#
# 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])
