# Reaction 1289
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , Cd_rad/OneDe ]
reaction( "CH3O + C4H5-I <=> CH2O + C4H6", [4.09600E+013, -0.17, 1997.4])
# Reaction 1290
# Disproportionation estimate: (Average:) [ O_Csrad , Cd_rad/OneDe ]
reaction( "CH2OH + C4H5-I <=> CH2O + C4H6", [3.01000E+013, 0, 0])
# Reaction 1291
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , Cd_rad/OneDe ]
reaction( "CH3CO + C4H5-I <=> CH2CO + C4H6", [4.09600E+013, -0.17, 1997.4])
# Reaction 1292
# Disproportionation estimate: (Average:) [ COpri_Csrad , Cd_rad/OneDe ]
reaction( "CH2CHO + C4H5-I <=> CH2CO + C4H6", [5.65500E+012, -0.03, 877.67])
# Reaction 1293
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , Cd_rad/OneDe ]
reaction( "C2H5O + C4H5-I <=> CH3CHO + C4H6", [2.42000E+012, 0, 0])
# Reaction 1294
# Disproportionation estimate: (Average:) [ O_Csrad , Cd_rad/OneDe ]
reaction( "SC2H4OH + C4H5-I <=> CH3CHO + C4H6", [3.01000E+013, 0, 0])
# Reaction 1295
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "C4H71-3 + C4H5-I <=> C4H6 + C4H612", [2.29000E+013, -0.35, -130])
# Reaction 1296
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , Cd_rad/OneDe ]
reaction( "SC4H9 + C4H5-I <=> C4H8-1 + C4H6", [4.56000E+014, -0.7, 0])
# Reaction 1297
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , Cd_rad/OneDe ]
reaction( "PC4H9 + C4H5-I <=> C4H8-1 + C4H6", [2.42000E+012, 0, 0])
# Reaction 1298
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , Cd_rad/OneDe ]
reaction( "C4H71-3 + C4H5-I <=> C4H6 + C4H6", [4.56000E+014, -0.7, 0])
# Reaction 1299
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "C4H612 + C3H5-T <=> C4H5-I + C3H6", [1.65600E+013, 0, 7500])
# Reaction 1300
# H_Abstraction estimate: (Average:) [ Cd/H/Cd , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "C4H6 + C3H5-T <=> C4H5-I + C3H6", [3.85300E-002, 4.24, 6033.33])
# Reaction 1301
# H_Abstraction estimate: (Average:) [ C/H3/Cd , OOCH3 ]
reaction( "C4H612 + CH3CO3 <=> C4H5-I + CH3CO3H", [1.73500E-003, 4.65, 9780])
# Reaction 1302
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , O/H/NonDeO ]
reaction( "C4H5-I + CH3CO3H <=> C4H6 + CH3CO3", [4.37500E-001, 3.59, -4030])
# Reaction 1303
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "SC2H4OH + C4H5-I <=> ethenol + C4H612", [6.87000E+013, -0.35, -130])
# Reaction 1304
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "PC2H4OH + C4H5-I <=> ethenol + C4H612", [2.90000E+012, 0, -130])
# Reaction 1305
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , Cd_rad/OneDe ]
reaction( "SC2H4OH + C4H5-I <=> ethenol + C4H6", [4.56000E+014, -0.7, 0])
# Reaction 1306
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , Cd_rad/OneDe ]
reaction( "PC2H4OH + C4H5-I <=> ethenol + C4H6", [2.42000E+012, 0, 0])
# Reaction 1307
# H_Abstraction estimate: (Average:) [ C/H3/Cd , Cd_rad/Cd ]
reaction( "C4H612 + C4H5-I <=> C4H5-I + C4H6", [5.85000E+012, 0, 14200])
# Reaction 1308
# R_Recombination estimate: (Average:) [ O2_birad , C_rad/H2/CO ]
reaction( "O2 + CH2CHO <=> vinoxyperoxy", [4.52000E+012, 0, 0])
# Reaction 1309
# 1,2_Insertion estimate: (Average:) [ CO_birad , C_pri/NonDeO ]
reaction( "CO + CH3O2 <=> vinoxyperoxy", [2.74200E+005, 2.53, 85500])
# Reaction 1310
# HO2_Elimination_from_PeroxyRadical exact: [ R2OO ]
reaction( "vinoxyperoxy <=> HO2 + CH2CO", [1.26100E+011, 0.5, 25040.4])
# Reaction 1311
# ReactionLibrary: Dooley
reaction( "C3H3 + HCCO <=> C4H4 + CO", [2.50000E+013, 0, 0])
# Reaction 1312
# ReactionLibrary: Dooley
reaction( "C3H3 + CH2 <=> C4H4 + H", [5.00000E+013, 0, 0])
# Reaction 1313
# ReactionLibrary: Dooley
reaction( "C4H4 + H <=> C4H3-I + H2", [3.33000E+005, 2.53, 9240])
# Reaction 1314
# ReactionLibrary: Dooley
reaction( "C4H4 + OH <=> C4H3-I + H2O", [1.55000E+007, 2, 430])
# Reaction 1315
# ReactionLibrary: Dooley
reaction( "C4H4 + O <=> C3H3 + HCO", [6.00000E+008, 1.45, -860])
# Reaction 1316
# ReactionLibrary: Dooley
reaction( "C4H3-I + H <=> C4H4", [3.40000E+043, -9.01, 12120])
# Reaction 1317
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , Cd/H/Ct ]
reaction( "PC2H4OH + C4H4 <=> C2H5OH + C4H3-I", [1.96400E-002, 4.24, 14950])
# Reaction 1318
# H_Abstraction estimate: (Average:) [ C/H2/CsO , Cd_rad/Ct ]
reaction( "C2H5OH + C4H3-I <=> SC2H4OH + C4H4", [3.22800E-002, 4.22, 2491.9])
# Reaction 1319
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , Cd/H/Ct ] Ea computed using Evans-Polanyi dHrxn(298K)=-3.6 kcal/mol and alpha=0.30.
reaction( "C2H5O + C4H4 <=> C2H5OH + C4H3-I", [5.78000E+006, 1.85, 6406.44])
# Reaction 1320
# H_Abstraction estimate: (Average:) [ C/H3/O , Cd_rad/Ct ]
reaction( "CH3OH + C4H3-I <=> CH2OH + C4H4", [1.19100E+001, 3.46, 5350])
# Reaction 1321
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , Cd/H/Ct ] Ea computed using Evans-Polanyi dHrxn(298K)=-2.2 kcal/mol and alpha=0.30.
reaction( "CH3O + C4H4 <=> CH3OH + C4H3-I", [5.78000E+006, 1.85, 6840.09])
# Reaction 1322
# H_Abstraction estimate: (Average:) [ C/H3/Ct , Cd_rad/Ct ]
reaction( "C3H4-P + C4H3-I <=> C3H3 + C4H4", [1.19100E+001, 3.46, 5350])
# Reaction 1323
# Disproportionation estimate: (Average:) [ Cd_rad/OneDe , Cmethyl_Csrad ]
reaction( "C4H3-I + SC2H4OH <=> C4H4 + ethenol", [4.56000E+014, -0.7, 0])
# Reaction 1324
# Disproportionation estimate: (Average:) [ Cd_rad/OneDe , O_Csrad ]
reaction( "C4H3-I + SC2H4OH <=> C4H4 + CH3CHO", [3.01000E+013, 0, 0])
# Reaction 1325
# ReactionLibrary: Dooley
reaction( "C3H2(1) + CH3 <=> C4H4 + H", [5.00000E+012, 0, 0])
# Reaction 1326
# Disproportionation estimate: (Average:) [ Cd_rad/OneDe , C/H2/Nd_Csrad ]
reaction( "C4H3-I + PC2H4OH <=> C4H4 + ethenol", [2.42000E+012, 0, 0])
# Reaction 1327
# Disproportionation estimate: (Average:) [ Cd_rad/OneDe , Cmethyl_COrad ]
reaction( "C4H3-I + CH3CO <=> C4H4 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 1328
# Disproportionation estimate: (Average:) [ Cd_rad/OneDe , C/H2/Nd_Orad ]
reaction( "C4H3-I + C2H5O <=> C4H4 + CH3CHO", [2.42000E+012, 0, 0])
# Reaction 1329
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , Cd/H/Ct ]
reaction( "C2H3O1-2 + C4H4 <=> C2H4O1-2 + C4H3-I", [3.45700E-002, 4.24, 19175.6])
# Reaction 1330
# H_Abstraction estimate: (Average:) [ C/H3/Cd , Cd_rad/Ct ]
reaction( "C4H612 + C4H3-I <=> C4H5-I + C4H4", [5.85000E+012, 0, 14200])
# Reaction 1331
# Disproportionation estimate: (Average:) [ Cd_rad/OneDe , Cmethyl_Csrad ]
reaction( "C4H3-I + IC3H7 <=> C4H4 + C3H6", [9.12000E+014, -0.7, 0])
# Reaction 1332
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , Cd_rad/Ct ]
reaction( "C4H8-1 + C4H3-I <=> C4H71-3 + C4H4", [4.45800E-003, 4.24, 3600])
# Reaction 1333
# Disproportionation estimate: (Average:) [ Cd_rad/OneDe , Cdpri_Csrad ]
reaction( "C4H3-I + C4H71-3 <=> C4H4 + C4H612", [2.41000E+012, 0, 0])
# Reaction 1334
# Disproportionation estimate: (Average:) [ Cd_rad/OneDe , Cmethyl_Csrad ]
reaction( "C4H3-I + C4H71-3 <=> C4H4 + C4H6", [4.56000E+014, -0.7, 0])
# Reaction 1335
# ReactionLibrary: Dooley
reaction( "C4H6 <=> C4H4 + H2", [2.50000E+015, 0, 94700])
# Reaction 1336
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , Cd/H/Ct ]
reaction( "C4H5-I + C4H4 <=> C4H6 + C4H3-I", [3.43000E-003, 4.24, 7200])
# Reaction 1337
# Disproportionation estimate: (Average:) [ Cd_rad/OneDe , Cmethyl_Cdrad ]
reaction( "C4H3-I + C3H5-T <=> C4H4 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 1338
# H_Abstraction estimate: (Average:) [ O/H/NonDeO , Cd_rad/Ct ]
reaction( "CH3O2H + C4H3-I <=> CH3O2 + C4H4", [4.37500E-001, 3.59, -4030])
# Reaction 1339
# H_Abstraction estimate: (Average:) [ O/H/NonDeO , Cd_rad/Ct ]
reaction( "CH3CO3H + C4H3-I <=> CH3CO3 + C4H4", [4.37500E-001, 3.59, -4030])
# Reaction 1340
# H_Abstraction estimate: (Average:) [ O/H/OneDe , Cd_rad/Ct ]
reaction( "ethenol + C4H3-I <=> C4H4 + CH2CHO", [4.37500E-001, 3.59, -4030])
# Reaction 1341
# ReactionLibrary: Dooley
reaction( "C4H5-I + H <=> C4H4 + H2", [3.00000E+013, 0, 0])
# Reaction 1342
# ReactionLibrary: Dooley
reaction( "C4H5-I + OH <=> C4H4 + H2O", [4.00000E+012, 0, 0])
# Reaction 1343
# ReactionLibrary: Dooley
reaction( "C4H4 + H <=> C4H5-I", [4.90000E+051, -11.92, 17700])
# Reaction 1344
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , Orad_O_H ] Ea computed using Evans-Polanyi dHrxn(298K)=-52.7 kcal/mol and alpha=0.01.
reaction( "C4H3-I + HO2 <=> C4H4 + O2", [2.89300E+006, 1.86, 12420.8])
# Reaction 1345
# H_Abstraction estimate: (Average:) [ Cd/H/Ct , O_atom_triplet ]
reaction( "C4H4 + O <=> C4H3-I + OH", [6.02000E+010, 0.7, 7630])
# Reaction 1346
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , H2O2 ]
reaction( "C4H3-I + H2O2 <=> C4H4 + HO2", [4.37500E-001, 3.59, -4030])
# Reaction 1347
# H_Abstraction estimate: (Average:) [ Cd/H/Ct , CH2_triplet ]
reaction( "C4H4 + CH2 <=> C4H3-I + CH3", [3.35200E+007, 1.4, 4923.48])
# Reaction 1348
# H_Abstraction estimate: (Average:) [ Cd/H/Ct , C_methyl ]
reaction( "C4H4 + CH3 <=> C4H3-I + CH4", [5.78000E+013, 0, 16200])
# Reaction 1349
# H_Abstraction estimate: (Average:) [ Cd/H/Ct , Ct_rad ]
reaction( "C4H4 + C2H <=> C4H3-I + C2H2", [1.21000E+012, 0, 0])
# Reaction 1350
# H_Abstraction estimate: (Average:) [ Cd/H/Ct , InChI=1/C2H3/c1-2/h1H,2H2 ]
reaction( "C4H4 + C2H3 <=> C4H3-I + C2H4", [4.46000E+006, 1.88, 11155.6])
# Reaction 1351
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , InChI=1/C2H6/c1-2/h1-2H3 ]
reaction( "C4H3-I + C2H6 <=> C4H4 + C2H5", [3.96900E+000, 3.46, 5350])
# Reaction 1352
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , Cd_pri ]
reaction( "C4H3-I + C3H4-A <=> C4H4 + C3H3", [1.30000E+013, 0, 20600])
# Reaction 1353
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , CO_pri ]
reaction( "C4H3-I + CH2O <=> C4H4 + HCO", [2.71000E+003, 2.81, 5860])
# Reaction 1354
# H_Abstraction estimate: (Average:) [ Cd/H/Ct , Cd_pri_rad ]
reaction( "C4H4 + HCCO <=> C4H3-I + CH2CO", [4.46000E+006, 1.88, 11155.6])
# Reaction 1355
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , C/H3/CO ]
reaction( "C4H3-I + CH3CHO <=> C4H4 + CH2CHO", [3.96900E+000, 3.46, 5350])
# Reaction 1356
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 ]
reaction( "C4H3-I + C3H6 <=> C4H4 + C3H5-A", [1.95000E+012, 0, 14200])
# Reaction 1357
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , C/H3/Cs ]
reaction( "C4H3-I + C4H10 <=> C4H4 + PC4H9", [3.96900E+000, 3.46, 5350])
# Reaction 1358
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , C/H2/NonDeC ]
reaction( "C4H3-I + C4H10 <=> C4H4 + SC4H9", [1.61400E-002, 4.22, 2491.9])
# Reaction 1359
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , Cd_pri ]
reaction( "C4H3-I + C3H3 <=> C4H4 + C3H2(1)", [1.30000E+013, 0, 20600])
# Reaction 1360
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , CO/H/NonDe ]
reaction( "C4H3-I + CH3CHO <=> C4H4 + CH3CO", [2.71000E+003, 2.81, 5860])
# Reaction 1361
# H_Abstraction estimate: (Average:) [ Cd/H/Ct , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "C4H4 + C3H5-T <=> C4H3-I + C3H6", [1.92700E-002, 4.24, 6033.33])
# Reaction 1362
# R_Recombination exact: [ Cd_pri_rad , Ct_rad ]
reaction( "C2H3 + C2H <=> C4H4", [1.00000E+014, 0, 0])
# Reaction 1363
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , Cd_rad/OneDe ]
reaction( "C2H5 + C4H3-I <=> C2H4 + C4H4", [1.52000E+014, -0.7, 0])
# Reaction 1364
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , Cd_rad/OneDe ]
reaction( "C3H5-A + C4H3-I <=> C3H4-A + C4H4", [2.41000E+012, 0, 0])
# Reaction 1365
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , Cd_rad/OneDe ]
reaction( "CH3O + C4H3-I <=> CH2O + C4H4", [1.36500E+013, -0.17, 1997.4])
# Reaction 1366
# Disproportionation estimate: (Average:) [ O_Csrad , Cd_rad/OneDe ]
reaction( "CH2OH + C4H3-I <=> CH2O + C4H4", [3.01000E+013, 0, 0])
# Reaction 1367
# Disproportionation estimate: (Average:) [ COpri_Csrad , Cd_rad/OneDe ]
reaction( "CH2CHO + C4H3-I <=> CH2CO + C4H4", [5.65500E+012, -0.03, 877.67])
# Reaction 1368
# Disproportionation estimate: (Average:) [ Cmethyl_Csrad , Cd_rad/OneDe ]
reaction( "SC4H9 + C4H3-I <=> C4H8-1 + C4H4", [1.52000E+014, -0.7, 0])
# Reaction 1369
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , Cd_rad/OneDe ]
reaction( "PC4H9 + C4H3-I <=> C4H8-1 + C4H4", [1.21000E+012, 0, 0])
# Reaction 1370
# ReactionLibrary: Dooley
reaction( "C4H8-2 + H <=> SC4H9", [2.50000E+011, 0.51, 2620])
# Reaction 1371
# ReactionLibrary: Dooley
reaction( "SC4H9 + O2 <=> C4H8-2 + HO2", [2.00000E-018, 0, 5000])
# Reaction 1372
# ReactionLibrary: Dooley
reaction( "SC4H9O2 <=> C4H8-2 + HO2", [5.04400E+038, -8.11, 40490])
# Reaction 1373
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , C/H2/Nd_Csrad ]
reaction( "SC2H4OH + SC4H9 <=> C2H5OH + C4H8-2", [2.63000E+004, 2, 570])
# Reaction 1374
# Disproportionation estimate: (Average:) [ C_rad/H/CsO , C/H2/Nd_Csrad ]
reaction( "C2H3O1-2 + SC4H9 <=> C2H4O1-2 + C4H8-2", [2.63000E+004, 2, 570])
# Reaction 1375
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , C/H2/Nd_Csrad ]
reaction( "CH3O2 + SC4H9 <=> CH3O2H + C4H8-2", [4.82000E+013, 0, 0])
# Reaction 1376
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "C3H2(1) + SC4H9 <=> C3H3 + C4H8-2", [4.84000E+012, 0, 0])
# Reaction 1377
# Disproportionation exact: [ C_rad/H2/Cs , C/H2/Nd_Csrad ]
reaction( "PC2H4OH + SC4H9 <=> C2H5OH + C4H8-2", [2.90000E+012, 0, 0])
# Reaction 1378
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , C/H2/Nd_Csrad ]
reaction( "CH3CO + SC4H9 <=> CH3CHO + C4H8-2", [4.38000E+012, 0.04, 2496.94])
# Reaction 1379
# Disproportionation estimate: (Average:) [ O_rad/NonDeC , C/H2/Nd_Csrad ]
reaction( "C2H5O + SC4H9 <=> C2H5OH + C4H8-2", [4.82000E+013, 0, 0])
# Reaction 1380
# ReactionLibrary: Dooley
reaction( "H + C4H71-3 <=> C4H8-2", [5.00000E+013, 0, 0])
# Reaction 1381
# ReactionLibrary: Dooley
reaction( "C4H8-2 + O2 <=> C4H71-3 + HO2", [4.00000E+013, 0, 39390])
# Reaction 1382
# ReactionLibrary: Dooley
reaction( "C4H8-2 + H <=> C4H71-3 + H2", [3.46000E+005, 2.5, 2492])
# Reaction 1383
# ReactionLibrary: Dooley
reaction( "C4H8-2 + OH <=> C4H71-3 + H2O", [6.24000E+006, 2, -298])
# Reaction 1384
# ReactionLibrary: Dooley
reaction( "C4H8-2 + CH3 <=> C4H71-3 + CH4", [4.42000E+000, 3.5, 5675])
# Reaction 1385
# ReactionLibrary: Dooley
reaction( "C4H8-2 + HO2 <=> C4H71-3 + H2O2", [1.92800E+004, 2.6, 13910])
# Reaction 1386
# ReactionLibrary: Dooley
reaction( "C4H8-2 + CH3O <=> C4H71-3 + CH3OH", [1.80000E+001, 2.95, 11990])
# Reaction 1387
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "PC2H4OH + C4H8-2 <=> C2H5OH + C4H71-3", [3.36000E+012, 0, 12400])
# Reaction 1388
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "SC2H4OH + C4H8-2 <=> C2H5OH + C4H71-3", [2.34500E-005, 5.02, 3650])
# Reaction 1389
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C2H5O + C4H8-2 <=> C2H5OH + C4H71-3", [1.58000E+000, 3.82, 1630])
# Reaction 1390
# H_Abstraction estimate: (Average:) [ C_rad/H2/O , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "CH2OH + C4H8-2 <=> CH3OH + C4H71-3", [1.41600E+002, 3.14, 13824.6])
# Reaction 1391
# H_Abstraction estimate: (Average:) [ Ct_rad , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C2H + C4H8-2 <=> C2H2 + C4H71-3", [3.61200E+012, 0, 0])
# Reaction 1392
# H_Abstraction estimate: (Average:) [ InChI=1/C2H3/c1-2/h1H,2H2 , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C2H3 + C4H8-2 <=> C2H4 + C4H71-3", [4.63800E+013, 0, 7500])
# Reaction 1393
# H_Abstraction estimate: (Average:) [ InChI=1/C2H5/c1-2/h1H2,2H3 , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C2H5 + C4H8-2 <=> C2H6 + C4H71-3", [3.36000E+012, 0, 12400])
# Reaction 1394
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C3H3 + C4H8-2 <=> C3H4-A + C4H71-3", [4.63800E+013, 0, 7500])
# Reaction 1395
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C3H5-T + C4H8-2 <=> C3H6 + C4H71-3", [3.31200E+013, 0, 7500])
# Reaction 1396
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C3H5-A + C4H8-2 <=> C3H6 + C4H71-3", [3.46800E+013, 0, 21400])
# Reaction 1397
# H_Abstraction estimate: (Average:) [ CO_pri_rad , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "HCO + C4H8-2 <=> CH2O + C4H71-3", [4.69200E+004, 2.72, 18240])
# Reaction 1398
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "HCCO + C4H8-2 <=> CH2CO + C4H71-3", [4.63800E+013, 0, 7500])
# Reaction 1399
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C3H2(1) + C4H8-2 <=> C3H3 + C4H71-3", [9.27600E+013, 0, 7500])
# Reaction 1400
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "PC4H9 + C4H8-2 <=> C4H10 + C4H71-3", [3.36000E+012, 0, 12400])
# Reaction 1401
# H_Abstraction estimate: (Average:) [ C_rad/H/NonDeC , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "SC4H9 + C4H8-2 <=> C4H10 + C4H71-3", [1.72200E+012, 0, 12300])
# Reaction 1402
# H_Abstraction estimate: (Average:) [ C_rad/H2/CO , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "CH2CHO + C4H8-2 <=> CH3CHO + C4H71-3", [1.41600E+002, 3.14, 13824.6])
# Reaction 1403
# H_Abstraction estimate: (Average:) [ CO_rad/NonDe , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "CH3CO + C4H8-2 <=> CH3CHO + C4H71-3", [1.81200E+004, 2.75, 17530])
# Reaction 1404
# H_Abstraction estimate: (Average:) [ C_rad/H2/Ct , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C3H3 + C4H8-2 <=> C3H4-P + C4H71-3", [4.54800E+013, 0, 18200])
# Reaction 1405
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C2H3O1-2 + C4H8-2 <=> C2H4O1-2 + C4H71-3", [2.34500E-005, 5.02, 3650])
# Reaction 1406
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C4H5-I + C4H8-2 <=> C4H612 + C4H71-3", [3.46800E+013, 0, 21400])
# Reaction 1407
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , InChI=1/C3H5/c1-3-2/h3H,1-2H2 ]
reaction( "C4H8-1 + C4H71-3 <=> C4H71-3 + C4H8-2", [4.78100E-002, 4.07, 10198.3])
# Reaction 1408
# Disproportionation estimate: (Average:) [ C_rad/H/OneDeC , C/H2/Nd_Csrad ]
reaction( "C4H71-3 + SC4H9 <=> C4H8-1 + C4H8-2", [2.63000E+004, 2, 570])
# Reaction 1409
# Disproportionation exact: [ C_rad/H2/Cd , Cdpri_Csrad ]
reaction( "C4H71-3 + C4H71-3 <=> C4H8-2 + C4H612", [8.43000E+010, 0, -260])
# Reaction 1410
# Disproportionation exact: [ C_rad/H2/Cd , Cmethyl_Csrad ]
reaction( "C4H71-3 + C4H71-3 <=> C4H8-2 + C4H6", [6.87000E+013, -0.35, -130])
# Reaction 1411
# Disproportionation exact: [ C_rad/H2/Cd , Cmethyl_Csrad ]
reaction( "C4H71-3 + C2H5 <=> C4H8-2 + C2H4", [6.87000E+013, -0.35, -130])
# Reaction 1412
# Disproportionation estimate: (Average:) [ C_rad/H2/Cd , Cmethyl_Orad ]
reaction( "C4H71-3 + CH3O <=> C4H8-2 + CH2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 1413
# Disproportionation exact: [ C_rad/H2/Cd , O_Csrad ]
reaction( "C4H71-3 + CH2OH <=> C4H8-2 + CH2O", [1.81000E+013, 0, 0])
# Reaction 1414
# Disproportionation estimate: (Average:) [ C_rad/H2/Cd , Cdpri_Orad ]
reaction( "C4H71-3 + CH2CHO <=> C4H8-2 + CH2CO", [3.48900E+012, -0.07, 2680.75])
# Reaction 1415
# Disproportionation exact: [ C_rad/H2/Cd , Cdpri_Csrad ]
reaction( "C4H71-3 + C3H5-A <=> C4H8-2 + C3H4-A", [8.43000E+010, 0, -260])
# Reaction 1416
# Disproportionation exact: [ C_rad/H2/Cd , C/H2/Nd_Csrad ]
reaction( "C4H71-3 + PC4H9 <=> C4H8-2 + C4H8-1", [2.90000E+012, 0, -130])
# Reaction 1417
# Disproportionation exact: [ C_rad/H2/Cd , C/H2/Nd_Csrad ]
reaction( "C4H71-3 + SC4H9 <=> C4H8-2 + C4H8-2", [2.90000E+012, 0, -130])
# Reaction 1418
# Disproportionation exact: [ C_rad/H2/Cd , Cmethyl_Csrad ]
reaction( "C4H71-3 + SC2H4OH <=> C4H8-2 + ethenol", [6.87000E+013, -0.35, -130])
# Reaction 1419
# Disproportionation exact: [ C_rad/H2/Cd , O_Csrad ]
reaction( "C4H71-3 + SC2H4OH <=> C4H8-2 + CH3CHO", [1.81000E+013, 0, 0])
# Reaction 1420
# Disproportionation exact: [ C_rad/H2/Cd , C/H2/Nd_Csrad ]
reaction( "C4H71-3 + PC2H4OH <=> C4H8-2 + ethenol", [2.90000E+012, 0, -130])
# Reaction 1421
# Disproportionation estimate: (Average:) [ C_rad/H2/Cd , Cmethyl_COrad ]
reaction( "C4H71-3 + CH3CO <=> C4H8-2 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 1422
# Disproportionation estimate: (Average:) [ C_rad/H2/Cd , C/H2/Nd_Orad ]
reaction( "C4H71-3 + C2H5O <=> C4H8-2 + CH3CHO", [1.51400E+011, 0.23, 131.67])
# Reaction 1423
# Disproportionation exact: [ C_rad/H2/Cd , Cmethyl_Csrad ]
reaction( "C4H71-3 + IC3H7 <=> C4H8-2 + C3H6", [1.37400E+014, -0.35, -130])
# Reaction 1424
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C4H5-I + C4H8-2 <=> C4H6 + C4H71-3", [1.17000E+013, 0, 14200])
# Reaction 1425
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , C/H2/Nd_Csrad ]
reaction( "C3H5-T + SC4H9 <=> C3H6 + C4H8-2", [2.42000E+012, 0, 0])
# Reaction 1426
# Disproportionation estimate: (Average:) [ C_rad/H2/Cd , Cmethyl_Cdrad ]
reaction( "C4H71-3 + C3H5-T <=> C4H8-2 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 1427
# ReactionLibrary: Dooley
reaction( "C4H8-2 + CH3O2 <=> C4H71-3 + CH3O2H", [1.92800E+004, 2.6, 13910])
# Reaction 1428
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , C/H2/Nd_Csrad ]
reaction( "CH3CO3 + SC4H9 <=> CH3CO3H + C4H8-2", [4.82000E+013, 0, 0])
# Reaction 1429
# H_Abstraction estimate: (Average:) [ OOCH3 , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "CH3CO3 + C4H8-2 <=> CH3CO3H + C4H71-3", [3.47000E-003, 4.65, 9780])
# Reaction 1430
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ , O_rad/OneDe ]
reaction( "C4H8-2 + CH2CHO <=> ethenol + C4H71-3", [4.51200E-007, 5.77, 12040])
# Reaction 1431
# Disproportionation estimate: (Average:) [ Cd_rad/OneDe , C/H2/Nd_Csrad ]
reaction( "C4H5-I + SC4H9 <=> C4H6 + C4H8-2", [2.42000E+012, 0, 0])
# Reaction 1432
# Disproportionation exact: [ C_rad/H2/Cd , C/H2/Nd_Csrad ]
reaction( "C4H5-I + SC4H9 <=> C4H612 + C4H8-2", [2.90000E+012, 0, -130])
# Reaction 1433
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C4H3-I + C4H8-2 <=> C4H4 + C4H71-3", [1.17000E+013, 0, 14200])
# Reaction 1434
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ , O_atom_triplet ]
reaction( "C4H8-2 + O <=> C4H71-3 + OH", [5.70000E+003, 3.05, 3123])
# Reaction 1435
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ , CH2_triplet ]
reaction( "C4H8-2 + CH2 <=> C4H71-3 + CH3", [5.44300E+006, 1.73, 6190])
# Reaction 1436
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/O ]
reaction( "SC4H9 + CH2OH <=> C4H8-2 + CH3OH", [4.82000E+011, 0, 0])
# Reaction 1437
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_rad/NonDeC ]
reaction( "SC4H9 + CH3O <=> C4H8-2 + CH3OH", [2.41000E+013, 0, 0])
# Reaction 1438
# Disproportionation exact: [ C/H2/Nd_Csrad , O_pri_rad ]
reaction( "SC4H9 + OH <=> C4H8-2 + H2O", [2.41000E+013, 0, 0])
# Reaction 1439
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_atom_triplet ]
reaction( "SC4H9 + O <=> C4H8-2 + OH", [1.81000E+012, 0, 0])
# Reaction 1440
# Disproportionation exact: [ C/H2/Nd_Csrad , H_rad ]
reaction( "SC4H9 + H <=> C4H8-2 + H2", [1.81000E+012, 0, 0])
# Reaction 1441
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_rad/NonDeO ]
reaction( "SC4H9 + HO2 <=> C4H8-2 + H2O2", [2.41000E+013, 0, 0])
# Reaction 1442
# Disproportionation exact: [ C/H2/Nd_Csrad , C_methyl ]
reaction( "SC4H9 + CH3 <=> C4H8-2 + CH4", [1.15000E+013, -0.32, 0])
# Reaction 1443
# Disproportionation exact: [ C/H2/Nd_Csrad , Ct_rad ]
reaction( "SC4H9 + C2H <=> C4H8-2 + C2H2", [6.03000E+012, 0, 0])
# Reaction 1444
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C2H3 <=> C4H8-2 + C2H4", [1.21000E+012, 0, 0])
# Reaction 1445
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cs ]
reaction( "SC4H9 + C2H5 <=> C4H8-2 + C2H6", [1.45000E+012, 0, 0])
# Reaction 1446
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C3H3 <=> C4H8-2 + C3H4-A", [1.21000E+012, 0, 0])
# Reaction 1447
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "SC4H9 + C3H5-A <=> C4H8-2 + C3H6", [1.45000E+012, 0, -130])
# Reaction 1448
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , CO_pri_rad ]
reaction( "SC4H9 + HCO <=> C4H8-2 + CH2O", [2.19000E+012, 0.04, 2496.94])
# Reaction 1449
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + HCCO <=> C4H8-2 + CH2CO", [1.21000E+012, 0, 0])
# Reaction 1450
# Disproportionation exact: [ C/H2/Nd_Csrad , CH2_triplet ]
reaction( "SC4H9 + CH2 <=> C4H8-2 + CH3", [1.81000E+012, 0, 0])
# Reaction 1451
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cs ]
reaction( "SC4H9 + PC4H9 <=> C4H8-2 + C4H10", [1.45000E+012, 0, 0])
# Reaction 1452
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H/NonDeC ]
reaction( "SC4H9 + SC4H9 <=> C4H8-2 + C4H10", [5.13000E+013, -0.35, 0])
# Reaction 1453
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , C_rad/H2/CO ]
reaction( "SC4H9 + CH2CHO <=> C4H8-2 + CH3CHO", [1.00400E+012, 0, -43.33])
# Reaction 1454
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , C_rad/H2/Ct ]
reaction( "SC4H9 + C3H3 <=> C4H8-2 + C3H4-P", [1.00400E+012, 0, -43.33])
# Reaction 1455
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_rad/OneDe ]
reaction( "SC4H9 + CH2CHO <=> C4H8-2 + ethenol", [2.41000E+013, 0, 0])
# Reaction 1456
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , Cd_rad/OneDe ]
reaction( "SC4H9 + C4H3-I <=> C4H8-2 + C4H4", [1.21000E+012, 0, 0])
# Reaction 1457
# ReactionLibrary: Dooley
reaction( "C4H3-N <=> C4H3-I", [4.10000E+043, -9.49, 53000])
# Reaction 1458
# ReactionLibrary: Dooley
reaction( "C4H3-N + H <=> C4H3-I + H", [2.50000E+020, -1.67, 10800])
# Reaction 1459
# ReactionLibrary: Dooley
reaction( "C4H3-N + H <=> C4H2 + H2", [3.00000E+013, 0, 0])
# Reaction 1460
# ReactionLibrary: Dooley
reaction( "C4H3-N + OH <=> C4H2 + H2O", [2.00000E+012, 0, 0])
# Reaction 1461
# ReactionLibrary: Dooley
reaction( "C4H2 + H <=> C4H3-N", [1.10000E+042, -8.72, 15300])
# Reaction 1462
# ReactionLibrary: Dooley
reaction( "C3H2(1) + CH2 <=> C4H3-N + H", [5.00000E+013, 0, 0])
# Reaction 1463
# ReactionLibrary: Dooley
reaction( "C3H2(1) + HCCO <=> C4H3-N + CO", [1.00000E+013, 0, 0])
# Reaction 1464
# ReactionLibrary: Dooley
reaction( "C4H3-N + H <=> C2H2 + H2CC", [6.30000E+025, -3.34, 10014])
# Reaction 1465
# ReactionLibrary: Dooley
reaction( "C4H4 + H <=> C4H3-N + H2", [6.65000E+005, 2.53, 12240])
# Reaction 1466
# ReactionLibrary: Dooley
reaction( "C4H4 + OH <=> C4H3-N + H2O", [3.10000E+007, 2, 3430])
# Reaction 1467
# ReactionLibrary: Dooley
reaction( "C4H3-N + H <=> C4H4", [2.00000E+047, -10.26, 13070])
# Reaction 1468
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Orad_O_H ] Ea computed using Evans-Polanyi dHrxn(298K)=-64.2 kcal/mol and alpha=0.01.
reaction( "C4H3-N + HO2 <=> C4H4 + O2", [2.89300E+006, 1.86, 12316.9])
# Reaction 1469
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Xrad_H ] Ea computed using Evans-Polanyi dHrxn(298K)=-11.0 kcal/mol and alpha=0.00.
reaction( "C4H3-N + OH <=> C4H4 + O", [9.84700E+006, 1.63, 8861.73])
# Reaction 1470
# H_Abstraction exact: [ Cd_pri_rad , H2O2 ]
reaction( "C4H3-N + H2O2 <=> C4H4 + HO2", [2.00000E+000, 3.52, -7480])
# Reaction 1471
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Xrad_H ] Ea computed using Evans-Polanyi dHrxn(298K)=-2.5 kcal/mol and alpha=0.00.
reaction( "C4H3-N + CH3 <=> C4H4 + CH2", [9.84700E+006, 1.63, 8900.41])
# Reaction 1472
# H_Abstraction exact: [ Cd_pri_rad , C_methane ]
reaction( "C4H3-N + CH4 <=> C4H4 + CH3", [6.36000E+014, 0, 13700])
# Reaction 1473
# H_Abstraction estimate: (Average:) [ Cd_pri , Ct_rad ]
reaction( "C4H4 + C2H <=> C4H3-N + C2H2", [2.42000E+012, 0, 0])
# Reaction 1474
# H_Abstraction exact: [ Cd_pri_rad , Cd_pri ]
reaction( "C4H3-N + C2H4 <=> C4H4 + C2H3", [5.88000E+013, 0, 13100])
# Reaction 1475
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C2H6/c1-2/h1-2H3 ]
reaction( "C4H3-N + C2H6 <=> C4H4 + C2H5", [3.01300E+002, 3.25, 5193.65])
# Reaction 1476
# H_Abstraction exact: [ Cd_pri_rad , Cd_pri ]
reaction( "C4H3-N + C3H4-A <=> C4H4 + C3H3", [5.88000E+013, 0, 13100])
# Reaction 1477
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/Ct ]
reaction( "C4H3-N + C3H4-P <=> C4H4 + C3H3", [1.50600E+002, 3.25, 5193.65])
# Reaction 1478
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Cd/H/Ct ]
reaction( "C4H3-N + C4H4 <=> C4H4 + C4H3-I", [4.46000E+006, 1.88, 11155.6])
# Reaction 1479
# H_Abstraction exact: [ Cd_pri_rad , CO_pri ]
reaction( "C4H3-N + CH2O <=> C4H4 + HCO", [5.42000E+003, 2.81, 5860])
# Reaction 1480
# H_Abstraction exact: [ Cd_pri_rad , O/H/NonDeC ]
reaction( "C4H3-N + CH3OH <=> C4H4 + CH3O", [1.44000E+001, 3.1, 6940])
# Reaction 1481
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/O ]
reaction( "C4H3-N + CH3OH <=> C4H4 + CH2OH", [1.50600E+002, 3.25, 5193.65])
# Reaction 1482
# H_Abstraction exact: [ Cd_pri_rad , Cd_pri ]
reaction( "C4H3-N + CH2CO <=> C4H4 + HCCO", [2.94000E+013, 0, 13100])
# Reaction 1483
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/OneDe ]
reaction( "C4H3-N + ethenol <=> C4H4 + CH2CHO", [1.00000E+000, 3.52, -7480])
# Reaction 1484
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/CO ]
reaction( "C4H3-N + CH3CHO <=> C4H4 + CH2CHO", [1.50600E+002, 3.25, 5193.65])
# Reaction 1485
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 ]
reaction( "C4H3-N + C3H6 <=> C4H4 + C3H5-A", [2.31900E+013, 0, 7500])
# Reaction 1486
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/Cs ]
reaction( "C4H3-N + C4H10 <=> C4H4 + PC4H9", [3.01300E+002, 3.25, 5193.65])
# Reaction 1487
# H_Abstraction exact: [ Cd_pri_rad , C/H2/NonDeC ]
reaction( "C4H3-N + C4H10 <=> C4H4 + SC4H9", [2.04000E+003, 3.1, 8820])
# Reaction 1488
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H2/CsO ]
reaction( "C4H3-N + C2H5OH <=> C4H4 + SC2H4OH", [1.00400E+002, 3.25, 5193.65])
# Reaction 1489
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H2/CsO ]
reaction( "C4H3-N + C2H4O1-2 <=> C4H4 + C2H3O1-2", [2.00800E+002, 3.25, 5193.65])
# Reaction 1490
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "C4H3-N + CH3O2H <=> C4H4 + CH3O2", [1.00000E+000, 3.52, -7480])
# Reaction 1491
# H_Abstraction exact: [ Cd_pri_rad , Cd_pri ]
reaction( "C4H3-N + C3H3 <=> C4H4 + C3H2(1)", [2.94000E+013, 0, 13100])
# Reaction 1492
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/Cs ]
reaction( "C4H3-N + C2H5OH <=> C4H4 + PC2H4OH", [1.50600E+002, 3.25, 5193.65])
# Reaction 1493
# H_Abstraction exact: [ Cd_pri_rad , CO/H/NonDe ]
reaction( "C4H3-N + CH3CHO <=> C4H4 + CH3CO", [8.13000E+010, 0, 3680])
# Reaction 1494
# H_Abstraction exact: [ Cd_pri_rad , O/H/NonDeC ]
reaction( "C4H3-N + C2H5OH <=> C4H4 + C2H5O", [1.44000E+001, 3.1, 6940])
# Reaction 1495
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 ]
reaction( "C4H3-N + C4H8-1 <=> C4H4 + C4H71-3", [1.00400E+002, 3.25, 5193.65])
# Reaction 1496
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C4H3-N + C4H8-2 <=> C4H4 + C4H71-3", [4.63800E+013, 0, 7500])
# Reaction 1497
# H_Abstraction exact: [ Cd_pri_rad , Cd/H/NonDeC ]
reaction( "C4H3-N + C3H6 <=> C4H4 + C3H5-T", [8.42000E-001, 3.5, 9670])
# Reaction 1498
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "C4H3-N + CH3CO3H <=> C4H4 + CH3CO3", [1.00000E+000, 3.52, -7480])
# Reaction 1499
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Cd/H/Cd ]
reaction( "C4H3-N + C4H6 <=> C4H4 + C4H5-I", [8.91900E+006, 1.88, 11155.6])
# Reaction 1500
# H_Abstraction exact: [ Cd_pri_rad , C/H3/Cd ]
reaction( "C4H3-N + C4H612 <=> C4H4 + C4H5-I", [2.31900E+013, 0, 7500])
# Reaction 1501
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "C2H5 + C4H3-N <=> C2H4 + C4H4", [4.56000E+014, -0.7, 0])
# Reaction 1502
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , Cd_pri_rad ]
reaction( "C3H5-T + C4H3-N <=> C3H4-A + C4H4", [4.09600E+013, -0.17, 1997.4])
# Reaction 1503
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C3H5-A + C4H3-N <=> C3H4-A + C4H4", [2.41000E+012, 0, 0])
# Reaction 1504
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "IC3H7 + C4H3-N <=> C3H6 + C4H4", [9.12000E+014, -0.7, 0])
# Reaction 1505
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , Cd_pri_rad ]
reaction( "CH3O + C4H3-N <=> CH2O + C4H4", [4.09600E+013, -0.17, 1997.4])
# Reaction 1506
# Disproportionation exact: [ O_Csrad , Cd_pri_rad ]
reaction( "CH2OH + C4H3-N <=> CH2O + C4H4", [3.01000E+013, 0, 0])
# Reaction 1507
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , Cd_pri_rad ]
reaction( "CH3CO + C4H3-N <=> CH2CO + C4H4", [4.09600E+013, -0.17, 1997.4])
# Reaction 1508
# Disproportionation estimate: (Average:) [ COpri_Csrad , Cd_pri_rad ]
reaction( "CH2CHO + C4H3-N <=> CH2CO + C4H4", [5.65500E+012, -0.03, 877.67])
# Reaction 1509
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , Cd_pri_rad ]
reaction( "C2H5O + C4H3-N <=> CH3CHO + C4H4", [2.42000E+012, 0, 0])
# Reaction 1510
# Disproportionation exact: [ O_Csrad , Cd_pri_rad ]
reaction( "SC2H4OH + C4H3-N <=> CH3CHO + C4H4", [3.01000E+013, 0, 0])
# Reaction 1511
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + C4H3-N <=> C4H612 + C4H4", [2.41000E+012, 0, 0])
# Reaction 1512
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C4H3-N <=> C4H8-1 + C4H4", [4.56000E+014, -0.7, 0])
# Reaction 1513
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "PC4H9 + C4H3-N <=> C4H8-1 + C4H4", [2.42000E+012, 0, 0])
# Reaction 1514
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + C4H3-N <=> C4H6 + C4H4", [4.56000E+014, -0.7, 0])
# Reaction 1515
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "SC2H4OH + C4H3-N <=> ethenol + C4H4", [4.56000E+014, -0.7, 0])
# Reaction 1516
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "PC2H4OH + C4H3-N <=> ethenol + C4H4", [2.42000E+012, 0, 0])
# Reaction 1517
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C4H3-N <=> C4H8-2 + C4H4", [2.42000E+012, 0, 0])
# Reaction 1518
# R_Addition_MultipleBond exact: [ Ct_rad , Ct/H_Ct/H ]
reaction( "C2H + C2H2 <=> C4H3-N", [5.00000E+012, 0, 0])
# Reaction 1519
# ReactionLibrary: Dooley
reaction( "C4H5-N + HO2 <=> C2H3 + CH2CO + OH", [6.60000E+012, 0, 0])
# Reaction 1520
# ReactionLibrary: Dooley
reaction( "C4H6 <=> C4H5-N + H", [5.30000E+044, -8.62, 123608])
# Reaction 1521
# ReactionLibrary: Dooley
reaction( "C4H6 + H <=> C4H5-N + H2", [1.33000E+006, 2.53, 12240])
# Reaction 1522
# ReactionLibrary: Dooley
reaction( "C4H6 + O <=> C4H5-N + OH", [7.50000E+006, 1.9, 3740])
# Reaction 1523
# ReactionLibrary: Dooley
reaction( "C4H6 + OH <=> C4H5-N + H2O", [6.20000E+006, 2, 3430])
# Reaction 1524
# ReactionLibrary: Dooley
reaction( "C4H6 + CH3 <=> C4H5-N + CH4", [2.00000E+014, 0, 22800])
# Reaction 1525
# ReactionLibrary: Dooley
reaction( "C4H6 + C2H3 <=> C4H5-N + C2H4", [5.00000E+013, 0, 22800])
# Reaction 1526
# ReactionLibrary: Dooley
reaction( "C4H6 + C3H3 <=> C4H5-N + C3H4-A", [1.00000E+013, 0, 22500])
# Reaction 1527
# ReactionLibrary: Dooley
reaction( "C4H6 + C3H5-A <=> C4H5-N + C3H6", [1.00000E+013, 0, 22500])
# Reaction 1528
# ReactionLibrary: Dooley
reaction( "C4H5-N + HCO <=> C4H6 + CO", [5.00000E+012, 0, 0])
# Reaction 1529
# ReactionLibrary: Dooley
reaction( "C4H5-N + H2O2 <=> C4H6 + HO2", [1.21000E+010, 0, -596])
# Reaction 1530
# ReactionLibrary: Dooley
reaction( "C4H5-N + HO2 <=> C4H6 + O2", [6.00000E+011, 0, 0])
# Reaction 1531
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Xrad_H ] Ea computed using Evans-Polanyi dHrxn(298K)=-1.2 kcal/mol and alpha=0.00.
reaction( "C4H5-N + CH3 <=> C4H6 + CH2", [9.84700E+006, 1.63, 8906.24])
# Reaction 1532
# H_Abstraction estimate: (Average:) [ Cd_pri , Ct_rad ]
reaction( "C4H6 + C2H <=> C4H5-N + C2H2", [4.84000E+012, 0, 0])
# Reaction 1533
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C2H6/c1-2/h1-2H3 ]
reaction( "C4H5-N + C2H6 <=> C4H6 + C2H5", [3.01300E+002, 3.25, 5193.65])
# Reaction 1534
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/Ct ]
reaction( "C4H5-N + C3H4-P <=> C4H6 + C3H3", [1.50600E+002, 3.25, 5193.65])
# Reaction 1535
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Cd/H/Ct ]
reaction( "C4H5-N + C4H4 <=> C4H6 + C4H3-I", [4.46000E+006, 1.88, 11155.6])
# Reaction 1536
# H_Abstraction exact: [ Cd_pri_rad , CO_pri ]
reaction( "C4H5-N + CH2O <=> C4H6 + HCO", [5.42000E+003, 2.81, 5860])
# Reaction 1537
# H_Abstraction exact: [ Cd_pri_rad , O/H/NonDeC ]
reaction( "C4H5-N + CH3OH <=> C4H6 + CH3O", [1.44000E+001, 3.1, 6940])
# Reaction 1538
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/O ]
reaction( "C4H5-N + CH3OH <=> C4H6 + CH2OH", [1.50600E+002, 3.25, 5193.65])
# Reaction 1539
# H_Abstraction exact: [ Cd_pri_rad , Cd_pri ]
reaction( "C4H5-N + CH2CO <=> C4H6 + HCCO", [2.94000E+013, 0, 13100])
# Reaction 1540
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/OneDe ]
reaction( "C4H5-N + ethenol <=> C4H6 + CH2CHO", [1.00000E+000, 3.52, -7480])
# Reaction 1541
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/CO ]
reaction( "C4H5-N + CH3CHO <=> C4H6 + CH2CHO", [1.50600E+002, 3.25, 5193.65])
# Reaction 1542
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/Cs ]
reaction( "C4H5-N + C4H10 <=> C4H6 + PC4H9", [3.01300E+002, 3.25, 5193.65])
# Reaction 1543
# H_Abstraction exact: [ Cd_pri_rad , C/H2/NonDeC ]
reaction( "C4H5-N + C4H10 <=> C4H6 + SC4H9", [2.04000E+003, 3.1, 8820])
# Reaction 1544
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H2/CsO ]
reaction( "C4H5-N + C2H5OH <=> C4H6 + SC2H4OH", [1.00400E+002, 3.25, 5193.65])
# Reaction 1545
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H2/CsO ]
reaction( "C4H5-N + C2H4O1-2 <=> C4H6 + C2H3O1-2", [2.00800E+002, 3.25, 5193.65])
# Reaction 1546
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "C4H5-N + CH3O2H <=> C4H6 + CH3O2", [1.00000E+000, 3.52, -7480])
# Reaction 1547
# H_Abstraction exact: [ Cd_pri_rad , Cd_pri ]
reaction( "C4H5-N + C3H3 <=> C4H6 + C3H2(1)", [2.94000E+013, 0, 13100])
# Reaction 1548
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/Cs ]
reaction( "C4H5-N + C2H5OH <=> C4H6 + PC2H4OH", [1.50600E+002, 3.25, 5193.65])
# Reaction 1549
# H_Abstraction exact: [ Cd_pri_rad , CO/H/NonDe ]
reaction( "C4H5-N + CH3CHO <=> C4H6 + CH3CO", [8.13000E+010, 0, 3680])
# Reaction 1550
# H_Abstraction exact: [ Cd_pri_rad , O/H/NonDeC ]
reaction( "C4H5-N + C2H5OH <=> C4H6 + C2H5O", [1.44000E+001, 3.1, 6940])
# Reaction 1551
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 ]
reaction( "C4H5-N + C4H8-1 <=> C4H6 + C4H71-3", [1.00400E+002, 3.25, 5193.65])
# Reaction 1552
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C4H5-N + C4H8-2 <=> C4H6 + C4H71-3", [4.63800E+013, 0, 7500])
# Reaction 1553
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "C2H5 + C4H5-N <=> C2H4 + C4H6", [4.56000E+014, -0.7, 0])
# Reaction 1554
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , Cd_pri_rad ]
reaction( "C3H5-T + C4H5-N <=> C3H4-A + C4H6", [4.09600E+013, -0.17, 1997.4])
# Reaction 1555
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C3H5-A + C4H5-N <=> C3H4-A + C4H6", [2.41000E+012, 0, 0])
# Reaction 1556
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "IC3H7 + C4H5-N <=> C3H6 + C4H6", [9.12000E+014, -0.7, 0])
# Reaction 1557
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , Cd_pri_rad ]
reaction( "CH3O + C4H5-N <=> CH2O + C4H6", [4.09600E+013, -0.17, 1997.4])
# Reaction 1558
# Disproportionation exact: [ O_Csrad , Cd_pri_rad ]
reaction( "CH2OH + C4H5-N <=> CH2O + C4H6", [3.01000E+013, 0, 0])
# Reaction 1559
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , Cd_pri_rad ]
reaction( "CH3CO + C4H5-N <=> CH2CO + C4H6", [4.09600E+013, -0.17, 1997.4])
# Reaction 1560
# Disproportionation estimate: (Average:) [ COpri_Csrad , Cd_pri_rad ]
reaction( "CH2CHO + C4H5-N <=> CH2CO + C4H6", [5.65500E+012, -0.03, 877.67])
# Reaction 1561
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , Cd_pri_rad ]
reaction( "C2H5O + C4H5-N <=> CH3CHO + C4H6", [2.42000E+012, 0, 0])
# Reaction 1562
# Disproportionation exact: [ O_Csrad , Cd_pri_rad ]
reaction( "SC2H4OH + C4H5-N <=> CH3CHO + C4H6", [3.01000E+013, 0, 0])
# Reaction 1563
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + C4H5-N <=> C4H612 + C4H6", [2.41000E+012, 0, 0])
# Reaction 1564
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C4H5-N <=> C4H8-1 + C4H6", [4.56000E+014, -0.7, 0])
# Reaction 1565
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "PC4H9 + C4H5-N <=> C4H8-1 + C4H6", [2.42000E+012, 0, 0])
# Reaction 1566
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + C4H5-N <=> C4H6 + C4H6", [4.56000E+014, -0.7, 0])
# Reaction 1567
# H_Abstraction exact: [ Cd_pri_rad , Cd/H/NonDeC ]
reaction( "C4H5-N + C3H6 <=> C4H6 + C3H5-T", [8.42000E-001, 3.5, 9670])
# Reaction 1568
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "C4H5-N + CH3CO3H <=> C4H6 + CH3CO3", [1.00000E+000, 3.52, -7480])
# Reaction 1569
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "SC2H4OH + C4H5-N <=> ethenol + C4H6", [4.56000E+014, -0.7, 0])
# Reaction 1570
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "PC2H4OH + C4H5-N <=> ethenol + C4H6", [2.42000E+012, 0, 0])
# Reaction 1571
# ReactionLibrary: Dooley
reaction( "C4H5-N <=> C4H5-I", [1.50000E+067, -16.89, 59100])
# Reaction 1572
# ReactionLibrary: Dooley
reaction( "C4H5-N + H <=> C4H5-I + H", [3.10000E+026, -3.35, 17423])
# Reaction 1573
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Cd/H/Cd ]
reaction( "C4H5-N + C4H6 <=> C4H6 + C4H5-I", [8.91900E+006, 1.88, 11155.6])
# Reaction 1574
# H_Abstraction exact: [ Cd_pri_rad , C/H3/Cd ]
reaction( "C4H5-N + C4H612 <=> C4H6 + C4H5-I", [2.31900E+013, 0, 7500])
# Reaction 1575
# ReactionLibrary: Dooley
reaction( "C4H5-N + H <=> C4H4 + H2", [1.50000E+013, 0, 0])
# Reaction 1576
# ReactionLibrary: Dooley
reaction( "C4H5-N + OH <=> C4H4 + H2O", [2.00000E+012, 0, 0])
# Reaction 1577
# ReactionLibrary: Dooley
reaction( "C4H4 + H <=> C4H5-N", [1.30000E+051, -11.92, 16500])
# Reaction 1578
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C4H5-N <=> C4H8-2 + C4H6", [2.42000E+012, 0, 0])
# Reaction 1579
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "C4H6 + C4H3-N <=> C4H5-N + C4H4", [5.88000E+013, 0, 13100])
# Reaction 1580
# R_Addition_MultipleBond exact: [ Ct/H_Ct/H , Cd_pri_rad ]
reaction( "C2H2 + C2H3 <=> C4H5-N", [1.25500E+005, 1.9, 2110])
# Reaction 1581
# ReactionLibrary: Dooley
reaction( "C3H6 <=> C3H5-S + H", [7.71000E+069, -16.09, 140000])
# Reaction 1582
# ReactionLibrary: Dooley
reaction( "C3H6 + O <=> C3H5-S + OH", [1.20000E+011, 0.7, 8959])
# Reaction 1583
# ReactionLibrary: Dooley
reaction( "C3H6 + OH <=> C3H5-S + H2O", [2.11000E+006, 2, 2778])
# Reaction 1584
# ReactionLibrary: Dooley
reaction( "C3H6 + HO2 <=> C3H5-S + H2O2", [1.80000E+004, 2.5, 27620])
# Reaction 1585
# ReactionLibrary: Dooley
reaction( "C3H6 + H <=> C3H5-S + H2", [8.04000E+005, 2.5, 12283])
# Reaction 1586
# ReactionLibrary: Dooley
reaction( "C3H6 + O2 <=> C3H5-S + HO2", [2.00000E+012, 0, 62900])
# Reaction 1587
# ReactionLibrary: Dooley
reaction( "C3H6 + CH3 <=> C3H5-S + CH4", [1.34800E+000, 3.5, 12850])
# Reaction 1588
# ReactionLibrary: Dooley
reaction( "C3H5-S + O <=> C2H4 + HCO", [6.00000E+013, 0, 0])
# Reaction 1589
# ReactionLibrary: Dooley
reaction( "C3H5-S + OH <=> C2H4 + HCO + H", [5.00000E+012, 0, 0])
# Reaction 1590
# ReactionLibrary: Dooley
reaction( "C3H5-S + O2 <=> CH3CHO + HCO", [1.00000E+011, 0, 0])
# Reaction 1591
# ReactionLibrary: Dooley
reaction( "C3H5-S + HO2 <=> C2H4 + HCO + OH", [2.00000E+013, 0, 0])
# Reaction 1592
# ReactionLibrary: Dooley
reaction( "C3H5-S + HCO <=> C3H6 + CO", [9.00000E+013, 0, 0])
# Reaction 1593
# ReactionLibrary: Dooley
reaction( "C3H5-A <=> C3H5-S", [4.86000E+044, -9.84, 73400])
# Reaction 1594
# For the above reaction, deltaHrxn(T=298K) = +23.5 kcal/mol
# ReactionLibrary: Dooley
reaction( "C2H2 + CH3 <=> C3H5-S", [1.40000E+039, -8.06, 20200])
# Reaction 1595
# For the above reaction, deltaHrxn(T=298K) = -25.6 kcal/mol
# ReactionLibrary: Dooley
reaction( "C3H4-A + H <=> C3H5-S", [3.20000E+031, -5.88, 21500])
# Reaction 1596
# For the above reaction, deltaHrxn(T=298K) = -33.1 kcal/mol
# ReactionLibrary: Dooley
reaction( "C3H5-S + H <=> C3H4-P + H2", [3.34000E+012, 0, 0])
# Reaction 1597
# ReactionLibrary: Dooley
reaction( "C3H5-S + CH3 <=> C3H4-P + CH4", [1.00000E+011, 0, 0])
# Reaction 1598
# ReactionLibrary: Dooley
reaction( "C3H4-P + H <=> C3H5-S", [9.70000E+037, -7.63, 13800])
# Reaction 1599
# For the above reaction, deltaHrxn(T=298K) = -32.3 kcal/mol
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H2/CsO ]
reaction( "C3H5-S + C2H5OH <=> C3H6 + SC2H4OH", [1.00400E+002, 3.25, 5193.65])
# Reaction 1600
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H2/CsO ]
reaction( "C3H5-S + C2H4O1-2 <=> C3H6 + C2H3O1-2", [2.00800E+002, 3.25, 5193.65])
# Reaction 1601
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "C3H5-S + CH3O2H <=> C3H6 + CH3O2", [1.00000E+000, 3.52, -7480])
# Reaction 1602
# H_Abstraction exact: [ Cd_pri_rad , Cd_pri ]
reaction( "C3H5-S + C3H3 <=> C3H6 + C3H2(1)", [2.94000E+013, 0, 13100])
# Reaction 1603
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/Cs ]
reaction( "C3H5-S + C2H5OH <=> C3H6 + PC2H4OH", [1.50600E+002, 3.25, 5193.65])
# Reaction 1604
# H_Abstraction exact: [ Cd_pri_rad , CO/H/NonDe ]
reaction( "C3H5-S + CH3CHO <=> C3H6 + CH3CO", [8.13000E+010, 0, 3680])
# Reaction 1605
# H_Abstraction exact: [ Cd_pri_rad , O/H/NonDeC ]
reaction( "C3H5-S + C2H5OH <=> C3H6 + C2H5O", [1.44000E+001, 3.1, 6940])
# Reaction 1606
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + C3H5-S <=> C4H612 + C3H6", [2.41000E+012, 0, 0])
# Reaction 1607
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C3H5-S <=> C4H8-1 + C3H6", [4.56000E+014, -0.7, 0])
# Reaction 1608
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "PC4H9 + C3H5-S <=> C4H8-1 + C3H6", [2.42000E+012, 0, 0])
# Reaction 1609
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 ]
reaction( "C3H5-S + C4H8-1 <=> C3H6 + C4H71-3", [1.00400E+002, 3.25, 5193.65])
# Reaction 1610
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C3H5-S + C4H8-2 <=> C3H6 + C4H71-3", [4.63800E+013, 0, 7500])
# Reaction 1611
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + C3H5-S <=> C4H6 + C3H6", [4.56000E+014, -0.7, 0])
# Reaction 1612
# ReactionLibrary: Dooley
reaction( "C3H5-T <=> C3H5-S", [5.80000E+051, -12.43, 59200])
# Reaction 1613
# For the above reaction, deltaHrxn(T=298K) = +3.6 kcal/mol
# H_Abstraction exact: [ Cd_pri_rad , Cd/H/NonDeC ]
reaction( "C3H5-S + C3H6 <=> C3H6 + C3H5-T", [8.42000E-001, 3.5, 9670])
# Reaction 1614
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "C3H5-S + CH3CO3H <=> C3H6 + CH3CO3", [1.00000E+000, 3.52, -7480])
# Reaction 1615
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "SC2H4OH + C3H5-S <=> ethenol + C3H6", [4.56000E+014, -0.7, 0])
# Reaction 1616
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "PC2H4OH + C3H5-S <=> ethenol + C3H6", [2.42000E+012, 0, 0])
# Reaction 1617
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Cd/H/Cd ]
reaction( "C3H5-S + C4H6 <=> C3H6 + C4H5-I", [8.91900E+006, 1.88, 11155.6])
# Reaction 1618
# H_Abstraction exact: [ Cd_pri_rad , C/H3/Cd ]
reaction( "C3H5-S + C4H612 <=> C3H6 + C4H5-I", [2.31900E+013, 0, 7500])
# Reaction 1619
# R_Recombination exact: [ C_methyl , Cd_pri_rad ]
reaction( "CH3 + C3H5-S <=> C4H8-2", [7.23000E+013, 0, 0])
# Reaction 1620
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C3H5-S <=> C4H8-2 + C3H6", [2.42000E+012, 0, 0])
# Reaction 1621
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "C3H6 + C4H3-N <=> C3H5-S + C4H4", [2.94000E+013, 0, 13100])
# Reaction 1622
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "C3H6 + C4H5-N <=> C3H5-S + C4H6", [2.94000E+013, 0, 13100])
# Reaction 1623
# H_Abstraction estimate: (Average:) [ C/H3/O , Cd_pri_rad ]
reaction( "CH3OH + C3H5-S <=> CH2OH + C3H6", [1.50600E+002, 3.25, 5193.65])
# Reaction 1624
# H_Abstraction exact: [ O/H/NonDeC , Cd_pri_rad ]
reaction( "CH3OH + C3H5-S <=> CH3O + C3H6", [1.44000E+001, 3.1, 6940])
# Reaction 1625
# H_Abstraction estimate: (Average:) [ Ct_rad , Cd_pri ]
reaction( "C2H + C3H6 <=> C2H2 + C3H5-S", [1.21000E+012, 0, 0])
# Reaction 1626
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "C2H4 + C3H5-S <=> C2H3 + C3H6", [5.88000E+013, 0, 13100])
# Reaction 1627
# H_Abstraction estimate: (Average:) [ InChI=1/C2H6/c1-2/h1-2H3 , Cd_pri_rad ]
reaction( "C2H6 + C3H5-S <=> C2H5 + C3H6", [3.01300E+002, 3.25, 5193.65])
# Reaction 1628
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "C3H4-A + C3H5-S <=> C3H3 + C3H6", [5.88000E+013, 0, 13100])
# Reaction 1629
# H_Abstraction estimate: (Average:) [ InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 , Cd_pri_rad ]
reaction( "C3H6 + C3H5-S <=> C3H5-A + C3H6", [2.31900E+013, 0, 7500])
# Reaction 1630
# H_Abstraction exact: [ CO_pri , Cd_pri_rad ]
reaction( "CH2O + C3H5-S <=> HCO + C3H6", [5.42000E+003, 2.81, 5860])
# Reaction 1631
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "CH2CO + C3H5-S <=> HCCO + C3H6", [2.94000E+013, 0, 13100])
# Reaction 1632
# H_Abstraction estimate: (Average:) [ C/H3/Cs , Cd_pri_rad ]
reaction( "C4H10 + C3H5-S <=> PC4H9 + C3H6", [3.01300E+002, 3.25, 5193.65])
# Reaction 1633
# H_Abstraction exact: [ C/H2/NonDeC , Cd_pri_rad ]
reaction( "C4H10 + C3H5-S <=> SC4H9 + C3H6", [2.04000E+003, 3.1, 8820])
# Reaction 1634
# H_Abstraction estimate: (Average:) [ C/H3/CO , Cd_pri_rad ]
reaction( "CH3CHO + C3H5-S <=> CH2CHO + C3H6", [1.50600E+002, 3.25, 5193.65])
# Reaction 1635
# H_Abstraction estimate: (Average:) [ C/H3/Ct , Cd_pri_rad ]
reaction( "C3H4-P + C3H5-S <=> C3H3 + C3H6", [1.50600E+002, 3.25, 5193.65])
# Reaction 1636
# H_Abstraction estimate: (Average:) [ O/H/OneDe , Cd_pri_rad ]
reaction( "ethenol + C3H5-S <=> C3H6 + CH2CHO", [1.00000E+000, 3.52, -7480])
# Reaction 1637
# H_Abstraction estimate: (Average:) [ Cd/H/Ct , Cd_pri_rad ]
reaction( "C4H4 + C3H5-S <=> C4H3-I + C3H6", [4.46000E+006, 1.88, 11155.6])
# Reaction 1638
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H5-S + C2H5 <=> C3H6 + C2H4", [4.56000E+014, -0.7, 0])
# Reaction 1639
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_Orad ]
reaction( "C3H5-S + CH3O <=> C3H6 + CH2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 1640
# Disproportionation exact: [ Cd_pri_rad , O_Csrad ]
reaction( "C3H5-S + CH2OH <=> C3H6 + CH2O", [3.01000E+013, 0, 0])
# Reaction 1641
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cdpri_Orad ]
reaction( "C3H5-S + CH2CHO <=> C3H6 + CH2CO", [3.48900E+012, -0.07, 2680.75])
# Reaction 1642
# Disproportionation exact: [ Cd_pri_rad , Cdpri_Csrad ]
reaction( "C3H5-S + C3H5-A <=> C3H6 + C3H4-A", [2.41000E+012, 0, 0])
# Reaction 1643
# Disproportionation exact: [ Cd_pri_rad , O_Csrad ]
reaction( "C3H5-S + SC2H4OH <=> C3H6 + CH3CHO", [3.01000E+013, 0, 0])
# Reaction 1644
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_COrad ]
reaction( "C3H5-S + CH3CO <=> C3H6 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 1645
# Disproportionation estimate: (Average:) [ Cd_pri_rad , C/H2/Nd_Orad ]
reaction( "C3H5-S + C2H5O <=> C3H6 + CH3CHO", [2.42000E+012, 0, 0])
# Reaction 1646
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H5-S + IC3H7 <=> C3H6 + C3H6", [9.12000E+014, -0.7, 0])
# Reaction 1647
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_Cdrad ]
reaction( "C3H5-S + C3H5-T <=> C3H6 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 1648
# ReactionLibrary: Dooley
reaction( "C2H5CHCO + O <=> C3H6 + CO2", [3.20000E+012, 0, -437])
# Reaction 1649
# R_Recombination estimate: (Average:) [ C_rad/H2/Cs , Cd_pri_rad ]
reaction( "C2H5 + HCCO <=> C2H5CHCO", [1.00000E+013, 0, 0])
# Reaction 1650
# ReactionLibrary: Dooley
reaction( "C2H3 + CO <=> C2H3CO", [1.51000E+011, 0, 4810])
# Reaction 1651
# ReactionLibrary: Dooley
reaction( "C2H3CO + O2 <=> CH2CHO + CO2", [5.40000E+020, -2.72, 7000])
# Reaction 1652
# ReactionLibrary: Dooley
reaction( "C2H3CO + O <=> C2H3 + CO2", [1.00000E+014, 0, 0])
# Reaction 1653
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , Orad_O_H ] Ea computed using Evans-Polanyi dHrxn(298K)=-41.4 kcal/mol and alpha=0.01.
reaction( "C2H3CO + HO2 <=> CH3CHCO + O2", [2.89300E+006, 1.86, 12524])
# Reaction 1654
# H_Abstraction estimate: (Average:) [ C/H3/Cd , O_atom_triplet ]
reaction( "CH3CHCO + O <=> C2H3CO + OH", [2.85000E+003, 3.05, 3123])
# Reaction 1655
# H_Abstraction exact: [ C/H3/Cd , H_rad ]
reaction( "CH3CHCO + H <=> C2H3CO + H2", [1.29900E+006, 2.38, 2800])
# Reaction 1656
# H_Abstraction estimate: (Average:) [ C/H3/Cd , O_pri_rad ]
reaction( "CH3CHCO + OH <=> C2H3CO + H2O", [3.62000E+007, 1.75, 1007.5])
# Reaction 1657
# H_Abstraction exact: [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , H2O2 ]
reaction( "C2H3CO + H2O2 <=> CH3CHCO + HO2", [3.51000E-002, 4.22, 9860])
# Reaction 1658
# H_Abstraction estimate: (Average:) [ C/H3/Cd , CH2_triplet ]
reaction( "CH3CHCO + CH2 <=> C2H3CO + CH3", [2.72100E+006, 1.73, 6190])
# Reaction 1659
# H_Abstraction exact: [ C/H3/Cd , C_methyl ]
reaction( "CH3CHCO + CH3 <=> C2H3CO + CH4", [2.41200E+002, 2.92, 7160])
# Reaction 1660
# H_Abstraction estimate: (Average:) [ C/H3/Cd , Ct_rad ]
reaction( "CH3CHCO + C2H <=> C2H3CO + C2H2", [1.80600E+012, 0, 0])
# Reaction 1661
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C2H3/c1-2/h1H,2H2 ]
reaction( "CH3CHCO + C2H3 <=> C2H3CO + C2H4", [2.31900E+013, 0, 7500])
# Reaction 1662
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C2H5/c1-2/h1H2,2H3 ]
reaction( "CH3CHCO + C2H5 <=> C2H3CO + C2H6", [1.68000E+012, 0, 12400])
# Reaction 1663
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "CH3CHCO + C3H3 <=> C2H3CO + C3H4-A", [2.31900E+013, 0, 7500])
# Reaction 1664
# H_Abstraction exact: [ C/H3/Cd , C_rad/H2/Ct ]
reaction( "CH3CHCO + C3H3 <=> C2H3CO + C3H4-P", [2.27400E+013, 0, 18200])
# Reaction 1665
# H_Abstraction estimate: (Average:) [ C/H3/Cd , Cd_rad/Ct ]
reaction( "CH3CHCO + C4H3-I <=> C2H3CO + C4H4", [5.85000E+012, 0, 14200])
# Reaction 1666
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , CO_pri ]
reaction( "C2H3CO + CH2O <=> CH3CHCO + HCO", [6.13000E-002, 3.95, 12220])
# Reaction 1667
# H_Abstraction exact: [ C/H3/Cd , O_rad/NonDeC ]
reaction( "CH3CHCO + CH3O <=> C2H3CO + CH3OH", [7.90200E-001, 3.82, 1630])
# Reaction 1668
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H2/O ]
reaction( "CH3CHCO + CH2OH <=> C2H3CO + CH3OH", [7.07900E+001, 3.14, 13824.6])
# Reaction 1669
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "CH3CHCO + HCCO <=> C2H3CO + CH2CO", [2.31900E+013, 0, 7500])
# Reaction 1670
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , O/H/OneDe ]
reaction( "C2H3CO + ethenol <=> CH3CHCO + CH2CHO", [2.58100E-003, 4.23, 4433.12])
# Reaction 1671
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H2/CO ]
reaction( "CH3CHCO + CH2CHO <=> C2H3CO + CH3CHO", [7.07900E+001, 3.14, 13824.6])
# Reaction 1672
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 ]
reaction( "C2H3CO + C3H6 <=> CH3CHCO + C3H5-A", [1.73400E+013, 0, 21400])
# Reaction 1673
# H_Abstraction exact: [ C/H3/Cd , C_rad/H2/Cs ]
reaction( "CH3CHCO + PC4H9 <=> C2H3CO + C4H10", [1.68000E+012, 0, 12400])
# Reaction 1674
# H_Abstraction exact: [ C/H3/Cd , C_rad/H/NonDeC ]
reaction( "CH3CHCO + SC4H9 <=> C2H3CO + C4H10", [8.61000E+011, 0, 12300])
# Reaction 1675
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H/CsO ]
reaction( "CH3CHCO + SC2H4OH <=> C2H3CO + C2H5OH", [1.17200E-005, 5.02, 3650])
# Reaction 1676
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H/CsO ]
reaction( "CH3CHCO + C2H3O1-2 <=> C2H3CO + C2H4O1-2", [1.17200E-005, 5.02, 3650])
# Reaction 1677
# R_Recombination estimate: (Average:) [ C_rad/H2/Cd , H_rad ]
reaction( "C2H3CO + H <=> CH3CHCO", [5.00000E+013, 0, 0])
# Reaction 1678
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "C2H5 + C2H3CO <=> C2H4 + CH3CHCO", [6.87000E+013, -0.35, -130])
# Reaction 1679
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , C_rad/H2/Cd ]
reaction( "C3H5-T + C2H3CO <=> C3H4-A + CH3CHCO", [4.09600E+013, -0.17, 1997.4])
# Reaction 1680
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cd ]
reaction( "C3H5-A + C2H3CO <=> C3H4-A + CH3CHCO", [8.43000E+010, 0, -260])
# Reaction 1681
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "IC3H7 + C2H3CO <=> C3H6 + CH3CHCO", [1.37400E+014, -0.35, -130])
# Reaction 1682
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , C_rad/H2/Cd ]
reaction( "CH3O + C2H3CO <=> CH2O + CH3CHCO", [4.09600E+013, -0.17, 1997.4])
# Reaction 1683
# Disproportionation exact: [ O_Csrad , C_rad/H2/Cd ]
reaction( "CH2OH + C2H3CO <=> CH2O + CH3CHCO", [1.81000E+013, 0, 0])
# Reaction 1684
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , C_rad/H2/Cd ]
reaction( "CH3CO + C2H3CO <=> CH2CO + CH3CHCO", [4.09600E+013, -0.17, 1997.4])
# Reaction 1685
# Disproportionation estimate: (Average:) [ COpri_Csrad , C_rad/H2/Cd ]
reaction( "CH2CHO + C2H3CO <=> CH2CO + CH3CHCO", [5.65500E+012, -0.03, 877.67])
# Reaction 1686
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , C_rad/H2/Cd ]
reaction( "C2H5O + C2H3CO <=> CH3CHO + CH3CHCO", [1.51400E+011, 0.23, 131.67])
# Reaction 1687
# Disproportionation exact: [ O_Csrad , C_rad/H2/Cd ]
reaction( "SC2H4OH + C2H3CO <=> CH3CHO + CH3CHCO", [1.81000E+013, 0, 0])
# Reaction 1688
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , O/H/NonDeO ]
reaction( "C2H3CO + CH3O2H <=> CH3CHCO + CH3O2", [1.75500E-002, 4.22, 9860])
# Reaction 1689
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "CH3CHCO + C3H2(1) <=> C2H3CO + C3H3", [4.63800E+013, 0, 7500])
# Reaction 1690
# H_Abstraction exact: [ C/H3/Cd , C_rad/H2/Cs ]
reaction( "CH3CHCO + PC2H4OH <=> C2H3CO + C2H5OH", [1.68000E+012, 0, 12400])
# Reaction 1691
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , CO/H/NonDe ]
reaction( "C2H3CO + CH3CHO <=> CH3CHCO + CH3CO", [3.80000E+011, 0, 7210])
# Reaction 1692
# H_Abstraction exact: [ C/H3/Cd , O_rad/NonDeC ]
reaction( "CH3CHCO + C2H5O <=> C2H3CO + C2H5OH", [7.90200E-001, 3.82, 1630])
# Reaction 1693
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cd ]
reaction( "C4H71-3 + C2H3CO <=> C4H612 + CH3CHCO", [8.43000E+010, 0, -260])
# Reaction 1694
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "SC4H9 + C2H3CO <=> C4H8-1 + CH3CHCO", [6.87000E+013, -0.35, -130])
# Reaction 1695
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "PC4H9 + C2H3CO <=> C4H8-1 + CH3CHCO", [2.90000E+012, 0, -130])
# Reaction 1696
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 ]
reaction( "C2H3CO + C4H8-1 <=> CH3CHCO + C4H71-3", [4.78100E-002, 4.07, 10198.3])
# Reaction 1697
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C2H3CO + C4H8-2 <=> CH3CHCO + C4H71-3", [3.46800E+013, 0, 21400])
# Reaction 1698
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "C4H71-3 + C2H3CO <=> C4H6 + CH3CHCO", [6.87000E+013, -0.35, -130])
# Reaction 1699
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "CH3CHCO + C3H5-T <=> C2H3CO + C3H6", [1.65600E+013, 0, 7500])
# Reaction 1700
# H_Abstraction estimate: (Average:) [ C/H3/Cd , OOCH3 ]
reaction( "CH3CHCO + CH3CO3 <=> C2H3CO + CH3CO3H", [1.73500E-003, 4.65, 9780])
# Reaction 1701
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "SC2H4OH + C2H3CO <=> ethenol + CH3CHCO", [6.87000E+013, -0.35, -130])
# Reaction 1702
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "PC2H4OH + C2H3CO <=> ethenol + CH3CHCO", [2.90000E+012, 0, -130])
# Reaction 1703
# H_Abstraction estimate: (Average:) [ C/H3/Cd , Cd_rad/Cd ]
reaction( "CH3CHCO + C4H5-I <=> C2H3CO + C4H6", [5.85000E+012, 0, 14200])
# Reaction 1704
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , C/H3/Cd ]
reaction( "C2H3CO + C4H612 <=> CH3CHCO + C4H5-I", [1.73400E+013, 0, 21400])
# Reaction 1705
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "SC4H9 + C2H3CO <=> C4H8-2 + CH3CHCO", [2.90000E+012, 0, -130])
# Reaction 1706
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "CH3CHCO + C4H3-N <=> C2H3CO + C4H4", [2.31900E+013, 0, 7500])
# Reaction 1707
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "CH3CHCO + C4H5-N <=> C2H3CO + C4H6", [2.31900E+013, 0, 7500])
# Reaction 1708
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "CH3CHCO + C3H5-S <=> C2H3CO + C3H6", [2.31900E+013, 0, 7500])
# Reaction 1709
# R_Recombination estimate: (Average:) [ C_methyl , C_rad/H2/Cd ]
reaction( "CH3 + C2H3CO <=> C2H5CHCO", [1.00000E+013, 0, 0])
# Reaction 1710
# Intra_Disproportionation exact: [ Y_biCyc3 , Y_rad , XH_Rrad ]
reaction( "C3H4OJJ <=> CH3CHCO", [1.13200E+011, 1, 9500])
# Reaction 1711
# R_Addition_MultipleBond exact: [ Cd_Cd , H_rad ]
reaction( "C2H3CO + H <=> C3H4OJJ", [1.21500E+013, 0, 3300])
# Reaction 1712
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/Cs ]
reaction( "C3H4OJJ + PC2H4OH <=> C2H3CO + C2H5OH", [2.26200E+013, -0.03, 877.67])
# Reaction 1713
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H/CsO ]
reaction( "C3H4OJJ + SC2H4OH <=> C2H3CO + C2H5OH", [2.26200E+013, -0.03, 877.67])
# Reaction 1714
# Disproportionation estimate: (Average:) [ XH_Rrad , O_rad/NonDeC ]
reaction( "C3H4OJJ + C2H5O <=> C2H3CO + C2H5OH", [2.26200E+013, -0.03, 877.67])
# Reaction 1715
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/O ]
reaction( "C3H4OJJ + CH2OH <=> C2H3CO + CH3OH", [2.26200E+013, -0.03, 877.67])
# Reaction 1716
# Disproportionation estimate: (Average:) [ XH_Rrad , O_rad/NonDeC ]
reaction( "C3H4OJJ + CH3O <=> C2H3CO + CH3OH", [2.26200E+013, -0.03, 877.67])
# Reaction 1717
# Disproportionation estimate: (Average:) [ XH_Rrad , O_pri_rad ]
reaction( "C3H4OJJ + OH <=> C2H3CO + H2O", [2.26200E+013, -0.03, 877.67])
# Reaction 1718
# Disproportionation estimate: (Average:) [ XH_Rrad , O_atom_triplet ]
reaction( "C3H4OJJ + O <=> C2H3CO + OH", [2.26200E+013, -0.03, 877.67])
# Reaction 1719
# Disproportionation estimate: (Average:) [ XH_Rrad , H_rad ]
reaction( "C3H4OJJ + H <=> C2H3CO + H2", [2.26200E+013, -0.03, 877.67])
# Reaction 1720
# Disproportionation exact: [ XH_Rrad , O2_birad ]
reaction( "C3H4OJJ + O2 <=> C2H3CO + HO2", [2.40000E+012, 0, 0])
# Reaction 1721
# Disproportionation estimate: (Average:) [ XH_Rrad , O_rad/NonDeO ]
reaction( "C3H4OJJ + HO2 <=> C2H3CO + H2O2", [2.26200E+013, -0.03, 877.67])
# Reaction 1722
# Disproportionation estimate: (Average:) [ XH_Rrad , C_methyl ]
reaction( "C3H4OJJ + CH3 <=> C2H3CO + CH4", [2.26200E+013, -0.03, 877.67])
# Reaction 1723
# Disproportionation estimate: (Average:) [ XH_Rrad , Ct_rad ]
reaction( "C3H4OJJ + C2H <=> C2H3CO + C2H2", [2.26200E+013, -0.03, 877.67])
# Reaction 1724
# Disproportionation estimate: (Average:) [ XH_Rrad , Cd_pri_rad ]
reaction( "C3H4OJJ + C2H3 <=> C2H3CO + C2H4", [2.26200E+013, -0.03, 877.67])
# Reaction 1725
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/Cs ]
reaction( "C3H4OJJ + C2H5 <=> C2H3CO + C2H6", [2.26200E+013, -0.03, 877.67])
# Reaction 1726
# Disproportionation estimate: (Average:) [ XH_Rrad , Cd_pri_rad ]
reaction( "C3H4OJJ + C3H3 <=> C2H3CO + C3H4-A", [2.26200E+013, -0.03, 877.67])
# Reaction 1727
# Disproportionation estimate: (Average:) [ XH_Rrad , Cd_pri_rad ]
reaction( "C3H4OJJ + C3H5-S <=> C2H3CO + C3H6", [2.26200E+013, -0.03, 877.67])
# Reaction 1728
# Disproportionation estimate: (Average:) [ XH_Rrad , Cd_rad/NonDeC ]
reaction( "C3H4OJJ + C3H5-T <=> C2H3CO + C3H6", [2.26200E+013, -0.03, 877.67])
# Reaction 1729
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/Cd ]
reaction( "C3H4OJJ + C3H5-A <=> C2H3CO + C3H6", [2.26200E+013, -0.03, 877.67])
# Reaction 1730
# Disproportionation estimate: (Average:) [ XH_Rrad , CO_pri_rad ]
reaction( "C3H4OJJ + HCO <=> C2H3CO + CH2O", [2.26200E+013, -0.03, 877.67])
# Reaction 1731
# Disproportionation estimate: (Average:) [ XH_Rrad , Cd_pri_rad ]
reaction( "C3H4OJJ + HCCO <=> C2H3CO + CH2CO", [2.26200E+013, -0.03, 877.67])
# Reaction 1732
# Disproportionation estimate: (Average:) [ XH_Rrad , CH2_triplet ]
reaction( "C3H4OJJ + CH2 <=> C2H3CO + CH3", [2.26200E+013, -0.03, 877.67])
# Reaction 1733
# Disproportionation estimate: (Average:) [ XH_Rrad , Cd_pri_rad ]
reaction( "C3H4OJJ + C3H2(1) <=> C2H3CO + C3H3", [4.52400E+013, -0.03, 877.67])
# Reaction 1734
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/Cs ]
reaction( "C3H4OJJ + PC4H9 <=> C2H3CO + C4H10", [2.26200E+013, -0.03, 877.67])
# Reaction 1735
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H/NonDeC ]
reaction( "C3H4OJJ + SC4H9 <=> C2H3CO + C4H10", [2.26200E+013, -0.03, 877.67])
# Reaction 1736
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/CO ]
reaction( "C3H4OJJ + CH2CHO <=> C2H3CO + CH3CHO", [2.26200E+013, -0.03, 877.67])
# Reaction 1737
# Disproportionation estimate: (Average:) [ XH_Rrad , CO_rad/NonDe ]
reaction( "C3H4OJJ + CH3CO <=> C2H3CO + CH3CHO", [2.26200E+013, -0.03, 877.67])
# Reaction 1738
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/Ct ]
reaction( "C3H4OJJ + C3H3 <=> C2H3CO + C3H4-P", [2.26200E+013, -0.03, 877.67])
# Reaction 1739
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/Cd ]
reaction( "C3H4OJJ + C2H3CO <=> C2H3CO + CH3CHCO", [2.26200E+013, -0.03, 877.67])
# Reaction 1740
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H/CsO ]
reaction( "C3H4OJJ + C2H3O1-2 <=> C2H3CO + C2H4O1-2", [2.26200E+013, -0.03, 877.67])
# Reaction 1741
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/Cd ]
reaction( "C3H4OJJ + C4H5-I <=> C2H3CO + C4H612", [2.26200E+013, -0.03, 877.67])
# Reaction 1742
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H/OneDeC ]
reaction( "C3H4OJJ + C4H71-3 <=> C2H3CO + C4H8-1", [2.26200E+013, -0.03, 877.67])
# Reaction 1743
# Disproportionation estimate: (Average:) [ XH_Rrad , Cd_pri_rad ]
reaction( "C3H4OJJ + C4H5-N <=> C2H3CO + C4H6", [2.26200E+013, -0.03, 877.67])
# Reaction 1744
# Disproportionation estimate: (Average:) [ XH_Rrad , Cd_rad/OneDe ]
reaction( "C3H4OJJ + C4H5-I <=> C2H3CO + C4H6", [2.26200E+013, -0.03, 877.67])
# Reaction 1745
# Disproportionation estimate: (Average:) [ XH_Rrad , O_rad/NonDeO ]
reaction( "C3H4OJJ + CH3O2 <=> C2H3CO + CH3O2H", [2.26200E+013, -0.03, 877.67])
# Reaction 1746
# Disproportionation estimate: (Average:) [ XH_Rrad , O_rad/NonDeO ]
reaction( "C3H4OJJ + CH3CO3 <=> C2H3CO + CH3CO3H", [2.26200E+013, -0.03, 877.67])
# Reaction 1747
# Disproportionation estimate: (Average:) [ XH_Rrad , O_rad/OneDe ]
reaction( "C3H4OJJ + CH2CHO <=> C2H3CO + ethenol", [2.26200E+013, -0.03, 877.67])
# Reaction 1748
# Disproportionation estimate: (Average:) [ XH_Rrad , Cd_pri_rad ]
reaction( "C3H4OJJ + C4H3-N <=> C2H3CO + C4H4", [2.26200E+013, -0.03, 877.67])
# Reaction 1749
# Disproportionation estimate: (Average:) [ XH_Rrad , Cd_rad/OneDe ]
reaction( "C3H4OJJ + C4H3-I <=> C2H3CO + C4H4", [2.26200E+013, -0.03, 877.67])
# Reaction 1750
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/Cd ]
reaction( "C3H4OJJ + C4H71-3 <=> C2H3CO + C4H8-2", [2.26200E+013, -0.03, 877.67])
# Reaction 1751
# R_Addition_MultipleBond estimate: (Average:) [ Cd/H2_Cd/H2 , Y_rad_birad ] Warning: Ea raised by 52.0 from 3.2 to dHrxn(298K)=55.3 kcal/mol.
reaction( "C2H4 + CO <=> C3H4OJJ", [1.08900E+008, 1.34, 55264.9])
# Reaction 1752
# R_Addition_MultipleBond estimate: (Average:) [ Y_rad_birad , Cd/H2_Ck ]
reaction( "CH2 + CH2CO <=> C3H4OJJ", [1.08900E+008, 1.34, 3234.43])
# Reaction 1753
# ReactionLibrary: Dooley
reaction( "C2H3 + HCO <=> C2H3CHO", [1.81000E+013, 0, 0])
# Reaction 1754
# ReactionLibrary: Dooley
reaction( "C2H3CHO + H <=> C2H4 + HCO", [2.00000E+013, 0, 3500])
# Reaction 1755
# ReactionLibrary: Dooley
reaction( "C2H3CHO + O <=> CH2CO + HCO + H", [5.00000E+007, 1.76, 76])
# Reaction 1756
# ReactionLibrary: Dooley
reaction( "C3H5-A + O <=> C2H3CHO + H", [6.00000E+013, 0, 0])
# Reaction 1757
# ReactionLibrary: Dooley
reaction( "C3H5-A + OH <=> C2H3CHO + H + H", [1.60000E+020, -1.56, 26330])
# Reaction 1758
# For the above reaction, deltaHrxn(T=298K) = +38.7 kcal/mol
# ReactionLibrary: Dooley
reaction( "C3H5-A + O2 <=> C2H3CHO + OH", [2.47000E+013, -0.45, 23017])
# Reaction 1759
# For the above reaction, deltaHrxn(T=298K) = -46.7 kcal/mol
# ReactionLibrary: Dooley
reaction( "C4H71-3 + O <=> C2H3CHO + CH3", [6.03000E+013, 0, 0])
# Reaction 1760
# ReactionLibrary: Dooley
reaction( "C4H5-N + O2 <=> HCO + C2H3CHO", [9.20000E+016, -1.39, 1010])
# Reaction 1761
# ReactionLibrary: Dooley
reaction( "C2H3CHO + H <=> C2H3CO + H2", [1.34000E+013, 0, 3300])
# Reaction 1762
# ReactionLibrary: Dooley
reaction( "C2H3CHO + O <=> C2H3CO + OH", [5.94000E+012, 0, 1868])
# Reaction 1763
# ReactionLibrary: Dooley
reaction( "C2H3CHO + OH <=> C2H3CO + H2O", [9.24000E+006, 1.5, -962])
# Reaction 1764
# ReactionLibrary: Dooley
reaction( "C2H3CHO + O2 <=> C2H3CO + HO2", [1.00500E+013, 0, 40700])
# Reaction 1765
# ReactionLibrary: Dooley
reaction( "C2H3CHO + HO2 <=> C2H3CO + H2O2", [3.01000E+012, 0, 11920])
# Reaction 1766
# ReactionLibrary: Dooley
reaction( "C2H3CHO + CH3 <=> C2H3CO + CH4", [2.60800E+006, 1.78, 5911])
# Reaction 1767
# ReactionLibrary: Dooley
reaction( "C2H3CHO + C2H3 <=> C2H3CO + C2H4", [1.74000E+012, 0, 8440])
# Reaction 1768
# ReactionLibrary: Dooley
reaction( "C2H3CHO + CH3O <=> C2H3CO + CH3OH", [1.00000E+012, 0, 3300])
# Reaction 1769
# ReactionLibrary: Dooley
reaction( "C2H3CHO + CH3O2 <=> C2H3CO + CH3O2H", [3.01000E+012, 0, 11920])
# Reaction 1770
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , CO/H/OneDe ]
reaction( "PC2H4OH + C2H3CHO <=> C2H5OH + C2H3CO", [3.80000E+011, 0, 7210])
# Reaction 1771
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , CO/H/OneDe ]
reaction( "SC2H4OH + C2H3CHO <=> C2H5OH + C2H3CO", [8.39000E+004, 1.96, 5696.67])
# Reaction 1772
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , CO/H/OneDe ]
reaction( "C2H5O + C2H3CHO <=> C2H5OH + C2H3CO", [3.01000E+012, 0, 11920])
# Reaction 1773
# H_Abstraction estimate: (Average:) [ C_rad/H2/O , CO/H/OneDe ]
reaction( "CH2OH + C2H3CHO <=> CH3OH + C2H3CO", [3.80000E+011, 0, 7210])
# Reaction 1774
# H_Abstraction estimate: (Average:) [ Ct_rad , CO/H/OneDe ] Ea computed using Evans-Polanyi dHrxn(298K)=-42.0 kcal/mol and alpha=0.01.
reaction( "C2H + C2H3CHO <=> C2H2 + C2H3CO", [2.89300E+006, 1.86, 12518])
# Reaction 1775
# H_Abstraction estimate: (Average:) [ InChI=1/C2H5/c1-2/h1H2,2H3 , CO/H/OneDe ]
reaction( "C2H5 + C2H3CHO <=> C2H6 + C2H3CO", [3.80000E+011, 0, 7210])
# Reaction 1776
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , CO/H/OneDe ]
reaction( "C3H3 + C2H3CHO <=> C3H4-A + C2H3CO", [2.71000E+003, 2.81, 5860])
# Reaction 1777
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , CO/H/OneDe ]
reaction( "C3H5-S + C2H3CHO <=> C3H6 + C2H3CO", [2.71000E+003, 2.81, 5860])
# Reaction 1778
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , CO/H/OneDe ]
reaction( "C3H5-T + C2H3CHO <=> C3H6 + C2H3CO", [2.71000E+003, 2.81, 5860])
# Reaction 1779
# H_Abstraction estimate: (Average:) [ InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 , CO_rad/OneDe ]
reaction( "C3H6 + C2H3CO <=> C3H5-A + C2H3CHO", [9.06000E+003, 2.75, 17530])
# Reaction 1780
# H_Abstraction estimate: (Average:) [ CO_pri , CO_rad/OneDe ]
reaction( "CH2O + C2H3CO <=> HCO + C2H3CHO", [1.81000E+011, 0, 12920])
# Reaction 1781
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , CO/H/OneDe ]
reaction( "HCCO + C2H3CHO <=> CH2CO + C2H3CO", [2.71000E+003, 2.81, 5860])
# Reaction 1782
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , CO/H/OneDe ]
reaction( "C3H2(1) + C2H3CHO <=> C3H3 + C2H3CO", [5.42000E+003, 2.81, 5860])
# Reaction 1783
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , CO/H/OneDe ]
reaction( "PC4H9 + C2H3CHO <=> C4H10 + C2H3CO", [3.80000E+011, 0, 7210])
# Reaction 1784
# H_Abstraction estimate: (Average:) [ C_rad/H/NonDeC , CO/H/OneDe ]
reaction( "SC4H9 + C2H3CHO <=> C4H10 + C2H3CO", [8.39000E+004, 1.96, 5696.67])
# Reaction 1785
# H_Abstraction estimate: (Average:) [ C_rad/H2/CO , CO/H/OneDe ]
reaction( "CH2CHO + C2H3CHO <=> CH3CHO + C2H3CO", [3.80000E+011, 0, 7210])
# Reaction 1786
# H_Abstraction estimate: (Average:) [ CO/H/NonDe , CO_rad/OneDe ]
reaction( "CH3CHO + C2H3CO <=> CH3CO + C2H3CHO", [9.05000E+010, 0, 12920])
# Reaction 1787
# H_Abstraction estimate: (Average:) [ C_rad/H2/Ct , CO/H/OneDe ]
reaction( "C3H3 + C2H3CHO <=> C3H4-P + C2H3CO", [3.80000E+011, 0, 7210])
# Reaction 1788
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h3H,1-2H2 , CO/H/OneDe ]
reaction( "C2H3CO + C2H3CHO <=> CH3CHCO + C2H3CO", [3.80000E+011, 0, 7210])
# Reaction 1789
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , CO/H/OneDe ]
reaction( "C2H3O1-2 + C2H3CHO <=> C2H4O1-2 + C2H3CO", [8.39000E+004, 1.96, 5696.67])
# Reaction 1790
# H_Abstraction estimate: (Average:) [ C/H3/Cd , CO_rad/OneDe ]
reaction( "C4H612 + C2H3CO <=> C4H5-I + C2H3CHO", [9.06000E+003, 2.75, 17530])
# Reaction 1791
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , CO_rad/OneDe ]
reaction( "C4H8-1 + C2H3CO <=> C4H71-3 + C2H3CHO", [1.22300E+004, 2.76, 14735])
# Reaction 1792
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , CO/H/OneDe ]
reaction( "C4H5-N + C2H3CHO <=> C4H6 + C2H3CO", [2.71000E+003, 2.81, 5860])
# Reaction 1793
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , CO/H/OneDe ]
reaction( "C4H5-I + C2H3CHO <=> C4H6 + C2H3CO", [2.71000E+003, 2.81, 5860])
# Reaction 1794
# H_Abstraction estimate: (Average:) [ OOCH3 , CO/H/OneDe ]
reaction( "CH3CO3 + C2H3CHO <=> CH3CO3H + C2H3CO", [3.01000E+012, 0, 11920])
# Reaction 1795
# H_Abstraction estimate: (Average:) [ O/H/OneDe , CO_rad/OneDe ]
reaction( "ethenol + C2H3CO <=> C2H3CHO + CH2CHO", [9.56900E-004, 4.45, 540])
# Reaction 1796
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , CO/H/OneDe ]
reaction( "C4H3-N + C2H3CHO <=> C4H4 + C2H3CO", [2.71000E+003, 2.81, 5860])
# Reaction 1797
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , CO/H/OneDe ]
reaction( "C4H3-I + C2H3CHO <=> C4H4 + C2H3CO", [2.71000E+003, 2.81, 5860])
# Reaction 1798
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ , CO_rad/OneDe ]
reaction( "C4H8-2 + C2H3CO <=> C4H71-3 + C2H3CHO", [1.81200E+004, 2.75, 17530])
# Reaction 1799
# R_Recombination estimate: (Average:) [ CO_rad/OneDe , H_rad ]
reaction( "C2H3CO + H <=> C2H3CHO", [1.00000E+013, 0, 0])
# Reaction 1800
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , Cmethyl_Csrad ]
reaction( "C2H3CO + C2H5 <=> C2H3CHO + C2H4", [4.09600E+013, -0.17, 1997.4])
# Reaction 1801
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , Cmethyl_Orad ]
reaction( "C2H3CO + CH3O <=> C2H3CHO + CH2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 1802
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , O_Csrad ]
reaction( "C2H3CO + CH2OH <=> C2H3CHO + CH2O", [1.81000E+014, 0, 0])
# Reaction 1803
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , Cdpri_Orad ]
reaction( "C2H3CO + CH2CHO <=> C2H3CHO + CH2CO", [3.48900E+012, -0.07, 2680.75])
# Reaction 1804
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , Cdpri_Csrad ]
reaction( "C2H3CO + C3H5-A <=> C2H3CHO + C3H4-A", [3.48900E+012, -0.07, 2680.75])
# Reaction 1805
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , C/H2/Nd_Csrad ]
reaction( "C2H3CO + PC4H9 <=> C2H3CHO + C4H8-1", [4.38000E+012, 0.04, 2496.94])
# Reaction 1806
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , Cmethyl_Csrad ]
reaction( "C2H3CO + SC4H9 <=> C2H3CHO + C4H8-1", [4.09600E+013, -0.17, 1997.4])
# Reaction 1807
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , C/H2/Nd_Csrad ]
reaction( "C2H3CO + SC4H9 <=> C2H3CHO + C4H8-2", [4.38000E+012, 0.04, 2496.94])
# Reaction 1808
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , Cmethyl_Csrad ]
reaction( "C2H3CO + SC2H4OH <=> C2H3CHO + ethenol", [4.09600E+013, -0.17, 1997.4])
# Reaction 1809
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , O_Csrad ]
reaction( "C2H3CO + SC2H4OH <=> C2H3CHO + CH3CHO", [1.81000E+014, 0, 0])
# Reaction 1810
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , C/H2/Nd_Csrad ]
reaction( "C2H3CO + PC2H4OH <=> C2H3CHO + ethenol", [4.38000E+012, 0.04, 2496.94])
# Reaction 1811
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , Cmethyl_COrad ]
reaction( "C2H3CO + CH3CO <=> C2H3CHO + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 1812
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , C/H2/Nd_Orad ]
reaction( "C2H3CO + C2H5O <=> C2H3CHO + CH3CHO", [4.38000E+012, 0.04, 2496.94])
# Reaction 1813
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , Cmethyl_Csrad ]
reaction( "C2H3CO + IC3H7 <=> C2H3CHO + C3H6", [8.19200E+013, -0.17, 1997.4])
# Reaction 1814
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , Cdpri_Csrad ]
reaction( "C2H3CO + C4H71-3 <=> C2H3CHO + C4H612", [3.48900E+012, -0.07, 2680.75])
# Reaction 1815
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , Cmethyl_Csrad ]
reaction( "C2H3CO + C4H71-3 <=> C2H3CHO + C4H6", [4.09600E+013, -0.17, 1997.4])
# Reaction 1816
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , Cmethyl_Cdrad ]
reaction( "C2H3CO + C3H5-T <=> C2H3CHO + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 1817
# Disproportionation estimate: (Average:) [ CO_rad/OneDe , XH_Rrad ]
reaction( "C2H3CO + C3H4OJJ <=> C2H3CHO + C2H3CO", [2.26200E+013, -0.03, 877.67])
# Reaction 1818
# Intra_Disproportionation exact: [ Y_biCyc3 , Y_rad , XH_Rrad ]
reaction( "C3H4OJJ <=> C2H3CHO", [1.13200E+011, 1, 9500])
# Reaction 1819
# H_Abstraction estimate: (Average:) [ CO/H/OneDe , CH2_triplet ]
reaction( "C2H3CHO + CH2 <=> C2H3CO + CH3", [3.02000E+009, 0, 0])
# Reaction 1820
# 1,2_Insertion estimate: (Average:) [ Cd_pri , CO_birad ]
reaction( "C2H4 + CO <=> C2H3CHO", [5.92000E+004, 2.37, 72970])
# Reaction 1821
# R_Addition_COm estimate: (Average:) [ COm , C_rad/H/CsO ]
reaction( "CO + SC2H4OH <=> C3H5O2J", [8.61000E+007, 1.36, 4800])
# Reaction 1822
# R_Addition_MultipleBond estimate: (Average:) [ Cd/H/Nd_Ck , O_pri_rad ]
reaction( "CH3CHCO + OH <=> C3H5O2J", [3.05800E+007, 1.3, 8501.67])
# Reaction 1823
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cs ]
reaction( "C3H4JJ + PC2H4OH <=> C3H3 + C2H5OH", [9.64000E+011, 0, -130])
# Reaction 1824
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H/CsO ]
reaction( "C3H4JJ + SC2H4OH <=> C3H3 + C2H5OH", [4.58000E+012, -0.35, -130])
# Reaction 1825
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , O_rad/NonDeC ]
reaction( "C3H4JJ + C2H5O <=> C3H3 + C2H5OH", [6.03000E+012, 0, 0])
# Reaction 1826
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Orad_O_H ] Ea computed using Evans-Polanyi dHrxn(298K)=-62.3 kcal/mol and alpha=0.01.
reaction( "C3H4JJ + HO2 <=> C3H5-A + O2", [2.89300E+006, 1.86, 12334.1])
# Reaction 1827
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H2/O ]
reaction( "C3H4JJ + CH2OH <=> C3H3 + CH3OH", [2.85100E+011, 0, -195])
# Reaction 1828
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , O_rad/NonDeC ]
reaction( "C3H4JJ + CH3O <=> C3H3 + CH3OH", [6.03000E+012, 0, 0])
# Reaction 1829
# Disproportionation exact: [ Cdpri_Csrad , O_pri_rad ]
reaction( "C3H4JJ + OH <=> C3H3 + H2O", [6.03000E+012, 0, 0])
# Reaction 1830
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H2/Ct ]
reaction( "C3H4JJ + C3H3 <=> C3H3 + C3H4-P", [2.85100E+011, 0, -195])
# Reaction 1831
# Intra_Disproportionation exact: [ Y_biCyc3 , Y_rad , XH_Rrad ]
reaction( "C3H4JJ <=> C3H4-P", [5.66000E+010, 1, 9500])
# Reaction 1832
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H2/CsO ]
reaction( "C3H4JJ + C2H5OH <=> C3H5-A + SC2H4OH", [1.00400E+002, 3.25, 5193.65])
# Reaction 1833
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H2/CsO ]
reaction( "C3H4JJ + C2H4O1-2 <=> C3H5-A + C2H3O1-2", [2.00800E+002, 3.25, 5193.65])
# Reaction 1834
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cd ]
reaction( "C3H4JJ + C2H3CO <=> C3H3 + CH3CHCO", [8.43000E+010, 0, -260])
# Reaction 1835
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "C3H4JJ + CH3O2H <=> C3H5-A + CH3O2", [1.00000E+000, 3.52, -7480])
# Reaction 1836
# H_Abstraction exact: [ Cd_pri_rad , Cd_pri ]
reaction( "C3H4JJ + C3H3 <=> C3H5-A + C3H2(1)", [2.94000E+013, 0, 13100])
# Reaction 1837
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , C/H3/Cs ]
reaction( "C3H4JJ + C2H5OH <=> C3H5-A + PC2H4OH", [1.50600E+002, 3.25, 5193.65])
# Reaction 1838
# H_Abstraction exact: [ Cd_pri_rad , CO/H/NonDe ]
reaction( "C3H4JJ + CH3CHO <=> C3H5-A + CH3CO", [8.13000E+010, 0, 3680])
# Reaction 1839
# H_Abstraction exact: [ Cd_pri_rad , O/H/NonDeC ]
reaction( "C3H4JJ + C2H5OH <=> C3H5-A + C2H5O", [1.44000E+001, 3.1, 6940])
# Reaction 1840
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H/CsO ]
reaction( "C3H4JJ + C2H3O1-2 <=> C3H3 + C2H4O1-2", [4.58000E+012, -0.35, -130])
# Reaction 1841
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cd ]
reaction( "C3H4JJ + C4H5-I <=> C3H3 + C4H612", [8.43000E+010, 0, -260])
# Reaction 1842
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + C3H4JJ <=> C4H612 + C3H5-A", [2.41000E+012, 0, 0])
# Reaction 1843
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , C_rad/H/OneDeC ]
reaction( "C3H4JJ + C4H71-3 <=> C3H3 + C4H8-1", [4.58000E+012, -0.35, -130])
# Reaction 1844
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C3H4JJ <=> C4H8-1 + C3H5-A", [4.56000E+014, -0.7, 0])
# Reaction 1845
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "PC4H9 + C3H4JJ <=> C4H8-1 + C3H5-A", [2.42000E+012, 0, 0])
# Reaction 1846
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 ]
reaction( "C3H4JJ + C4H8-1 <=> C3H5-A + C4H71-3", [1.00400E+002, 3.25, 5193.65])
# Reaction 1847
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C3H4JJ + C4H8-2 <=> C3H5-A + C4H71-3", [4.63800E+013, 0, 7500])
# Reaction 1848
# R_Recombination exact: [ Cd_pri_rad , C_methyl ]
reaction( "C3H4JJ + CH3 <=> C4H71-3", [7.23000E+013, 0, 0])
# Reaction 1849
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C3H4JJ + C4H5-N <=> C3H3 + C4H6", [2.41000E+012, 0, 0])
# Reaction 1850
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , Cd_rad/OneDe ]
reaction( "C3H4JJ + C4H5-I <=> C3H3 + C4H6", [2.41000E+012, 0, 0])
# Reaction 1851
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "C4H71-3 + C3H4JJ <=> C4H6 + C3H5-A", [4.56000E+014, -0.7, 0])
# Reaction 1852
# H_Abstraction exact: [ Cd_pri_rad , Cd/H/NonDeC ]
reaction( "C3H4JJ + C3H6 <=> C3H5-A + C3H5-T", [8.42000E-001, 3.5, 9670])
# Reaction 1853
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , O_rad/NonDeO ]
reaction( "C3H4JJ + CH3O2 <=> C3H3 + CH3O2H", [6.03000E+012, 0, 0])
# Reaction 1854
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , O/H/NonDeO ]
reaction( "C3H4JJ + CH3CO3H <=> C3H5-A + CH3CO3", [1.00000E+000, 3.52, -7480])
# Reaction 1855
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , O_rad/NonDeO ]
reaction( "C3H4JJ + CH3CO3 <=> C3H3 + CH3CO3H", [6.03000E+012, 0, 0])
# Reaction 1856
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , O_rad/OneDe ]
reaction( "C3H4JJ + CH2CHO <=> C3H3 + ethenol", [6.03000E+012, 0, 0])
# Reaction 1857
# Disproportionation exact: [ Cmethyl_Csrad , Cd_pri_rad ]
reaction( "SC2H4OH + C3H4JJ <=> ethenol + C3H5-A", [4.56000E+014, -0.7, 0])
# Reaction 1858
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "PC2H4OH + C3H4JJ <=> ethenol + C3H5-A", [2.42000E+012, 0, 0])
# Reaction 1859
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , Cd/H/Cd ]
reaction( "C3H4JJ + C4H6 <=> C3H5-A + C4H5-I", [8.91900E+006, 1.88, 11155.6])
# Reaction 1860
# H_Abstraction exact: [ Cd_pri_rad , C/H3/Cd ]
reaction( "C3H4JJ + C4H612 <=> C3H5-A + C4H5-I", [2.31900E+013, 0, 7500])
# Reaction 1861
# Disproportionation exact: [ Cdpri_Csrad , Cd_pri_rad ]
reaction( "C3H4JJ + C4H3-N <=> C3H3 + C4H4", [2.41000E+012, 0, 0])
# Reaction 1862
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , Cd_rad/OneDe ]
reaction( "C3H4JJ + C4H3-I <=> C3H3 + C4H4", [2.41000E+012, 0, 0])
# Reaction 1863
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cd ]
reaction( "C3H4JJ + C4H71-3 <=> C3H3 + C4H8-2", [8.43000E+010, 0, -260])
# Reaction 1864
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "SC4H9 + C3H4JJ <=> C4H8-2 + C3H5-A", [2.42000E+012, 0, 0])
# Reaction 1865
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "C3H5-A + C4H3-N <=> C3H4JJ + C4H4", [2.94000E+013, 0, 13100])
# Reaction 1866
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "C3H5-A + C4H5-N <=> C3H4JJ + C4H6", [2.94000E+013, 0, 13100])
# Reaction 1867
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cd , Orad_O_H ] Ea computed using Evans-Polanyi dHrxn(298K)=-38.8 kcal/mol and alpha=0.01.
reaction( "C3H4JJ + HO2 <=> C3H5-S + O2", [2.89300E+006, 1.86, 12547.4])
# Reaction 1868
# H_Abstraction estimate: (Average:) [ C/H3/Cd , O_atom_triplet ]
reaction( "C3H5-S + O <=> C3H4JJ + OH", [2.85000E+003, 3.05, 3123])
# Reaction 1869
# H_Abstraction exact: [ C/H3/Cd , H_rad ]
reaction( "C3H5-S + H <=> C3H4JJ + H2", [1.29900E+006, 2.38, 2800])
# Reaction 1870
# H_Abstraction estimate: (Average:) [ C/H3/Cd , O_pri_rad ]
reaction( "C3H5-S + OH <=> C3H4JJ + H2O", [3.62000E+007, 1.75, 1007.5])
# Reaction 1871
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cd , H2O2 ]
reaction( "C3H4JJ + H2O2 <=> C3H5-S + HO2", [3.51000E-002, 4.22, 9860])
# Reaction 1872
# H_Abstraction estimate: (Average:) [ C/H3/Cd , CH2_triplet ]
reaction( "C3H5-S + CH2 <=> C3H4JJ + CH3", [2.72100E+006, 1.73, 6190])
# Reaction 1873
# H_Abstraction exact: [ C/H3/Cd , C_methyl ]
reaction( "C3H5-S + CH3 <=> C3H4JJ + CH4", [2.41200E+002, 2.92, 7160])
# Reaction 1874
# H_Abstraction estimate: (Average:) [ C/H3/Cd , Ct_rad ]
reaction( "C3H5-S + C2H <=> C3H4JJ + C2H2", [1.80600E+012, 0, 0])
# Reaction 1875
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C2H3/c1-2/h1H,2H2 ]
reaction( "C3H5-S + C2H3 <=> C3H4JJ + C2H4", [2.31900E+013, 0, 7500])
# Reaction 1876
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C2H5/c1-2/h1H2,2H3 ]
reaction( "C3H5-S + C2H5 <=> C3H4JJ + C2H6", [1.68000E+012, 0, 12400])
# Reaction 1877
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "C3H5-S + C3H3 <=> C3H4JJ + C3H4-A", [2.31900E+013, 0, 7500])
# Reaction 1878
# H_Abstraction exact: [ C/H3/Cd , C_rad/H2/Ct ]
reaction( "C3H5-S + C3H3 <=> C3H4JJ + C3H4-P", [2.27400E+013, 0, 18200])
# Reaction 1879
# H_Abstraction estimate: (Average:) [ C/H3/Cd , Cd_rad/Ct ]
reaction( "C3H5-S + C4H3-I <=> C3H4JJ + C4H4", [5.85000E+012, 0, 14200])
# Reaction 1880
# H_Abstraction exact: [ C_rad/H2/Cd , CO_pri ]
reaction( "C3H4JJ + CH2O <=> C3H5-S + HCO", [6.13000E-002, 3.95, 12220])
# Reaction 1881
# H_Abstraction exact: [ C/H3/Cd , O_rad/NonDeC ]
reaction( "C3H5-S + CH3O <=> C3H4JJ + CH3OH", [7.90200E-001, 3.82, 1630])
# Reaction 1882
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H2/O ]
reaction( "C3H5-S + CH2OH <=> C3H4JJ + CH3OH", [7.07900E+001, 3.14, 13824.6])
# Reaction 1883
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "C3H5-S + HCCO <=> C3H4JJ + CH2CO", [2.31900E+013, 0, 7500])
# Reaction 1884
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cd , O/H/OneDe ]
reaction( "C3H4JJ + ethenol <=> C3H5-S + CH2CHO", [2.58100E-003, 4.23, 4433.12])
# Reaction 1885
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H2/CO ]
reaction( "C3H5-S + CH2CHO <=> C3H4JJ + CH3CHO", [7.07900E+001, 3.14, 13824.6])
# Reaction 1886
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C3H5/c1-3-2/h3H,1-2H2 ]
reaction( "C3H5-S + C3H5-A <=> C3H4JJ + C3H6", [1.73400E+013, 0, 21400])
# Reaction 1887
# H_Abstraction exact: [ C/H3/Cd , C_rad/H2/Cs ]
reaction( "C3H5-S + PC4H9 <=> C3H4JJ + C4H10", [1.68000E+012, 0, 12400])
# Reaction 1888
# H_Abstraction exact: [ C/H3/Cd , C_rad/H/NonDeC ]
reaction( "C3H5-S + SC4H9 <=> C3H4JJ + C4H10", [8.61000E+011, 0, 12300])
# Reaction 1889
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H/CsO ]
reaction( "C3H5-S + SC2H4OH <=> C3H4JJ + C2H5OH", [1.17200E-005, 5.02, 3650])
# Reaction 1890
# H_Abstraction estimate: (Average:) [ C/H3/Cd , C_rad/H/CsO ]
reaction( "C3H5-S + C2H3O1-2 <=> C3H4JJ + C2H4O1-2", [1.17200E-005, 5.02, 3650])
# Reaction 1891
# H_Abstraction exact: [ C_rad/H2/Cd , O/H/NonDeO ]
reaction( "C3H4JJ + CH3O2H <=> C3H5-S + CH3O2", [1.75500E-002, 4.22, 9860])
# Reaction 1892
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "C3H5-S + C3H2(1) <=> C3H4JJ + C3H3", [4.63800E+013, 0, 7500])
# Reaction 1893
# H_Abstraction exact: [ C/H3/Cd , C_rad/H2/Cs ]
reaction( "C3H5-S + PC2H4OH <=> C3H4JJ + C2H5OH", [1.68000E+012, 0, 12400])
# Reaction 1894
# H_Abstraction estimate: (Average:) [ C/H3/Cd , CO_rad/NonDe ]
reaction( "C3H5-S + CH3CO <=> C3H4JJ + CH3CHO", [9.06000E+003, 2.75, 17530])
# Reaction 1895
# H_Abstraction exact: [ C/H3/Cd , O_rad/NonDeC ]
reaction( "C3H5-S + C2H5O <=> C3H4JJ + C2H5OH", [7.90200E-001, 3.82, 1630])
# Reaction 1896
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cd , InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 ]
reaction( "C3H4JJ + C4H8-1 <=> C3H5-S + C4H71-3", [4.78100E-002, 4.07, 10198.3])
# Reaction 1897
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cd , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "C3H4JJ + C4H8-2 <=> C3H5-S + C4H71-3", [3.46800E+013, 0, 21400])
# Reaction 1898
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "C3H5-S + C3H5-T <=> C3H4JJ + C3H6", [1.65600E+013, 0, 7500])
# Reaction 1899
# H_Abstraction estimate: (Average:) [ C/H3/Cd , OOCH3 ]
reaction( "C3H5-S + CH3CO3 <=> C3H4JJ + CH3CO3H", [1.73500E-003, 4.65, 9780])
# Reaction 1900
# H_Abstraction estimate: (Average:) [ C/H3/Cd , Cd_rad/Cd ]
reaction( "C3H5-S + C4H5-I <=> C3H4JJ + C4H6", [5.85000E+012, 0, 14200])
# Reaction 1901
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C3H5/c1-3-2/h3H,1-2H2 ]
reaction( "C3H5-S + C4H5-I <=> C3H4JJ + C4H612", [1.73400E+013, 0, 21400])
# Reaction 1902
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "C3H5-S + C4H3-N <=> C3H4JJ + C4H4", [2.31900E+013, 0, 7500])
# Reaction 1903
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "C3H5-S + C4H5-N <=> C3H4JJ + C4H6", [2.31900E+013, 0, 7500])
# Reaction 1904
# H_Abstraction exact: [ C/H3/Cd , Cd_pri_rad ]
reaction( "C3H5-S + C3H5-S <=> C3H4JJ + C3H6", [2.31900E+013, 0, 7500])
# Reaction 1905
# R_Recombination estimate: (Average:) [ C_rad/H2/Cd , H_rad ]
reaction( "C3H4JJ + H <=> C3H5-S", [5.00000E+013, 0, 0])
# Reaction 1906
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "C2H5 + C3H4JJ <=> C2H4 + C3H5-S", [6.87000E+013, -0.35, -130])
# Reaction 1907
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , C_rad/H2/Cd ]
reaction( "C3H5-T + C3H4JJ <=> C3H4-A + C3H5-S", [4.09600E+013, -0.17, 1997.4])
# Reaction 1908
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cd ]
reaction( "C3H5-A + C3H4JJ <=> C3H4-A + C3H5-S", [8.43000E+010, 0, -260])
# Reaction 1909
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "IC3H7 + C3H4JJ <=> C3H6 + C3H5-S", [1.37400E+014, -0.35, -130])
# Reaction 1910
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , C_rad/H2/Cd ]
reaction( "CH3O + C3H4JJ <=> CH2O + C3H5-S", [4.09600E+013, -0.17, 1997.4])
# Reaction 1911
# Disproportionation exact: [ O_Csrad , C_rad/H2/Cd ]
reaction( "CH2OH + C3H4JJ <=> CH2O + C3H5-S", [1.81000E+013, 0, 0])
# Reaction 1912
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , C_rad/H2/Cd ]
reaction( "CH3CO + C3H4JJ <=> CH2CO + C3H5-S", [4.09600E+013, -0.17, 1997.4])
# Reaction 1913
# Disproportionation estimate: (Average:) [ COpri_Csrad , C_rad/H2/Cd ]
reaction( "CH2CHO + C3H4JJ <=> CH2CO + C3H5-S", [5.65500E+012, -0.03, 877.67])
# Reaction 1914
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cd ]
reaction( "C3H4JJ + C3H4JJ <=> C3H3 + C3H5-S", [8.43000E+010, 0, -260])
# Reaction 1915
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , C_rad/H2/Cd ]
reaction( "C2H5O + C3H4JJ <=> CH3CHO + C3H5-S", [1.51400E+011, 0.23, 131.67])
# Reaction 1916
# Disproportionation exact: [ O_Csrad , C_rad/H2/Cd ]
reaction( "SC2H4OH + C3H4JJ <=> CH3CHO + C3H5-S", [1.81000E+013, 0, 0])
# Reaction 1917
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cd ]
reaction( "C4H71-3 + C3H4JJ <=> C4H612 + C3H5-S", [8.43000E+010, 0, -260])
# Reaction 1918
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "SC4H9 + C3H4JJ <=> C4H8-1 + C3H5-S", [6.87000E+013, -0.35, -130])
# Reaction 1919
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "PC4H9 + C3H4JJ <=> C4H8-1 + C3H5-S", [2.90000E+012, 0, -130])
# Reaction 1920
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "C4H71-3 + C3H4JJ <=> C4H6 + C3H5-S", [6.87000E+013, -0.35, -130])
# Reaction 1921
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cd ]
reaction( "SC2H4OH + C3H4JJ <=> ethenol + C3H5-S", [6.87000E+013, -0.35, -130])
# Reaction 1922
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "PC2H4OH + C3H4JJ <=> ethenol + C3H5-S", [2.90000E+012, 0, -130])
# Reaction 1923
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "SC4H9 + C3H4JJ <=> C4H8-2 + C3H5-S", [2.90000E+012, 0, -130])
# Reaction 1924
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , CO/H/OneDe ]
reaction( "C3H4JJ + C2H3CHO <=> C3H5-A + C2H3CO", [2.71000E+003, 2.81, 5860])
# Reaction 1925
# H_Abstraction estimate: (Average:) [ C/H3/Cd , CO_rad/OneDe ]
reaction( "C3H5-S + C2H3CO <=> C3H4JJ + C2H3CHO", [9.06000E+003, 2.75, 17530])
# Reaction 1926
# H_Abstraction exact: [ Cd_pri_rad , C/H3/Cd ]
reaction( "C3H4JJ + CH3CHCO <=> C3H5-A + C2H3CO", [2.31900E+013, 0, 7500])
# Reaction 1927
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C3H5/c1-3-2/h3H,1-2H2 ]
reaction( "C3H5-S + C2H3CO <=> C3H4JJ + CH3CHCO", [1.73400E+013, 0, 21400])
# Reaction 1928
# Disproportionation estimate: (Average:) [ XH_Rrad , Cd_pri_rad ]
reaction( "C3H4OJJ + C3H4JJ <=> C2H3CO + C3H5-A", [2.26200E+013, -0.03, 877.67])
# Reaction 1929
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/Cd ]
reaction( "C3H4OJJ + C3H4JJ <=> C2H3CO + C3H5-S", [2.26200E+013, -0.03, 877.67])
# Reaction 1930
# Disproportionation estimate: (Average:) [ Cdpri_Csrad , CO_rad/OneDe ]
reaction( "C3H4JJ + C2H3CO <=> C3H3 + C2H3CHO", [3.48900E+012, -0.07, 2680.75])
# Reaction 1931
# H_Abstraction estimate: (Average:) [ C/H3/O , Cd_pri_rad ]
reaction( "CH3OH + C3H4JJ <=> CH2OH + C3H5-A", [1.50600E+002, 3.25, 5193.65])
# Reaction 1932
# H_Abstraction exact: [ O/H/NonDeC , Cd_pri_rad ]
reaction( "CH3OH + C3H4JJ <=> CH3O + C3H5-A", [1.44000E+001, 3.1, 6940])
# Reaction 1933
# H_Abstraction exact: [ O_pri_rad , Cd_pri ]
reaction( "OH + C3H5-A <=> H2O + C3H4JJ", [5.13000E+012, 0, 5940])
# Reaction 1934
# H_Abstraction exact: [ H2 , Cd_pri_rad ]
reaction( "H2 + C3H4JJ <=> H + C3H5-A", [8.98000E+012, 0, 10300])
# Reaction 1935
# H_Abstraction exact: [ H2O2 , Cd_pri_rad ]
reaction( "H2O2 + C3H4JJ <=> HO2 + C3H5-A", [2.00000E+000, 3.52, -7480])
# Reaction 1936
# H_Abstraction exact: [ C_methane , Cd_pri_rad ]
reaction( "CH4 + C3H4JJ <=> CH3 + C3H5-A", [6.36000E+014, 0, 13700])
# Reaction 1937
# H_Abstraction estimate: (Average:) [ Ct_rad , Cd_pri ]
reaction( "C2H + C3H5-A <=> C2H2 + C3H4JJ", [1.21000E+012, 0, 0])
# Reaction 1938
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "C2H4 + C3H4JJ <=> C2H3 + C3H5-A", [5.88000E+013, 0, 13100])
# Reaction 1939
# H_Abstraction estimate: (Average:) [ InChI=1/C2H6/c1-2/h1-2H3 , Cd_pri_rad ]
reaction( "C2H6 + C3H4JJ <=> C2H5 + C3H5-A", [3.01300E+002, 3.25, 5193.65])
# Reaction 1940
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "C3H4-A + C3H4JJ <=> C3H3 + C3H5-A", [5.88000E+013, 0, 13100])
# Reaction 1941
# H_Abstraction estimate: (Average:) [ InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 , Cd_pri_rad ]
reaction( "C3H6 + C3H4JJ <=> C3H5-A + C3H5-A", [2.31900E+013, 0, 7500])
# Reaction 1942
# H_Abstraction exact: [ CO_pri , Cd_pri_rad ]
reaction( "CH2O + C3H4JJ <=> HCO + C3H5-A", [5.42000E+003, 2.81, 5860])
# Reaction 1943
# H_Abstraction exact: [ Cd_pri , Cd_pri_rad ]
reaction( "CH2CO + C3H4JJ <=> HCCO + C3H5-A", [2.94000E+013, 0, 13100])
# Reaction 1944
# H_Abstraction exact: [ Cd_pri_rad , C/H3/Cd ]
reaction( "C3H4JJ + C3H5-S <=> C3H5-A + C3H4JJ", [2.31900E+013, 0, 7500])
# Reaction 1945
# H_Abstraction estimate: (Average:) [ C/H3/Cs , Cd_pri_rad ]
reaction( "C4H10 + C3H4JJ <=> PC4H9 + C3H5-A", [3.01300E+002, 3.25, 5193.65])
# Reaction 1946
# H_Abstraction exact: [ C/H2/NonDeC , Cd_pri_rad ]
reaction( "C4H10 + C3H4JJ <=> SC4H9 + C3H5-A", [2.04000E+003, 3.1, 8820])
# Reaction 1947
# H_Abstraction estimate: (Average:) [ C/H3/CO , Cd_pri_rad ]
reaction( "CH3CHO + C3H4JJ <=> CH2CHO + C3H5-A", [1.50600E+002, 3.25, 5193.65])
# Reaction 1948
# H_Abstraction estimate: (Average:) [ C/H3/Ct , Cd_pri_rad ]
reaction( "C3H4-P + C3H4JJ <=> C3H3 + C3H5-A", [1.50600E+002, 3.25, 5193.65])
# Reaction 1949
# H_Abstraction estimate: (Average:) [ O/H/OneDe , Cd_pri_rad ]
reaction( "ethenol + C3H4JJ <=> C3H5-A + CH2CHO", [1.00000E+000, 3.52, -7480])
# Reaction 1950
# H_Abstraction estimate: (Average:) [ Cd/H/Ct , Cd_pri_rad ]
reaction( "C4H4 + C3H4JJ <=> C4H3-I + C3H5-A", [4.46000E+006, 1.88, 11155.6])
# Reaction 1951
# R_Addition_MultipleBond exact: [ Cdd_Cd , H_rad ]
reaction( "C3H3 + H <=> C3H4JJ", [3.40500E+012, 0.23, 3133.33])
# Reaction 1952
# R_Addition_MultipleBond estimate: (Average:) [ Y_rad_birad , Ct/H_Ct/H ]
reaction( "CH2 + C2H2 <=> C3H4JJ", [1.08900E+008, 1.34, 3234.43])
# Reaction 1953
# R_Recombination exact: [ Cd_pri_rad , H_rad ]
reaction( "C3H4JJ + H <=> C3H5-A", [1.21000E+014, 0, 0])
# Reaction 1954
# Disproportionation exact: [ O2_birad , Cdpri_Csrad ]
reaction( "O2 + C3H4JJ <=> HO2 + C3H3", [1.20400E+012, 0, 13550])
# Reaction 1955
# Disproportionation estimate: (Average:) [ O_atom_triplet , Cdpri_Csrad ]
reaction( "O + C3H4JJ <=> OH + C3H3", [5.65500E+012, -0.03, 877.67])
# Reaction 1956
# Disproportionation exact: [ H_rad , Cdpri_Csrad ]
reaction( "H + C3H4JJ <=> H2 + C3H3", [1.81000E+013, 0, 0])
# Reaction 1957
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , Cdpri_Csrad ]
reaction( "HO2 + C3H4JJ <=> H2O2 + C3H3", [6.03000E+012, 0, 0])
# Reaction 1958
# Disproportionation estimate: (Average:) [ CH2_triplet , Cdpri_Csrad ]
reaction( "CH2 + C3H4JJ <=> CH3 + C3H3", [5.65500E+012, -0.03, 877.67])
# Reaction 1959
# Disproportionation exact: [ C_methyl , Cdpri_Csrad ]
reaction( "CH3 + C3H4JJ <=> CH4 + C3H3", [3.01000E+012, -0.32, -130])
# Reaction 1960
# Disproportionation estimate: (Average:) [ Ct_rad , Cdpri_Csrad ]
reaction( "C2H + C3H4JJ <=> C2H2 + C3H3", [3.48900E+012, -0.07, 2680.75])
# Reaction 1961
# Disproportionation exact: [ Cd_pri_rad , Cdpri_Csrad ]
reaction( "C2H3 + C3H4JJ <=> C2H4 + C3H3", [2.41000E+012, 0, 0])
# Reaction 1962
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H4JJ + C2H5 <=> C3H5-A + C2H4", [4.56000E+014, -0.7, 0])
# Reaction 1963
# Disproportionation exact: [ C_rad/H2/Cs , Cdpri_Csrad ]
reaction( "C2H5 + C3H4JJ <=> C2H6 + C3H3", [9.64000E+011, 0, -130])
# Reaction 1964
# Disproportionation exact: [ Cd_pri_rad , Cdpri_Csrad ]
reaction( "C3H3 + C3H4JJ <=> C3H4-A + C3H3", [2.41000E+012, 0, 0])
# Reaction 1965
# Disproportionation estimate: (Average:) [ CO_pri_rad , Cdpri_Csrad ]
reaction( "HCO + C3H4JJ <=> CH2O + C3H3", [3.48900E+012, -0.07, 2680.75])
# Reaction 1966
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_Orad ]
reaction( "C3H4JJ + CH3O <=> C3H5-A + CH2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 1967
# Disproportionation exact: [ Cd_pri_rad , O_Csrad ]
reaction( "C3H4JJ + CH2OH <=> C3H5-A + CH2O", [3.01000E+013, 0, 0])
# Reaction 1968
# Disproportionation exact: [ Cd_pri_rad , Cdpri_Csrad ]
reaction( "HCCO + C3H4JJ <=> CH2CO + C3H3", [2.41000E+012, 0, 0])
# Reaction 1969
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cdpri_Orad ]
reaction( "C3H4JJ + CH2CHO <=> C3H5-A + CH2CO", [3.48900E+012, -0.07, 2680.75])
# Reaction 1970
# Disproportionation estimate: (Average:) [ C_rad/H2/CO , Cdpri_Csrad ]
reaction( "CH2CHO + C3H4JJ <=> CH3CHO + C3H3", [2.85100E+011, 0, -195])
# Reaction 1971
# Disproportionation exact: [ Cd_pri_rad , Cdpri_Csrad ]
reaction( "C3H4JJ + C3H5-A <=> C3H5-A + C3H4-A", [2.41000E+012, 0, 0])
# Reaction 1972
# Disproportionation exact: [ C_rad/H2/Cd , Cdpri_Csrad ]
reaction( "C3H5-A + C3H4JJ <=> C3H6 + C3H3", [8.43000E+010, 0, -260])
# Reaction 1973
# Disproportionation exact: [ C_rad/H2/Cs , Cdpri_Csrad ]
reaction( "PC4H9 + C3H4JJ <=> C4H10 + C3H3", [9.64000E+011, 0, -130])
# Reaction 1974
# Disproportionation exact: [ C_rad/H/NonDeC , Cdpri_Csrad ]
reaction( "SC4H9 + C3H4JJ <=> C4H10 + C3H3", [4.58000E+012, -0.35, -130])
# Reaction 1975
# Disproportionation exact: [ Cd_pri_rad , O_Csrad ]
reaction( "C3H4JJ + SC2H4OH <=> C3H5-A + CH3CHO", [3.01000E+013, 0, 0])
# Reaction 1976
# Disproportionation exact: [ Cd_pri_rad , Cdpri_Csrad ]
reaction( "C3H2(1) + C3H4JJ <=> C3H3 + C3H3", [4.82000E+012, 0, 0])
# Reaction 1977
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_COrad ]
reaction( "C3H4JJ + CH3CO <=> C3H5-A + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 1978
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , Cdpri_Csrad ]
reaction( "CH3CO + C3H4JJ <=> CH3CHO + C3H3", [3.48900E+012, -0.07, 2680.75])
# Reaction 1979
# Disproportionation estimate: (Average:) [ Cd_pri_rad , C/H2/Nd_Orad ]
reaction( "C3H4JJ + C2H5O <=> C3H5-A + CH3CHO", [2.42000E+012, 0, 0])
# Reaction 1980
# Disproportionation exact: [ Cd_pri_rad , Cmethyl_Csrad ]
reaction( "C3H4JJ + IC3H7 <=> C3H5-A + C3H6", [9.12000E+014, -0.7, 0])
# Reaction 1981
# Disproportionation estimate: (Average:) [ Cd_pri_rad , Cmethyl_Cdrad ]
reaction( "C3H4JJ + C3H5-T <=> C3H5-A + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 1982
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , Cdpri_Csrad ]
reaction( "C3H5-T + C3H4JJ <=> C3H6 + C3H3", [2.41000E+012, 0, 0])
# Reaction 1983
# Disproportionation exact: [ Cd_pri_rad , Cdpri_Csrad ]
reaction( "C3H5-S + C3H4JJ <=> C3H6 + C3H3", [2.41000E+012, 0, 0])
# Reaction 1984
# Disproportionation exact: [ Cd_pri_rad , Cdpri_Csrad ]
reaction( "C3H4JJ + C3H4JJ <=> C3H5-A + C3H3", [2.41000E+012, 0, 0])
# Reaction 1985
# Intra_Disproportionation exact: [ Y_biCyc3 , Y_rad , XH_Rrad ]
reaction( "C3H4JJ <=> C3H4-A", [5.66000E+010, 1, 9500])
# Reaction 1986
# ReactionLibrary: Dooley
reaction( "C3H4-P <=> CC3H4", [1.73000E+012, 0.31, 60015])
# Reaction 1987
# For the above reaction, deltaHrxn(T=298K) = +23.3 kcal/mol
# Birad_recombination estimate: (Average:) [ R3_SD , C_rad_out_2H , CdsinglepriH_rad_out ]
reaction( "C3H4JJ <=> CC3H4", [5.77300E+012, 0.02, 1585])
# Reaction 1988
# ReactionLibrary: Dooley
reaction( "CC3H4 <=> C3H4-A", [1.98000E+012, 0.56, 42240])
# Reaction 1989
# For the above reaction, deltaHrxn(T=298K) = -22.5 kcal/mol
# HO2_Elimination_from_PeroxyRadical exact: [ R2OO ] Warning: Ea raised by 3.4 from 25.0 to dHrxn(298K)=28.5 kcal/mol.
reaction( "C4H7O2J(1) <=> C4H612 + HO2", [1.26100E+011, 0.5, 28467.5])
# Reaction 1990
# R_Recombination estimate: (Average:) [ C_rad/H/CdCs , O2_birad ]
reaction( "C4H71-3 + O2 <=> C4H7O2J(1)", [7.54000E+012, 0, 0])
# Reaction 1991
# HO2_Elimination_from_PeroxyRadical exact: [ CH3CH(OO)CHCH2 ]
reaction( "C4H7O2J(1) <=> C4H6 + HO2", [2.47600E+006, 1.83, 24247])
# Reaction 1992
# R_Addition_MultipleBond estimate: (Average:) [ CO2 , O_rad/NonDeO ] Warning: Ea raised by 5.4 from 8.5 to dHrxn(298K)=13.9 kcal/mol.
reaction( "CO2 + HO2 <=> CHO4J", [6.11600E+007, 1.3, 13872.5])
# Reaction 1993
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/Cs ]
reaction( "HOCO + PC2H4OH <=> CO2 + C2H5OH", [1.28700E+013, 0.02, -151.93])
# Reaction 1994
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H/CsO ]
reaction( "HOCO + SC2H4OH <=> CO2 + C2H5OH", [1.28700E+013, 0.02, -151.93])
# Reaction 1995
# Disproportionation estimate: (Average:) [ O_COrad , O_rad/NonDeC ]
reaction( "HOCO + C2H5O <=> CO2 + C2H5OH", [1.28700E+013, 0.02, -151.93])
# Reaction 1996
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/O ]
reaction( "HOCO + CH2OH <=> CO2 + CH3OH", [1.28700E+013, 0.02, -151.93])
# Reaction 1997
# Disproportionation estimate: (Average:) [ O_COrad , O_rad/NonDeC ]
reaction( "HOCO + CH3O <=> CO2 + CH3OH", [1.28700E+013, 0.02, -151.93])
# Reaction 1998
# R_Addition_MultipleBond estimate: (Average:) [ OCddO , H_rad ]
reaction( "CO2 + H <=> HOCO", [2.17800E+008, 1.34, 3234.43])
# Reaction 1999
# Disproportionation estimate: (Average:) [ O_COrad , O_pri_rad ]
reaction( "HOCO + OH <=> CO2 + H2O", [1.28700E+013, 0.02, -151.93])
# Reaction 2000
# Disproportionation estimate: (Average:) [ O_COrad , O_atom_triplet ]
reaction( "HOCO + O <=> CO2 + OH", [1.04600E+013, 0, 0])
# Reaction 2001
# Disproportionation estimate: (Average:) [ O_COrad , H_rad ]
reaction( "HOCO + H <=> CO2 + H2", [1.28700E+013, 0.02, -151.93])
# Reaction 2002
# Disproportionation estimate: (Average:) [ O_COrad , O2_birad ]
reaction( "HOCO + O2 <=> CO2 + HO2", [2.57500E+013, 0.02, -151.93])
# Reaction 2003
# Disproportionation estimate: (Average:) [ O_COrad , O_rad/NonDeO ]
reaction( "HOCO + HO2 <=> CO2 + H2O2", [1.28700E+013, 0.02, -151.93])
# Reaction 2004
# Disproportionation estimate: (Average:) [ O_COrad , C_methyl ]
reaction( "HOCO + CH3 <=> CO2 + CH4", [1.28700E+013, 0.02, -151.93])
# Reaction 2005
# Disproportionation estimate: (Average:) [ O_COrad , Ct_rad ]
reaction( "HOCO + C2H <=> CO2 + C2H2", [1.28700E+013, 0.02, -151.93])
# Reaction 2006
# Disproportionation estimate: (Average:) [ O_COrad , Cd_pri_rad ]
reaction( "HOCO + C2H3 <=> CO2 + C2H4", [1.28700E+013, 0.02, -151.93])
# Reaction 2007
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/Cs ]
reaction( "HOCO + C2H5 <=> CO2 + C2H6", [1.28700E+013, 0.02, -151.93])
# Reaction 2008
# Disproportionation estimate: (Average:) [ O_COrad , Cd_pri_rad ]
reaction( "HOCO + C3H3 <=> CO2 + C3H4-A", [1.28700E+013, 0.02, -151.93])
# Reaction 2009
# Disproportionation estimate: (Average:) [ O_COrad , Cd_pri_rad ]
reaction( "HOCO + C3H5-S <=> CO2 + C3H6", [1.28700E+013, 0.02, -151.93])
# Reaction 2010
# Disproportionation estimate: (Average:) [ O_COrad , Cd_rad/NonDeC ]
reaction( "HOCO + C3H5-T <=> CO2 + C3H6", [1.28700E+013, 0.02, -151.93])
# Reaction 2011
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/Cd ]
reaction( "HOCO + C3H5-A <=> CO2 + C3H6", [1.28700E+013, 0.02, -151.93])
# Reaction 2012
# Disproportionation estimate: (Average:) [ O_COrad , CO_pri_rad ]
reaction( "HOCO + HCO <=> CO2 + CH2O", [1.28700E+013, 0.02, -151.93])
# Reaction 2013
# Disproportionation estimate: (Average:) [ O_COrad , Cd_pri_rad ]
reaction( "HOCO + HCCO <=> CO2 + CH2CO", [1.28700E+013, 0.02, -151.93])
# Reaction 2014
# Disproportionation estimate: (Average:) [ O_COrad , CH2_triplet ]
reaction( "HOCO + CH2 <=> CO2 + CH3", [1.04600E+013, 0, 0])
# Reaction 2015
# Disproportionation estimate: (Average:) [ O_COrad , Cd_pri_rad ]
reaction( "HOCO + C3H2(1) <=> CO2 + C3H3", [2.57500E+013, 0.02, -151.93])
# Reaction 2016
# Disproportionation estimate: (Average:) [ O_COrad , Cd_pri_rad ]
reaction( "HOCO + C3H4JJ <=> CO2 + C3H5-A", [1.28700E+013, 0.02, -151.93])
# Reaction 2017
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/Cs ]
reaction( "HOCO + PC4H9 <=> CO2 + C4H10", [1.28700E+013, 0.02, -151.93])
# Reaction 2018
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H/NonDeC ]
reaction( "HOCO + SC4H9 <=> CO2 + C4H10", [1.28700E+013, 0.02, -151.93])
# Reaction 2019
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/CO ]
reaction( "HOCO + CH2CHO <=> CO2 + CH3CHO", [1.28700E+013, 0.02, -151.93])
# Reaction 2020
# Disproportionation estimate: (Average:) [ O_COrad , CO_rad/NonDe ]
reaction( "HOCO + CH3CO <=> CO2 + CH3CHO", [1.28700E+013, 0.02, -151.93])
# Reaction 2021
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/Ct ]
reaction( "HOCO + C3H3 <=> CO2 + C3H4-P", [1.28700E+013, 0.02, -151.93])
# Reaction 2022
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/Cd ]
reaction( "HOCO + C2H3CO <=> CO2 + CH3CHCO", [1.28700E+013, 0.02, -151.93])
# Reaction 2023
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H/CsO ]
reaction( "HOCO + C2H3O1-2 <=> CO2 + C2H4O1-2", [1.28700E+013, 0.02, -151.93])
# Reaction 2024
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/Cd ]
reaction( "HOCO + C4H5-I <=> CO2 + C4H612", [1.28700E+013, 0.02, -151.93])
# Reaction 2025
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H/OneDeC ]
reaction( "HOCO + C4H71-3 <=> CO2 + C4H8-1", [1.28700E+013, 0.02, -151.93])
# Reaction 2026
# Disproportionation estimate: (Average:) [ O_COrad , Cd_pri_rad ]
reaction( "HOCO + C4H5-N <=> CO2 + C4H6", [1.28700E+013, 0.02, -151.93])
# Reaction 2027
# Disproportionation estimate: (Average:) [ O_COrad , Cd_rad/OneDe ]
reaction( "HOCO + C4H5-I <=> CO2 + C4H6", [1.28700E+013, 0.02, -151.93])
# Reaction 2028
# Disproportionation estimate: (Average:) [ O_COrad , O_rad/NonDeO ]
reaction( "HOCO + CH3O2 <=> CO2 + CH3O2H", [1.28700E+013, 0.02, -151.93])
# Reaction 2029
# Disproportionation estimate: (Average:) [ O_COrad , O_rad/NonDeO ]
reaction( "HOCO + CH3CO3 <=> CO2 + CH3CO3H", [1.28700E+013, 0.02, -151.93])
# Reaction 2030
# Disproportionation estimate: (Average:) [ O_COrad , O_rad/OneDe ]
reaction( "HOCO + CH2CHO <=> CO2 + ethenol", [1.28700E+013, 0.02, -151.93])
# Reaction 2031
# Disproportionation estimate: (Average:) [ O_COrad , Cd_pri_rad ]
reaction( "HOCO + C4H3-N <=> CO2 + C4H4", [1.28700E+013, 0.02, -151.93])
# Reaction 2032
# Disproportionation estimate: (Average:) [ O_COrad , Cd_rad/OneDe ]
reaction( "HOCO + C4H3-I <=> CO2 + C4H4", [1.28700E+013, 0.02, -151.93])
# Reaction 2033
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/Cd ]
reaction( "HOCO + C4H71-3 <=> CO2 + C4H8-2", [1.28700E+013, 0.02, -151.93])
# Reaction 2034
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/Cd ]
reaction( "HOCO + C3H4JJ <=> CO2 + C3H5-S", [1.28700E+013, 0.02, -151.93])
# Reaction 2035
# Disproportionation estimate: (Average:) [ O_COrad , CO_rad/OneDe ]
reaction( "HOCO + C2H3CO <=> CO2 + C2H3CHO", [1.28700E+013, 0.02, -151.93])
# Reaction 2036
# R_Addition_COm estimate: (Average:) [ COm , O_pri_rad ]
reaction( "CO + OH <=> HOCO", [3.41000E+007, 0, 3000])
# Reaction 2037
# Substitution_O estimate: (Average:) [ O-RRrad , Y_1centerbirad ]
reaction( "HOCO + O <=> CO + HO2", [2.25400E+002, 3.22, 35386.2])
# Reaction 2038
# Substitution_O estimate: (Average:) [ O-RRrad , HJ ]
reaction( "HOCO + H <=> CO + H2O", [2.25400E+002, 3.22, 35386.2])
# Reaction 2039
# Substitution_O estimate: (Average:) [ O-RRrad , OsJ-H ]
reaction( "HOCO + OH <=> CO + H2O2", [4.50700E+002, 3.22, 35386.2])
# Reaction 2040
# Substitution_O estimate: (Average:) [ O-RRrad , Y_1centerbirad ]
reaction( "HOCO + CH2 <=> CO + CH2OH", [2.25400E+002, 3.22, 35386.2])
# Reaction 2041
# Substitution_O estimate: (Average:) [ O-RRrad , CsJ-HHH ]
reaction( "HOCO + CH3 <=> CO + CH3OH", [2.25400E+002, 3.22, 35386.2])
# Reaction 2042
# Substitution_O estimate: (Average:) [ O-RRrad , CdsJ-H ]
reaction( "HOCO + C2H3 <=> CO + ethenol", [2.25400E+002, 3.22, 35386.2])
# Reaction 2043
# Substitution_O estimate: (Average:) [ O-RRrad , CsJ-CsHH ]
reaction( "HOCO + C2H5 <=> CO + C2H5OH", [2.25400E+002, 3.22, 35386.2])
# Reaction 2044
# Substitution_O estimate: (Average:) [ O-RRrad , OsJ-Cs ]
reaction( "HOCO + CH3O <=> CO + CH3O2H", [4.50700E+002, 3.22, 35386.2])
# Reaction 2045
# Substitution_O estimate: (Average:) [ O-RRrad , OsJ-CO ]
reaction( "HOCO + CH3CO2 <=> CO + CH3CO3H", [4.50700E+002, 3.22, 35386.2])
# Reaction 2046
# ReactionLibrary: Dooley
reaction( "IC3H7 + H <=> C3H8", [1.00000E+014, 0, 0])
# Reaction 2047
# ReactionLibrary: Dooley
reaction( "C3H8 + O2 <=> IC3H7 + HO2", [2.00000E+013, 0, 49640])
# Reaction 2048
# ReactionLibrary: Dooley
reaction( "H + C3H8 <=> H2 + IC3H7", [1.30000E+006, 2.4, 4471])
# Reaction 2049
# ReactionLibrary: Dooley
reaction( "C3H8 + O <=> IC3H7 + OH", [5.49000E+005, 2.5, 3140])
# Reaction 2050
# ReactionLibrary: Dooley
reaction( "C3H8 + OH <=> IC3H7 + H2O", [4.67000E+007, 1.61, -35])
# Reaction 2051
# ReactionLibrary: Dooley
reaction( "C3H8 + HO2 <=> IC3H7 + H2O2", [5.88000E+004, 2.5, 14860])
# Reaction 2052
# ReactionLibrary: Dooley
reaction( "CH3 + C3H8 <=> CH4 + IC3H7", [6.40000E+004, 2.17, 7520])
# Reaction 2053
# ReactionLibrary: Dooley
reaction( "C2H3 + C3H8 <=> C2H4 + IC3H7", [1.00000E+011, 0, 10400])
# Reaction 2054
# ReactionLibrary: Dooley
reaction( "C2H5 + C3H8 <=> C2H6 + IC3H7", [1.00000E+011, 0, 10400])
# Reaction 2055
# ReactionLibrary: Dooley
reaction( "C3H8 + C3H5-A <=> IC3H7 + C3H6", [7.94000E+011, 0, 16200])
# Reaction 2056
# ReactionLibrary: Dooley
reaction( "C3H8 + CH3O <=> IC3H7 + CH3OH", [3.00000E+011, 0, 7000])
# Reaction 2057
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "PC2H4OH + C3H8 <=> C2H5OH + IC3H7", [3.08000E+003, 2.66, 10100])
# Reaction 2058
# H_Abstraction exact: [ C/H2/CsO , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "C2H5OH + IC3H7 <=> SC2H4OH + C3H8", [2.12000E-006, 5.06, 4890])
# Reaction 2059
# H_Abstraction estimate: (Average:) [ O_rad/NonDeC , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "C2H5O + C3H8 <=> C2H5OH + IC3H7", [1.45000E+011, 0, 4570])
# Reaction 2060
# H_Abstraction estimate: (Average:) [ C/H3/O , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "CH3OH + IC3H7 <=> CH2OH + C3H8", [4.03500E-001, 3.83, 14491.2])
# Reaction 2061
# H_Abstraction estimate: (Average:) [ Ct_rad , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "C2H + C3H8 <=> C2H2 + IC3H7", [1.21000E+012, 0, 0])
# Reaction 2062
# H_Abstraction estimate: (Average:) [ Cd_pri , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "C3H4-A + IC3H7 <=> C3H3 + C3H8", [1.30000E+013, 0, 20200])
# Reaction 2063
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "C3H5-S + C3H8 <=> C3H6 + IC3H7", [1.02000E+003, 3.1, 8820])
# Reaction 2064
# H_Abstraction estimate: (Average:) [ InChI=1/C3H5/c1-3-2/h1H2,2H3 , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "C3H5-T + C3H8 <=> C3H6 + IC3H7", [3.22800E-002, 4.22, 2491.9])
# Reaction 2065
# H_Abstraction estimate: (Average:) [ CO_pri , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "CH2O + IC3H7 <=> HCO + C3H8", [1.08000E+011, 0, 6960])
# Reaction 2066
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "HCCO + C3H8 <=> CH2CO + IC3H7", [1.02000E+003, 3.1, 8820])
# Reaction 2067
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "C3H2(1) + C3H8 <=> C3H3 + IC3H7", [2.04000E+003, 3.1, 8820])
# Reaction 2068
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "C3H4JJ + C3H8 <=> C3H5-A + IC3H7", [1.02000E+003, 3.1, 8820])
# Reaction 2069
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "PC4H9 + C3H8 <=> C4H10 + IC3H7", [3.08000E+003, 2.66, 10100])
# Reaction 2070
# H_Abstraction estimate: (Average:) [ C_rad/H/NonDeC , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "SC4H9 + C3H8 <=> C4H10 + IC3H7", [3.04000E+001, 3.19, 10310])
# Reaction 2071
# H_Abstraction estimate: (Average:) [ C_rad/H2/CO , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "CH2CHO + C3H8 <=> CH3CHO + IC3H7", [4.78100E-002, 4.07, 10198.3])
# Reaction 2072
# H_Abstraction estimate: (Average:) [ CO/H/NonDe , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "CH3CHO + IC3H7 <=> CH3CO + C3H8", [8.39000E+004, 1.96, 5696.67])
# Reaction 2073
# H_Abstraction estimate: (Average:) [ C/H3/Ct , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "C3H4-P + IC3H7 <=> C3H3 + C3H8", [4.03500E-001, 3.83, 14491.2])
# Reaction 2074
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "CH3CHCO + IC3H7 <=> C2H3CO + C3H8", [8.61000E+011, 0, 12300])
# Reaction 2075
# H_Abstraction estimate: (Average:) [ C_rad/H/CsO , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "C2H3O1-2 + C3H8 <=> C2H4O1-2 + IC3H7", [2.67700E-002, 4.2, 13444.5])
# Reaction 2076
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "C4H612 + IC3H7 <=> C4H5-I + C3H8", [8.61000E+011, 0, 12300])
# Reaction 2077
# Disproportionation exact: [ C_rad/H/NonDeC , Cmethyl_Csrad ]
reaction( "IC3H7 + C2H5 <=> C3H8 + C2H4", [6.33000E+014, -0.7, 0])
# Reaction 2078
# Disproportionation estimate: (Average:) [ C_rad/H/NonDeC , Cmethyl_Orad ]
reaction( "IC3H7 + CH3O <=> C3H8 + CH2O", [4.09600E+013, -0.17, 1997.4])
# Reaction 2079
# Disproportionation exact: [ C_rad/H/NonDeC , O_Csrad ]
reaction( "IC3H7 + CH2OH <=> C3H8 + CH2O", [2.35000E+012, 0, 0])
# Reaction 2080
# Disproportionation estimate: (Average:) [ C_rad/H/NonDeC , Cdpri_Orad ]
reaction( "IC3H7 + CH2CHO <=> C3H8 + CH2CO", [3.48900E+012, -0.07, 2680.75])
# Reaction 2081
# Disproportionation exact: [ C_rad/H/NonDeC , Cdpri_Csrad ]
reaction( "IC3H7 + C3H5-A <=> C3H8 + C3H4-A", [4.58000E+012, -0.35, -130])
# Reaction 2082
# Disproportionation exact: [ C_rad/H/NonDeC , C/H2/Nd_Csrad ]
reaction( "IC3H7 + PC4H9 <=> C3H8 + C4H8-1", [1.02600E+014, -0.35, 0])
# Reaction 2083
# Disproportionation exact: [ C_rad/H/NonDeC , Cmethyl_Csrad ]
reaction( "IC3H7 + SC4H9 <=> C3H8 + C4H8-1", [6.33000E+014, -0.7, 0])
# Reaction 2084
# Disproportionation exact: [ C_rad/H/NonDeC , C/H2/Nd_Csrad ]
reaction( "IC3H7 + SC4H9 <=> C3H8 + C4H8-2", [1.02600E+014, -0.35, 0])
# Reaction 2085
# Disproportionation exact: [ C_rad/H/NonDeC , Cmethyl_Csrad ]
reaction( "IC3H7 + SC2H4OH <=> C3H8 + ethenol", [6.33000E+014, -0.7, 0])
# Reaction 2086
# Disproportionation exact: [ C_rad/H/NonDeC , O_Csrad ]
reaction( "IC3H7 + SC2H4OH <=> C3H8 + CH3CHO", [2.35000E+012, 0, 0])
# Reaction 2087
# Disproportionation exact: [ C_rad/H/NonDeC , C/H2/Nd_Csrad ]
reaction( "IC3H7 + PC2H4OH <=> C3H8 + ethenol", [1.02600E+014, -0.35, 0])
# Reaction 2088
# Disproportionation estimate: (Average:) [ C_rad/H/NonDeC , Cmethyl_COrad ]
reaction( "IC3H7 + CH3CO <=> C3H8 + CH2CO", [4.09600E+013, -0.17, 1997.4])
# Reaction 2089
# Disproportionation estimate: (Average:) [ C_rad/H/NonDeC , C/H2/Nd_Orad ]
reaction( "IC3H7 + C2H5O <=> C3H8 + CH3CHO", [1.51400E+011, 0.23, 131.67])
# Reaction 2090
# Disproportionation exact: [ C_rad/H/NonDeC , Cmethyl_Csrad ]
reaction( "IC3H7 + IC3H7 <=> C3H8 + C3H6", [1.26600E+015, -0.7, 0])
# Reaction 2091
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "C4H8-1 + IC3H7 <=> C4H71-3 + C3H8", [2.67700E-002, 4.2, 13444.5])
# Reaction 2092
# Disproportionation exact: [ C_rad/H/NonDeC , Cdpri_Csrad ]
reaction( "IC3H7 + C4H71-3 <=> C3H8 + C4H612", [4.58000E+012, -0.35, -130])
# Reaction 2093
# Disproportionation exact: [ C_rad/H/NonDeC , Cmethyl_Csrad ]
reaction( "IC3H7 + C4H71-3 <=> C3H8 + C4H6", [6.33000E+014, -0.7, 0])
# Reaction 2094
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "C4H5-N + C3H8 <=> C4H6 + IC3H7", [1.02000E+003, 3.1, 8820])
# Reaction 2095
# H_Abstraction estimate: (Average:) [ Cd_rad/Cd , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "C4H5-I + C3H8 <=> C4H6 + IC3H7", [3.22800E-002, 4.22, 2491.9])
# Reaction 2096
# Disproportionation estimate: (Average:) [ C_rad/H/NonDeC , Cmethyl_Cdrad ]
reaction( "IC3H7 + C3H5-T <=> C3H8 + C3H4-A", [4.09600E+013, -0.17, 1997.4])
# Reaction 2097
# ReactionLibrary: Dooley
reaction( "CH3O2 + C3H8 <=> CH3O2H + IC3H7", [5.88000E+004, 2.5, 14860])
# Reaction 2098
# ReactionLibrary: Dooley
reaction( "C3H8 + CH3CO3 <=> IC3H7 + CH3CO3H", [2.00000E+012, 0, 17000])
# Reaction 2099
# H_Abstraction estimate: (Average:) [ O/H/OneDe , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "ethenol + IC3H7 <=> C3H8 + CH2CHO", [6.79000E-003, 4.02, 2616.67])
# Reaction 2100
# H_Abstraction estimate: (Average:) [ Cd_pri_rad , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "C4H3-N + C3H8 <=> C4H4 + IC3H7", [1.02000E+003, 3.1, 8820])
# Reaction 2101
# H_Abstraction estimate: (Average:) [ Cd_rad/Ct , InChI=1/C3H8/c1-3-2/h3H2,1-2H3 ]
reaction( "C4H3-I + C3H8 <=> C4H4 + IC3H7", [3.22800E-002, 4.22, 2491.9])
# Reaction 2102
# H_Abstraction estimate: (Average:) [ InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "C4H8-2 + IC3H7 <=> C4H71-3 + C3H8", [1.72200E+012, 0, 12300])
# Reaction 2103
# H_Abstraction estimate: (Average:) [ C/H3/Cd , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "C3H5-S + IC3H7 <=> C3H4JJ + C3H8", [8.61000E+011, 0, 12300])
# Reaction 2104
# Disproportionation estimate: (Average:) [ C_rad/H/NonDeC , XH_Rrad ]
reaction( "IC3H7 + C3H4OJJ <=> C3H8 + C2H3CO", [2.26200E+013, -0.03, 877.67])
# Reaction 2105
# H_Abstraction estimate: (Average:) [ CO/H/OneDe , InChI=1/C3H7/c1-3-2/h3H,1-2H3 ]
reaction( "C2H3CHO + IC3H7 <=> C2H3CO + C3H8", [8.39000E+004, 1.96, 5696.67])
# Reaction 2106
# Disproportionation exact: [ C_rad/H/NonDeC , Cdpri_Csrad ]
reaction( "IC3H7 + C3H4JJ <=> C3H8 + C3H3", [4.58000E+012, -0.35, -130])
# Reaction 2107
# Disproportionation estimate: (Average:) [ C_rad/H/NonDeC , O_COrad ]
reaction( "IC3H7 + HOCO <=> C3H8 + CO2", [1.28700E+013, 0.02, -151.93])
# Reaction 2108
# H_Abstraction estimate: (Average:) [ InChI=1/C3H8/c1-3-2/h3H2,1-2H3 , CH2_triplet ]
reaction( "C3H8 + CH2 <=> IC3H7 + CH3", [1.51000E+000, 3.46, 7470])
# Reaction 2109
# R_Recombination exact: [ O2_birad , Cd_pri_rad ]
reaction( "O2 + C2H3 <=> CH2CHOO", [6.00000E+012, 0, 0])
# Reaction 2110
# 1,3_Insertion_ROR exact: [ Cd/H2_Cd/H/Nd , H_OH ]
reaction( "CH2CHOO + H2O <=> C2H5O3J", [5.21600E+002, 2.92, 50700])
# Reaction 2111
# Substitution_O estimate: (Average:) [ HJ , O-RRrad ]
reaction( "H + CH2CHOO <=> ethenol + O", [2.25400E+002, 3.22, 35386.2])
# Reaction 2112
# Oa_R_Recombination estimate: (Average:) [ O_rad/OneDe , Oa ]
reaction( "CH2CHO + O <=> CH2CHOO", [1.00000E+013, 0, 0])
# Reaction 2113
# ReactionLibrary: Dooley
reaction( "NC3H7 <=> CH3 + C2H4", [9.97000E+040, -8.6, 41430])
# Reaction 2114
# ReactionLibrary: Dooley
reaction( "NC3H7 <=> H + C3H6", [8.78000E+039, -8.1, 46580])
# Reaction 2115
# ReactionLibrary: Dooley
reaction( "NC3H7 + O2 <=> C3H6 + HO2", [3.00000E-019, 0, 3000])
# Reaction 2116
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cs ]
reaction( "NC3H7 + PC2H4OH <=> C3H6 + C2H5OH", [2.90000E+012, 0, 0])
# Reaction 2117
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , C_rad/H/CsO ]
reaction( "NC3H7 + SC2H4OH <=> C3H6 + C2H5OH", [2.63000E+004, 2, 570])
# Reaction 2118
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_rad/NonDeC ]
reaction( "NC3H7 + C2H5O <=> C3H6 + C2H5OH", [4.82000E+013, 0, 0])
# Reaction 2119
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/O ]
reaction( "NC3H7 + CH2OH <=> C3H6 + CH3OH", [9.64000E+011, 0, 0])
# Reaction 2120
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_rad/NonDeC ]
reaction( "NC3H7 + CH3O <=> C3H6 + CH3OH", [4.82000E+013, 0, 0])
# Reaction 2121
# Disproportionation exact: [ C/H2/Nd_Csrad , O_pri_rad ]
reaction( "NC3H7 + OH <=> C3H6 + H2O", [4.82000E+013, 0, 0])
# Reaction 2122
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , C_rad/H2/Ct ]
reaction( "NC3H7 + C3H3 <=> C3H6 + C3H4-P", [2.00900E+012, 0, -43.33])
# Reaction 2123
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "NC3H7 + C2H3CO <=> C3H6 + CH3CHCO", [2.90000E+012, 0, -130])
# Reaction 2124
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , C_rad/H/CsO ]
reaction( "NC3H7 + C2H3O1-2 <=> C3H6 + C2H4O1-2", [2.63000E+004, 2, 570])
# Reaction 2125
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "NC3H7 + C4H5-I <=> C3H6 + C4H612", [2.90000E+012, 0, -130])
# Reaction 2126
# intra_H_migration exact: [ Others-R2H_S , C_rad_out_2H , Cs_H_out_H/NonDeC ]
reaction( "NC3H7 <=> IC3H7", [1.93800E+010, 0.89, 35800])
# Reaction 2127
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , C_rad/H/OneDeC ]
reaction( "NC3H7 + C4H71-3 <=> C3H6 + C4H8-1", [2.63000E+004, 2, 570])
# Reaction 2128
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "NC3H7 + C4H5-N <=> C3H6 + C4H6", [2.42000E+012, 0, 0])
# Reaction 2129
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , Cd_rad/OneDe ]
reaction( "NC3H7 + C4H5-I <=> C3H6 + C4H6", [2.42000E+012, 0, 0])
# Reaction 2130
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_rad/NonDeO ]
reaction( "NC3H7 + CH3O2 <=> C3H6 + CH3O2H", [4.82000E+013, 0, 0])
# Reaction 2131
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_rad/NonDeO ]
reaction( "NC3H7 + CH3CO3 <=> C3H6 + CH3CO3H", [4.82000E+013, 0, 0])
# Reaction 2132
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , O_rad/OneDe ]
reaction( "NC3H7 + CH2CHO <=> C3H6 + ethenol", [4.82000E+013, 0, 0])
# Reaction 2133
# Disproportionation exact: [ C/H2/Nd_Csrad , Cd_pri_rad ]
reaction( "NC3H7 + C4H3-N <=> C3H6 + C4H4", [2.42000E+012, 0, 0])
# Reaction 2134
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , Cd_rad/OneDe ]
reaction( "NC3H7 + C4H3-I <=> C3H6 + C4H4", [2.42000E+012, 0, 0])
# Reaction 2135
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "NC3H7 + C4H71-3 <=> C3H6 + C4H8-2", [2.90000E+012, 0, -130])
# Reaction 2136
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cd ]
reaction( "NC3H7 + C3H4JJ <=> C3H6 + C3H5-S", [2.90000E+012, 0, -130])
# Reaction 2137
# ReactionLibrary: Dooley
reaction( "C2H5CHCO + OH <=> NC3H7 + CO2", [3.73000E+012, 0, -1010])
# Reaction 2138
# ReactionLibrary: Dooley
reaction( "C2H5CHCO + H <=> NC3H7 + CO", [4.40000E+012, 0, 1459])
# Reaction 2139
# Disproportionation estimate: (Average:) [ C/H2/Nd_Csrad , CO_rad/OneDe ]
reaction( "NC3H7 + C2H3CO <=> C3H6 + C2H3CHO", [4.38000E+012, 0.04, 2496.94])
# Reaction 2140
# ReactionLibrary: Dooley
reaction( "NC3H7 + H <=> C3H8", [1.00000E+014, 0, 0])
# Reaction 2141
# ReactionLibrary: Dooley
reaction( "C3H8 + O2 <=> NC3H7 + HO2", [6.00000E+013, 0, 52290])
# Reaction 2142
# ReactionLibrary: Dooley
reaction( "H + C3H8 <=> H2 + NC3H7", [1.33000E+006, 2.54, 6756])
# Reaction 2143
# ReactionLibrary: Dooley
reaction( "C3H8 + O <=> NC3H7 + OH", [3.71000E+006, 2.4, 5505])
# Reaction 2144
# ReactionLibrary: Dooley
reaction( "C3H8 + OH <=> NC3H7 + H2O", [1.05400E+010, 0.97, 1586])
# Reaction 2145
# ReactionLibrary: Dooley
reaction( "C3H8 + HO2 <=> NC3H7 + H2O2", [8.10000E+004, 2.5, 16690])
# Reaction 2146
# ReactionLibrary: Dooley
reaction( "CH3 + C3H8 <=> CH4 + NC3H7", [9.04000E-001, 3.65, 7154])
# Reaction 2147
# ReactionLibrary: Dooley
reaction( "IC3H7 + C3H8 <=> NC3H7 + C3H8", [3.00000E+010, 0, 12900])
# Reaction 2148
# ReactionLibrary: Dooley
reaction( "C2H3 + C3H8 <=> C2H4 + NC3H7", [1.00000E+011, 0, 10400])
# Reaction 2149
# ReactionLibrary: Dooley
reaction( "C2H5 + C3H8 <=> C2H6 + NC3H7", [1.00000E+011, 0, 10400])
# Reaction 2150
# ReactionLibrary: Dooley
reaction( "C3H8 + C3H5-A <=> NC3H7 + C3H6", [7.94000E+011, 0, 20500])
# Reaction 2151
# ReactionLibrary: Dooley
reaction( "C3H8 + CH3O <=> NC3H7 + CH3OH", [3.00000E+011, 0, 7000])
# Reaction 2152
# ReactionLibrary: Dooley
reaction( "CH3O2 + C3H8 <=> CH3O2H + NC3H7", [8.10000E+004, 2.5, 16690])
# Reaction 2153
# ReactionLibrary: Dooley
reaction( "C3H8 + CH3CO3 <=> NC3H7 + CH3CO3H", [1.70000E+013, 0, 20460])
# Reaction 2154
# H_Abstraction estimate: (Average:) [ C/H3/Cs , CH2_triplet ]
reaction( "C3H8 + CH2 <=> NC3H7 + CH3", [5.44300E+006, 1.73, 6190])
# Reaction 2155
# H_Abstraction exact: [ C/H3/Cs , Ct_rad ]
reaction( "C3H8 + C2H <=> NC3H7 + C2H2", [3.61200E+012, 0, 0])
# Reaction 2156
# H_Abstraction exact: [ C_rad/H2/Cs , Cd_pri ]
reaction( "NC3H7 + C3H4-A <=> C3H8 + C3H3", [3.12800E+013, 0, 19700])
# Reaction 2157
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , C/H3/Ct ]
reaction( "NC3H7 + C3H4-P <=> C3H8 + C3H3", [7.07900E+001, 3.14, 13824.6])
# Reaction 2158
# H_Abstraction estimate: (Average:) [ C/H3/Cs , Cd_rad/Ct ]
reaction( "C3H8 + C4H3-I <=> NC3H7 + C4H4", [2.38100E+001, 3.46, 5350])
# Reaction 2159
# H_Abstraction exact: [ C_rad/H2/Cs , CO_pri ]
reaction( "NC3H7 + CH2O <=> C3H8 + HCO", [5.50000E+003, 2.81, 5860])
# Reaction 2160
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , C/H3/O ]
reaction( "NC3H7 + CH3OH <=> C3H8 + CH2OH", [7.07900E+001, 3.14, 13824.6])
# Reaction 2161
# H_Abstraction estimate: (Average:) [ C/H3/Cs , Cd_pri_rad ]
reaction( "C3H8 + HCCO <=> NC3H7 + CH2CO", [3.01300E+002, 3.25, 5193.65])
# Reaction 2162
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , O/H/OneDe ]
reaction( "NC3H7 + ethenol <=> C3H8 + CH2CHO", [2.58100E-003, 4.23, 4433.12])
# Reaction 2163
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , C/H3/CO ]
reaction( "NC3H7 + CH3CHO <=> C3H8 + CH2CHO", [7.07900E+001, 3.14, 13824.6])
# Reaction 2164
# H_Abstraction exact: [ C/H3/Cs , C_rad/H2/Cs ]
reaction( "C3H8 + PC4H9 <=> NC3H7 + C4H10", [3.95400E+003, 2.71, 12920])
# Reaction 2165
# H_Abstraction exact: [ C_rad/H2/Cs , C/H2/NonDeC ]
reaction( "NC3H7 + C4H10 <=> C3H8 + SC4H9", [6.16000E+003, 2.66, 10100])
# Reaction 2166
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , C/H2/CsO ]
reaction( "NC3H7 + C2H5OH <=> C3H8 + SC2H4OH", [8.50000E-006, 5.01, 5010])
# Reaction 2167
# H_Abstraction estimate: (Average:) [ C/H3/Cs , C_rad/H/CsO ]
reaction( "C3H8 + C2H3O1-2 <=> NC3H7 + C2H4O1-2", [8.07000E-001, 3.83, 14491.2])
# Reaction 2168
# H_Abstraction exact: [ C_rad/H2/Cs , Cd_pri ]
reaction( "NC3H7 + C3H3 <=> C3H8 + C3H2(1)", [1.56400E+013, 0, 19700])
# Reaction 2169
# H_Abstraction exact: [ C/H3/Cs , C_rad/H2/Cs ]
reaction( "C3H8 + PC2H4OH <=> NC3H7 + C2H5OH", [3.95400E+003, 2.71, 12920])
# Reaction 2170
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , CO/H/NonDe ]
reaction( "NC3H7 + CH3CHO <=> C3H8 + CH3CO", [3.80000E+011, 0, 7210])
# Reaction 2171
# H_Abstraction exact: [ C/H3/Cs , O_rad/NonDeC ]
reaction( "C3H8 + C2H5O <=> NC3H7 + C2H5OH", [3.16200E+011, 0, 7000])
# Reaction 2172
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 ]
reaction( "NC3H7 + C4H8-1 <=> C3H8 + C4H71-3", [3.12000E-004, 4.31, 3390])
# Reaction 2173
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ ]
reaction( "NC3H7 + C4H8-2 <=> C3H8 + C4H71-3", [3.36000E+012, 0, 12400])
# Reaction 2174
# H_Abstraction estimate: (Average:) [ C/H3/Cs , InChI=1/C3H5/c1-3-2/h1H2,2H3 ]
reaction( "C3H8 + C3H5-T <=> NC3H7 + C3H6", [1.86600E-004, 4.87, 3500])
# Reaction 2175
# H_Abstraction estimate: (Average:) [ C/H3/Cs , Cd_rad/Cd ]
reaction( "C3H8 + C4H5-I <=> NC3H7 + C4H6", [2.38100E+001, 3.46, 5350])
# Reaction 2176
# H_Abstraction exact: [ C_rad/H2/Cs , C/H3/Cd ]
reaction( "NC3H7 + C4H612 <=> C3H8 + C4H5-I", [1.68000E+012, 0, 12400])
# Reaction 2177
# H_Abstraction estimate: (Average:) [ C/H3/Cs , Cd_pri_rad ]
reaction( "C3H8 + C4H3-N <=> NC3H7 + C4H4", [3.01300E+002, 3.25, 5193.65])
# Reaction 2178
# H_Abstraction estimate: (Average:) [ C/H3/Cs , Cd_pri_rad ]
reaction( "C3H8 + C4H5-N <=> NC3H7 + C4H6", [3.01300E+002, 3.25, 5193.65])
# Reaction 2179
# H_Abstraction estimate: (Average:) [ C/H3/Cs , Cd_pri_rad ]
reaction( "C3H8 + C3H5-S <=> NC3H7 + C3H6", [3.01300E+002, 3.25, 5193.65])
# Reaction 2180
# H_Abstraction estimate: (Average:) [ C_rad/H2/Cs , CO/H/OneDe ]
reaction( "NC3H7 + C2H3CHO <=> C3H8 + C2H3CO", [3.80000E+011, 0, 7210])
# Reaction 2181
# H_Abstraction exact: [ C_rad/H2/Cs , C/H3/Cd ]
reaction( "NC3H7 + CH3CHCO <=> C3H8 + C2H3CO", [1.68000E+012, 0, 12400])
# Reaction 2182
# H_Abstraction exact: [ C_rad/H2/Cs , C/H3/Cd ]
reaction( "NC3H7 + C3H5-S <=> C3H8 + C3H4JJ", [1.68000E+012, 0, 12400])
# Reaction 2183
# H_Abstraction estimate: (Average:) [ C/H3/Cs , Cd_pri_rad ]
reaction( "C3H8 + C3H4JJ <=> NC3H7 + C3H5-A", [3.01300E+002, 3.25, 5193.65])
# Reaction 2184
# Disproportionation estimate: (Average:) [ O_COrad , C_rad/H2/Cs ]
reaction( "HOCO + NC3H7 <=> CO2 + C3H8", [1.28700E+013, 0.02, -151.93])
# Reaction 2185
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cs ]
reaction( "C2H5 + NC3H7 <=> C2H4 + C3H8", [6.90000E+013, -0.35, 0])
# Reaction 2186
# Disproportionation estimate: (Average:) [ Cmethyl_Cdrad , C_rad/H2/Cs ]
reaction( "C3H5-T + NC3H7 <=> C3H4-A + C3H8", [4.09600E+013, -0.17, 1997.4])
# Reaction 2187
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cs ]
reaction( "C3H5-A + NC3H7 <=> C3H4-A + C3H8", [9.64000E+011, 0, -130])
# Reaction 2188
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cs ]
reaction( "IC3H7 + NC3H7 <=> C3H6 + C3H8", [1.38000E+014, -0.35, 0])
# Reaction 2189
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cs ]
reaction( "NC3H7 + NC3H7 <=> C3H6 + C3H8", [2.90000E+012, 0, 0])
# Reaction 2190
# Disproportionation estimate: (Average:) [ Cmethyl_Orad , C_rad/H2/Cs ]
reaction( "CH3O + NC3H7 <=> CH2O + C3H8", [4.09600E+013, -0.17, 1997.4])
# Reaction 2191
# Disproportionation exact: [ O_Csrad , C_rad/H2/Cs ]
reaction( "CH2OH + NC3H7 <=> CH2O + C3H8", [2.41000E+012, 0, 0])
# Reaction 2192
# Disproportionation estimate: (Average:) [ Cmethyl_COrad , C_rad/H2/Cs ]
reaction( "CH3CO + NC3H7 <=> CH2CO + C3H8", [4.09600E+013, -0.17, 1997.4])
# Reaction 2193
# Disproportionation estimate: (Average:) [ COpri_Csrad , C_rad/H2/Cs ]
reaction( "CH2CHO + NC3H7 <=> CH2CO + C3H8", [5.65500E+012, -0.03, 877.67])
# Reaction 2194
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cs ]
reaction( "C3H4JJ + NC3H7 <=> C3H3 + C3H8", [9.64000E+011, 0, -130])
# Reaction 2195
# Disproportionation estimate: (Average:) [ C/H2/Nd_Orad , C_rad/H2/Cs ]
reaction( "C2H5O + NC3H7 <=> CH3CHO + C3H8", [1.51400E+011, 0.23, 131.67])
# Reaction 2196
# Disproportionation exact: [ O_Csrad , C_rad/H2/Cs ]
reaction( "SC2H4OH + NC3H7 <=> CH3CHO + C3H8", [2.41000E+012, 0, 0])
# Reaction 2197
# Disproportionation exact: [ Cdpri_Csrad , C_rad/H2/Cs ]
reaction( "C4H71-3 + NC3H7 <=> C4H612 + C3H8", [9.64000E+011, 0, -130])
# Reaction 2198
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cs ]
reaction( "SC4H9 + NC3H7 <=> C4H8-1 + C3H8", [6.90000E+013, -0.35, 0])
# Reaction 2199
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cs ]
reaction( "PC4H9 + NC3H7 <=> C4H8-1 + C3H8", [2.90000E+012, 0, 0])
# Reaction 2200
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cs ]
reaction( "C4H71-3 + NC3H7 <=> C4H6 + C3H8", [6.90000E+013, -0.35, 0])
# Reaction 2201
# Disproportionation exact: [ Cmethyl_Csrad , C_rad/H2/Cs ]
reaction( "SC2H4OH + NC3H7 <=> ethenol + C3H8", [6.90000E+013, -0.35, 0])
# Reaction 2202
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cs ]
reaction( "PC2H4OH + NC3H7 <=> ethenol + C3H8", [2.90000E+012, 0, 0])
# Reaction 2203
# Disproportionation exact: [ C/H2/Nd_Csrad , C_rad/H2/Cs ]
reaction( "SC4H9 + NC3H7 <=> C4H8-2 + C3H8", [2.90000E+012, 0, 0])
# Reaction 2204
# Disproportionation estimate: (Average:) [ XH_Rrad , C_rad/H2/Cs ]
reaction( "C3H4OJJ + NC3H7 <=> C2H3CO + C3H8", [2.26200E+013, -0.03, 877.67])
# Reaction 2205
# Disproportionation estimate: (Average:) [ O_atom_triplet , C/H2/Nd_Csrad ]
reaction( "O + NC3H7 <=> OH + C3H6", [3.62000E+012, 0, 0])
# Reaction 2206
# Disproportionation exact: [ H_rad , C/H2/Nd_Csrad ]
reaction( "H + NC3H7 <=> H2 + C3H6", [3.62000E+012, 0, 0])
# Reaction 2207
# Disproportionation estimate: (Average:) [ O_rad/NonDeO , C/H2/Nd_Csrad ]
reaction( "HO2 + NC3H7 <=> H2O2 + C3H6", [4.82000E+013, 0, 0])
# Reaction 2208
# Disproportionation exact: [ CH2_triplet , C/H2/Nd_Csrad ]
reaction( "CH2 + NC3H7 <=> CH3 + C3H6", [3.62000E+012, 0, 0])
# Reaction 2209
# Disproportionation exact: [ C_methyl , C/H2/Nd_Csrad ]
reaction( "CH3 + NC3H7 <=> CH4 + C3H6", [2.30000E+013, -0.32, 0])
# Reaction 2210
# Disproportionation exact: [ Ct_rad , C/H2/Nd_Csrad ]
reaction( "C2H + NC3H7 <=> C2H2 + C3H6", [1.20600E+013, 0, 0])
# Reaction 2211
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "C2H3 + NC3H7 <=> C2H4 + C3H6", [2.42000E+012, 0, 0])
# Reaction 2212
# Disproportionation exact: [ C_rad/H2/Cs , C/H2/Nd_Csrad ]
reaction( "C2H5 + NC3H7 <=> C2H6 + C3H6", [2.90000E+012, 0, 0])
# Reaction 2213
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "C3H3 + NC3H7 <=> C3H4-A + C3H6", [2.42000E+012, 0, 0])
# Reaction 2214
# Disproportionation estimate: (Average:) [ CO_pri_rad , C/H2/Nd_Csrad ]
reaction( "HCO + NC3H7 <=> CH2O + C3H6", [4.38000E+012, 0.04, 2496.94])
# Reaction 2215
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "HCCO + NC3H7 <=> CH2CO + C3H6", [2.42000E+012, 0, 0])
# Reaction 2216
# Disproportionation estimate: (Average:) [ C_rad/H2/CO , C/H2/Nd_Csrad ]
reaction( "CH2CHO + NC3H7 <=> CH3CHO + C3H6", [2.00900E+012, 0, -43.33])
# Reaction 2217
# Disproportionation exact: [ C_rad/H2/Cd , C/H2/Nd_Csrad ]
reaction( "C3H5-A + NC3H7 <=> C3H6 + C3H6", [2.90000E+012, 0, -130])
# Reaction 2218
# Disproportionation exact: [ C_rad/H2/Cs , C/H2/Nd_Csrad ]
reaction( "PC4H9 + NC3H7 <=> C4H10 + C3H6", [2.90000E+012, 0, 0])
# Reaction 2219
# Disproportionation exact: [ C_rad/H/NonDeC , C/H2/Nd_Csrad ]
reaction( "SC4H9 + NC3H7 <=> C4H10 + C3H6", [1.02600E+014, -0.35, 0])
# Reaction 2220
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "C3H2(1) + NC3H7 <=> C3H3 + C3H6", [4.84000E+012, 0, 0])
# Reaction 2221
# Disproportionation estimate: (Average:) [ CO_rad/NonDe , C/H2/Nd_Csrad ]
reaction( "CH3CO + NC3H7 <=> CH3CHO + C3H6", [4.38000E+012, 0.04, 2496.94])
# Reaction 2222
# Disproportionation estimate: (Average:) [ Cd_rad/NonDeC , C/H2/Nd_Csrad ]
reaction( "C3H5-T + NC3H7 <=> C3H6 + C3H6", [2.42000E+012, 0, 0])
# Reaction 2223
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "C3H5-S + NC3H7 <=> C3H6 + C3H6", [2.42000E+012, 0, 0])
# Reaction 2224
# Disproportionation exact: [ Cd_pri_rad , C/H2/Nd_Csrad ]
reaction( "C3H4JJ + NC3H7 <=> C3H5-A + C3H6", [2.42000E+012, 0, 0])
# Reaction 2225
# ReactionLibrary: Dooley
reaction( "IC3H6CO + OH <=> IC3H7 + CO2", [1.73000E+012, 0, -1010])
# Reaction 2226
# HO2_Elimination_from_PeroxyRadical exact: [ R2OO ] Warning: Ea raised by 1.9 from 25.0 to dHrxn(298K)=26.9 kcal/mol.
reaction( "C4H7O2J(2) <=> C4H612 + HO2", [1.26100E+011, 0.5, 26897.6])
# Reaction 2227
# R_Recombination estimate: (Average:) [ C_rad/H2/Cd , O2_birad ]
reaction( "C4H71-3 + O2 <=> C4H7O2J(2)", [4.52000E+012, 0, 0])
# Reaction 2228
# ReactionLibrary: Dooley
reaction( "IC3H7O2 <=> C3H6 + HO2", [1.01500E+043, -9.41, 41490])
# Reaction 2229
# ReactionLibrary: Dooley
reaction( "IC3H7 + O2 <=> IC3H7O2", [7.54000E+012, 0, 0])
# Reaction 2230
# R_Recombination exact: [ O2_birad , Cd_pri_rad ]
reaction( "O2 + C3H3 <=> C3H3O2J(1)", [6.00000E+012, 0, 0])
# Reaction 2231
# R_Recombination estimate: (Average:) [ O2_birad , C_rad/H2/Ct ]
reaction( "O2 + C3H3 <=> C3H3O2J(2)", [4.52000E+012, 0, 0])
Samstag, 20. April 2013
Freitag, 19. April 2013
Laminare Brenngeschwindigkeit (burning velocity) und Zündverzugszeit (ignition delay time) für Ethanol
Abb. 31.1. Laminare (adiabate) Brenngeschwindigkeit SL für Ethanol-Luft-Gemische beim Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und von der Temperatur des unverbrannten Gases. Berechnung nach David G. Goodwin mit dem Programm Cantera und nach William H. Green mit dem Programm RMG (Reaction Mechanism Generator) für die Reaktionskinetik. Die Messwerte stammen von A.A. Konnov, 2nd Heat Flux Workshop, Warsaw, July 29, 2012 und F.N. Egolfopoulos, D.X. Du, C.K. Law, 24th Symp. (Int.) on Combust., The Combustion Institute, Pittsburgh, 1992, 833-841.
Abb. 31.2. Laminare (adiabate) Brenngeschwindigkeit SL für Ethanol-Luft-Gemische bei der Temperatur T0 = 358 K in Abhängigkeit vom Äqui- valenzverhältnis Φ sowie den Drücken p = 1 bar und p = 2 bar. Berechnung nach David G. Goodwin mit dem Programm Cantera und nach William H. Green mit dem Programm RMG (Reaction Mechanism Generator) für die Reaktionskinetik. Die Messwerte stammen von S.Y. Liao, D.L. Zhong, X.B. Pan, C. Yuan, Q. Cheng, The Open Civil Engineering Journal, vol. 6 (2012) 55-64 sowie A.A. Konnov, R.J. Meuwissen, L.P.H. de Goey, Proc. Combustion Inst., vol. 33(1) (2011) 1011-1019 und D. Bradley, M. Lawes, M.S. Mansour, Combustion Flame, vol. 156 (2009) 1462-1470.
Abb. 31.3. Zündverzugszeit τ für Ethanol-Argon-Gemische beim Äquivalenz- verhältnis Φ = 1 in Abhängigkeit von der Temperatur T und dem Druck p. Berechnung nach David G. Goodwin mit dem Programm Cantera und nach William H. Green mit dem Programm RMG (Reaction Mechanism Generator) für die Reaktionskinetik. Die Messwerte stammen von H.J. Curran, M.P. Dumphy, J.M. Simmie, C.K. Westbrook, W.J. Pitz, Proceedings of the Combustion Institute 24 (1992) 769-776.
Abb. 31.4. Zündverzugszeit für Ethanol-Luft-Gemische beim Äquivalenz- verhältnis Φ = 1 und dem Druck p = 13,4 bar in Abhängigkeit von der Temperatur T. Berechnung nach David G. Goodwin mit dem Programm Cantera und nach William H. Green mit dem Programm RMG (Reaction Mechanism Generator) für die Reaktionskinetik. Die Messwerte stammen von J. Beeckmann, O. Röhl, N. Peters, K.A. Heufer, H. Olivier, Laminar burning velocities and ignition delay times of ethanol, RWTH Aachen University (2009), Aachen, Germany.
Montag, 24. Dezember 2012
Zündverzugszeit (ignition delay time) für Methan/Dimethylether-, n-Heptan- und Methan/Ethan/Propan-Luftgemische
Abb. 31.1. Zündverzugszeit τ für Methan/Dimethylether-Luftgemische beim Äquivalenzverhältnis Φ = 0,3 in Abhängigkeit von der Temperatur T und dem Druck p. Berechnung nach David G. Goodwin mit dem Programm Cantera und dem Kinetikmodell vom LLNL (Lawrence Livermore National Laboratory) für DME. Die Messdaten sind von Z. Serinyel, C.M. Zinner, C.J. Aul, N.S. Donato, G. Bourque, E.L. Petersen, H.J. Curran: Shock Tube Ignition Delay Time Measurements and Chemical Kinetics Modelling for Mixtures of Dimethylether and Methane in Air. Proceedings of the European Combustion Meeting 2009.
Abb. 31.2. Zündverzugszeit τ für Methan/Dimethylether-Luftgemische beim Äquivalenzverhältnis Φ = 0,5 in Abhängigkeit von der Temperatur T und dem Druck p. Weitere Angaben siehe Abb. 31.1.
Abb. 31.2. Zündverzugszeit τ für Methan/Dimethylether-Luftgemische beim Äquivalenzverhältnis Φ = 0,5 in Abhängigkeit von der Temperatur T und dem Druck p. Weitere Angaben siehe Abb. 31.1.
Abb. 31.3. Zündverzugszeit τ für Methan/Dimethylether-Luftgemische beim Äquivalenzverhältnis Φ = 1 in Abhängigkeit von der Temperatur T und dem Druck p. Weitere Angaben siehe Abb. 31.1.
Abb. 31.4. Zündverzugszeit τ für Methan/Dimethylether-Luftgemische beim Äquivalenzverhältnis Φ = 2 in Abhängigkeit von der Temperatur T und dem Druck p. Weitere Angaben siehe Abb. 31.1.
Abb. 31.5. Zündverzugszeit τ für n-Heptan in Luft beim Druck p = 13,5 bar in Abhängigkeit vom Äquivalenzverhältnis Φ und von der Temperatur T. Berechnung nach David G. Goodwin mit dem Programm Cantera und dem Kinetikmodell vom LLNL (Lawrence Livermore National Laboratory) für n-Heptan. Die Messwerte sind von H. Ciezki, G. Adomeit in Combustion and Flame 93 (1993) 421-433.
Abb. 31.6. Zündverzugszeit τ für n-Heptan in Luft beim Äquivalenzverhältnis Φ = 1 in Abhängigkeit vom Druck p und von der Temperatur T. Berechnung nach David G. Goodwin mit dem Programm Cantera und dem Kinetikmodell vom LLNL (Lawrence Livermore National Laboratory) für n-Heptan. Die Messwerte sind von H. Ciezki, G. Adomeit in Combustion and Flame 93 (1993) 421-433 und M. Hartmann, M. Fikri, R. Starke, C. Schulz: Shock-Tube Investigation of Ignition Delay Times of Model Fuels, Proceedings of the European Combustion Meeting 2007.
Abb. 31.7. Zündverzugszeit τ für n-Heptan in Luft beim Äquivalenzverhältnis Φ = 0,5 in Abhängigkeit vom Druck p und von der Temperatur T. Berechnung nach David G. Goodwin mit dem Programm Cantera und dem Kinetikmodell vom LLNL (Lawrence Livermore National Laboratory) für n-Heptan. Die Messwerte sind von D. Healy, H.J. Curran, G. Moreac, Proceedings of the
European Combustion Meeting 2011.
Abb. 31.8. Zündverzugszeit τ für Luftgemische mit 70 % Methan, 15 % Ethan und 15 % Propan beim Äquivalenzverhältnis Φ = 0,5 in Abhängigkeit vom Druck p (Parameter) und von der Temperatur T. Berechnung nach David G. Goodwin mit dem Programm Cantera und dem Kinetikmodell Natural Gas III (2010) der NUI (National University if Ireland) Galway. Die Messwerte sind von D. Healy, H.J. Curran, J.M. Simmie, D.M. Kalitan, C.M. Zinner, A.B. Barrett, E.L. Petersen, G. Bourque in Combustion and Flame 155(3) (2008) 441-448.
Abb. 31.9. Zündverzugszeit τ für Luftgemische mit 70 % Methan, 15 % Ethan und 15 % Propan beim Äquivalenzverhältnis Φ = 1 in Abhängigkeit vom Druck p (Parameter) und von der Temperatur T. Weitere Angaben siehe Abb. 31.8.
Abb. 31.10. Zündverzugszeit τ für Luftgemische mit 70 % Methan, 15 % Ethan und 15 % Propan beim Äquivalenzverhältnis Φ = 2 in Abhängigkeit vom Druck p (Parameter) und von der Temperatur T. Weitere Angaben siehe Abb. 31.8.
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Abb. 31.11. Zündverzugszeit τ für Luftgemische mit 90 % Methan, 6,66 % Ethan und 3,34 % Propan beim Äquivalenzverhältnis Φ = 0,5 in Abhängigkeit vom Druck p (Parameter) und von der Temperatur T. Weitere Angaben siehe Abb. 31.8.
Abb. 31.8. Zündverzugszeit τ für Luftgemische mit 70 % Methan, 15 % Ethan und 15 % Propan beim Äquivalenzverhältnis Φ = 0,5 in Abhängigkeit vom Druck p (Parameter) und von der Temperatur T. Berechnung nach David G. Goodwin mit dem Programm Cantera und dem Kinetikmodell Natural Gas III (2010) der NUI (National University if Ireland) Galway. Die Messwerte sind von D. Healy, H.J. Curran, J.M. Simmie, D.M. Kalitan, C.M. Zinner, A.B. Barrett, E.L. Petersen, G. Bourque in Combustion and Flame 155(3) (2008) 441-448.
Abb. 31.9. Zündverzugszeit τ für Luftgemische mit 70 % Methan, 15 % Ethan und 15 % Propan beim Äquivalenzverhältnis Φ = 1 in Abhängigkeit vom Druck p (Parameter) und von der Temperatur T. Weitere Angaben siehe Abb. 31.8.
Abb. 31.10. Zündverzugszeit τ für Luftgemische mit 70 % Methan, 15 % Ethan und 15 % Propan beim Äquivalenzverhältnis Φ = 2 in Abhängigkeit vom Druck p (Parameter) und von der Temperatur T. Weitere Angaben siehe Abb. 31.8.
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Abb. 31.11. Zündverzugszeit τ für Luftgemische mit 90 % Methan, 6,66 % Ethan und 3,34 % Propan beim Äquivalenzverhältnis Φ = 0,5 in Abhängigkeit vom Druck p (Parameter) und von der Temperatur T. Weitere Angaben siehe Abb. 31.8.
Montag, 3. Dezember 2012
Laminare Brenngeschwindigkeit für Erdgas- und Biogas-Luft-Gemische
Abb. 30.1. Laminare (adiabate) Brenngeschwindigkeit SL
für Erdgas H/Luft-Gemische bei Umgebungsdruck in
Abhängigkeit vom Äquivalenzverhältnis Φ und der Temperatur Tu des unverbrannten Gases. Das Erdgas H hat die Zusammensetzung: 89,6% CH4, 1,2% C2H6, 0,6% C3H8, 5,8% N2 und 2,8% CO2. Berechung nach David G. Goodwin mit dem Programm Cantera und dem Kinetikmodell GRI 3.0 (Gas Research Institute). Die Messwerte für Methan bei 300 K sind von D. Bradley, P.H. Gaskell, X.J. Gu in Combustion and Flame 104 (1996) 176-198. Reine Kohlenwasserstoffe befinden sich hier.
Abb. 30.2. Laminare (adiabate) Brenngeschwindigkeit SL für Erdgas H/Luft-Gemische bei Umgebungsbedingungen in Abhängigkeit vom Äquivalenzverhältnis Φ und der relativen Feuchte φ der Verbrennungsluft bei 25 °C. Weitere Angaben siehe Abb. 30.1.
Abb. 30.3. Laminare (adiabate) Brenngeschwindigkeit SL für Erdgas H/Luft-Gemische bei Umgebungstemperatur in Abhängigkeit vom Äquivalenzverhältnis Φ und dem Druck p der isobaren Reaktion. Weitere Angaben siehe Abb. 30.1.
Abb. 30.4. Laminare (adiabate) Brenngeschwindigkeit SL für Biogas/Luft-Gemische bei Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und der Temperatur Tu des unverbrannten Gases. Berechung nach David G. Goodwin mit dem Programm Cantera und dem Kinetikmodell GRI 3.0 (Gas Research Institute).
Abb. 30.5. Laminare (adiabate) Brenngeschwindigkeit SL
für Biogas/Luft-Gemische bei Umgebungsbedingungen in
Abhängigkeit vom Äquivalenzverhältnis Φ und der relativen Feuchte φ der Verbrennungsluft bei 25 °C. Weitere Angaben siehe Abb. 30.4.
Abb. 30.6. Laminare (adiabate) Brenngeschwindigkeit SL
für Biogas/Luft-Gemische bei Umgebungstemperatur in
Abhängigkeit vom Äquivalenzverhältnis Φ und dem Druck p der isobaren Reaktion. Weitere Angaben siehe Abb. 30.4.
Montag, 19. November 2012
Laminare adiabate Brenngeschwindigkeit (flame speed) für Dimethyläther (DME)-, Methanol-, Ethanol- und Aceton-Luft-Gemische
Abb. 29.1. Laminare (adiabate) Brenngeschwindigkeit SL
für Dimethyläther-Luft-Gemische bei Umgebungstemperatur in
Abhängigkeit vom Äquivalenz-verhältnis Φ und dem Druck p0. Berechung nach David G. Goodwin mit dem Programm Cantera und mit der Reaktionskinetik der NUI Galway (National University of Ireland) für Propanol. Die Messwerte stammen von X. Qin, Y. Ju, Combust. Inst. 30 (2005) 204-233 und E. L. Petersen, 2010 University Turbine Systems Research Workshop, Pennsylvania State University, 19 October 2010.
Abb. 29.2. Laminare (adiabate) Brenngeschwindigkeit SL für Methanol-Luft-Gemische bei Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und der Temperatur T0. Berechung nach David G. Goodwin mit dem Programm Cantera und mit der Reaktionskinetik der UC San Diego (Combustion Research Group). Die Messwerte stammen von M. Christensen, E.J.K. Nilsson, A.A. Konnov, Proceedings of the European Combustion Meeting 2011, M. Metghalchi, J. Keck, Combust. Flame 48 (1982) 191-210, K. Saeed, C.B. Stone, Combust. Flame 139 (2004) 152-166 und P.S. Veloo, Y.L. Wang, F.N. Egolfopoulos, C.K. Westbrook, Combust. Flame 157 (2010) 1989-2004.
Abb. 29.3. Laminare (adiabate) Brenngeschwindigkeit SL für Methanol-Luft-Gemische bei 373 K und 10 bar in Abhängigkeit vom Äquivalenzverhältnis Φ. Berechung nach David G. Goodwin mit dem Programm Cantera und mit der Reaktionskinetik der UC San Diego (Combustion Research Group). Die Messwerte stammen von J. Beeckmann, H. Pitsch: Investigation of the Laminar Burning Velocities of C1-C4 alkohols, Proceedings of the European Combustion Meeting 2011.
Abb. 29.4. Laminare (adiabate) Brenngeschwindigkeit SL für Ethanol-Luft-Gemische bei Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und von der Temperatur des unverbrannten Gases. Berechung nach David G. Goodwin mit dem Programm Cantera und mit der Reaktionskinetik der NUI Galway (National University of Ireland) für Propanol. Die Messwerte stammen von A.A. Konnov, 2nd Heat Flux Workshop, Warsaw, July 29, 2012 und F.N. Egolfopoulos, D.X. Du, C.K. Law, 24th Symp. (Int.) on Combust., The Combustion Institute, Pittsburgh, 1992, 833-841.
Abb. 29.5. Laminare (adiabate) Brenngeschwindigkeit SL für Aceton-Luft-Gemische bei Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und der Temperatur des unverbrannten Gases. Berechung nach David G. Goodwin mit dem Programm Cantera und mit der Reaktionskinetik der NUI Galway (National University of Ireland) für Aceton. Die Messwerte stammen von R.J. Meuwissen, Report number WVT 2009.02, Eindhoven University of Technology, January 2009 und S. Pichon et al., Combust. Flame 156 (2) (2009), 494-504.
Abb. 29.2. Laminare (adiabate) Brenngeschwindigkeit SL für Methanol-Luft-Gemische bei Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und der Temperatur T0. Berechung nach David G. Goodwin mit dem Programm Cantera und mit der Reaktionskinetik der UC San Diego (Combustion Research Group). Die Messwerte stammen von M. Christensen, E.J.K. Nilsson, A.A. Konnov, Proceedings of the European Combustion Meeting 2011, M. Metghalchi, J. Keck, Combust. Flame 48 (1982) 191-210, K. Saeed, C.B. Stone, Combust. Flame 139 (2004) 152-166 und P.S. Veloo, Y.L. Wang, F.N. Egolfopoulos, C.K. Westbrook, Combust. Flame 157 (2010) 1989-2004.
Abb. 29.3. Laminare (adiabate) Brenngeschwindigkeit SL für Methanol-Luft-Gemische bei 373 K und 10 bar in Abhängigkeit vom Äquivalenzverhältnis Φ. Berechung nach David G. Goodwin mit dem Programm Cantera und mit der Reaktionskinetik der UC San Diego (Combustion Research Group). Die Messwerte stammen von J. Beeckmann, H. Pitsch: Investigation of the Laminar Burning Velocities of C1-C4 alkohols, Proceedings of the European Combustion Meeting 2011.
Abb. 29.4. Laminare (adiabate) Brenngeschwindigkeit SL für Ethanol-Luft-Gemische bei Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und von der Temperatur des unverbrannten Gases. Berechung nach David G. Goodwin mit dem Programm Cantera und mit der Reaktionskinetik der NUI Galway (National University of Ireland) für Propanol. Die Messwerte stammen von A.A. Konnov, 2nd Heat Flux Workshop, Warsaw, July 29, 2012 und F.N. Egolfopoulos, D.X. Du, C.K. Law, 24th Symp. (Int.) on Combust., The Combustion Institute, Pittsburgh, 1992, 833-841.
Abb. 29.5. Laminare (adiabate) Brenngeschwindigkeit SL für Aceton-Luft-Gemische bei Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und der Temperatur des unverbrannten Gases. Berechung nach David G. Goodwin mit dem Programm Cantera und mit der Reaktionskinetik der NUI Galway (National University of Ireland) für Aceton. Die Messwerte stammen von R.J. Meuwissen, Report number WVT 2009.02, Eindhoven University of Technology, January 2009 und S. Pichon et al., Combust. Flame 156 (2) (2009), 494-504.
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