Montag, 16. September 2013
CHEMKIN-Datei für Dimethylether (DME) und Methan
Die laminare Brenngeschwindigkeit und die Zündverzugszeit für DME und Methan ist hier.
! This chemkin file was generated by RMG
! The RMG execution terminated at 2013-08-22 17:31:36
ELEMENTS H C O N AR He END
SPECIES
AR N2 He O2 CO2
H2O CH3OCH3 CH4 C3H8 CH3OH
C2H5OH H H2 O OH
HO2 H2O2 CO C2H2 C2H4
C2H6 C3H4-A C3H6 C4H2 CH2O
CH2CO CH CH2 CH2(S) CH3
C2H C2H3 C2H5 c-C3H2 C3H3
C4H3-I HCO CH3O CH2OH HCCO
CH2CHO C3H5-A C4H10 CH3CHO PC4H9
SC4H9 PC4H9O2 SC4H9O2 C3H5O2 HOCO
CH3O2H CH3O2 CH2O2H C2H5O CH3OCH2
IC3H7 CH3OCH2O2 NC3H7 CH3OCH2O CH3OCHO
CH3OCO CH2OCHO OOCH2OCHO CH2OCH2O2H CH3CO
CH3CHCO C2H3O1-2 C C3H4-P C3H2
C3H5-T C3H5-S CH3CO2 C4H8-1 C4H71-3
C4H6 H2CC C4H8-2 C2H5CHCO
END
THERMO ALL
300.000 1000.000 5000.000
AR L 6/88Ar 1 G 200.000 6000.000 1000. 1
0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.74537500E+03 0.43796749E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.74537500E+03 0.43796749E+01 4
N2 G 8/02N 2 G 200.000 6000.000 1000. 1
2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2
-9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3
2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 4
Ne L10/90Ne 1 G 200.0 6000.00 1000.0 1
0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.74537500E+03 0.33553227E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.74537498E+03 0.33553227E+01 4
He REF ELEMENT He 1 G 200.000 6000.000 1000. 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00010295)
O2 C 0H 0O 2 G 250.000 5000.000 995.043 1
3.27573492E+00 1.37750101E-03-5.55093355E-07 9.57662136E-11-5.98886255E-15 2
-1.06559552E+03 5.54832376E+00 3.54869986E+00-1.28797020E-03 5.82700881E-06 3
-5.76400113E-09 1.86418279E-12-1.04228473E+03 4.62288176E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009360)
CO2 C 1H 0O 2 G 250.000 5000.000 995.043 1
4.77187421E+00 2.50753752E-03-8.66432080E-07 1.35553288E-10-7.93318979E-15 2
-4.90762840E+04-2.71725050E+00 3.39699776E+00 1.18527960E-03 1.14517615E-05 3
-1.50350636E-08 5.54162537E-12-4.84636006E+04 5.61270333E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009881)
H2O C 0H 2O 1 G 250.000 5000.000 995.043 1
2.83110126E+00 2.78038993E-03-6.99588917E-07 8.21825094E-11-3.71156245E-15 2
-2.99689311E+04 5.95849852E+00 3.95832312E+00-3.20926152E-04 1.81982312E-06 3
-1.61474813E-10-3.05372223E-13-3.02640525E+04 1.70170137E-01 4
!Primary Thermo Library: DFT_QCI (Species ID: DME)
CH3OCH3 C 2H 6O 1 G 250.000 5000.000 995.043 1
5.25390915E+00 1.65360191E-02-5.89496463E-06 9.50822649E-10-5.70643318E-14 2
-2.47774338E+04-3.46221613E+00 3.99547944E+00 6.92734806E-03 3.07006558E-05 3
-3.83817777E-08 1.35470182E-11-2.38008751E+04 6.25141536E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009193)
CH4 C 1H 4 G 250.000 5000.000 995.043 1
1.30383064E+00 1.06312170E-02-3.63140341E-06 5.65079843E-10-3.30334874E-14 2
-9.84472024E+03 1.18953866E+01 4.13429347E+00-5.99159306E-03 2.93330551E-05 3
-2.68176503E-08 8.17758596E-12-1.01483723E+04-4.41255344E-01 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00003749)
C3H8 C 3H 8 G 250.000 5000.000 995.043 1
7.39040044E+00 1.93494966E-02-6.81221609E-06 1.09026926E-09-6.50630141E-14 2
-1.63822386E+04-1.71504126E+01 3.81651685E+00 4.45590583E-03 5.97486434E-05 3
-7.30573201E-08 2.59891448E-11-1.42224570E+04 7.35257278E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009219)
CH3OH C 1H 4O 1 G 250.000 5000.000 995.043 1
3.49735511E+00 1.04035194E-02-3.70244662E-06 5.97019947E-10-3.58241141E-14 2
-2.59124675E+04 5.34848450E+00 4.08696127E+00-3.15111615E-03 3.35910712E-05 3
-3.56853666E-08 1.19180755E-11-2.54761117E+04 5.28916004E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: ethanol)
C2H5OH C 2H 6O 1 G 250.000 5000.000 995.043 1
6.62695958E+00 1.44892761E-02-4.91513197E-06 7.65912135E-10-4.48549062E-14 2
-3.16114285E+04-9.75269969E+00 3.76029581E+00 5.21319479E-03 4.04235373E-05 3
-5.06180748E-08 1.81432104E-11-3.00112302E+04 9.23723805E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009800)
H C 0H 1 G 250.000 5000.000 995.043 1
2.50000000E+00 1.94847979E-16-1.10543914E-19 2.31874113E-23-1.27039788E-27 2
2.54706576E+04-4.49305799E-01 2.50000000E+00 4.49968562E-16-1.26455356E-18 3
1.31186362E-21-4.54562432E-25 2.54706576E+04-4.49305799E-01 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009809)
H2 C 0H 2 G 250.000 5000.000 995.043 1
3.23597865E+00 3.41872004E-04 1.23407858E-07-4.57800734E-11 3.78637707E-15 2
-9.64700069E+02-2.79075150E+00 3.40255781E+00 1.01721558E-04-1.62009963E-07 3
5.79222153E-10-2.62226797E-13-1.01911266E+03-3.70041102E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00010285)
O C 0H 0O 1 G 250.000 5000.000 995.043 1
2.50000000E+00 1.94847979E-16-1.10543914E-19 2.31874113E-23-1.27039788E-27 2
2.92199028E+04 5.12391280E+00 2.50000000E+00 4.49968562E-16-1.26455356E-18 3
1.31186362E-21-4.54562432E-25 2.92199028E+04 5.12391280E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00010102)
OH C 0H 1O 1 G 250.000 5000.000 995.043 1
2.93119405E+00 9.44009457E-04-1.92099986E-07 1.59260471E-11-3.62890589E-16 2
3.90227219E+03 5.31991702E+00 3.47847173E+00 1.29552078E-03-4.56835304E-06 3
5.52497719E-09-2.03195029E-12 3.66704456E+03 2.04761842E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00010103)
HO2 C 0H 1O 2 G 250.000 5000.000 995.043 1
3.93891938E+00 2.49134217E-03-7.86894875E-07 1.15425499E-10-6.44483776E-15 2
1.12296544E+02 4.12896553E+00 3.95968629E+00-2.13114054E-03 1.30237937E-05 3
-1.37219091E-08 4.62191757E-12 3.32869306E+02 5.15800548E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009882)
H2O2 C 0H 2O 2 G 250.000 5000.000 995.043 1
4.67839384E+00 3.94739445E-03-1.26880126E-06 1.89252448E-10-1.07219649E-14 2
-1.80606399E+04 5.27004318E-02 3.89827164E+00 1.99039933E-03 9.35892035E-06 3
-1.20750954E-08 4.36302224E-12-1.76532559E+04 5.07940792E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009358)
CO C 1H 0O 1 G 250.000 5000.000 995.043 1
2.88218860E+00 1.58752970E-03-5.94344327E-07 9.86563142E-11-6.03587931E-15 2
-1.41783514E+04 6.99435771E+00 3.56417359E+00-5.26632067E-04 1.64695609E-06 3
-7.69352808E-10 5.28495240E-14-1.43451305E+04 3.55149887E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00002305)
C2H2 C 2H 2 G 250.000 5000.000 995.043 1
5.45651194E+00 3.50555161E-03-8.23727794E-07 8.56224048E-11-3.19249509E-15 2
2.54041135E+04-8.55838429E+00 3.15464239E+00 5.67077088E-03 6.59742636E-06 3
-1.20453922E-08 4.84331906E-12 2.62131066E+04 4.29861452E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00002577)
C2H4 C 2H 4 G 250.000 5000.000 995.043 1
4.53370569E+00 9.57308713E-03-3.23408854E-06 5.01623403E-10-2.92495620E-14 2
4.05240745E+03-3.34571790E+00 3.90849430E+00-6.61973360E-03 4.93751261E-05 3
-5.36388906E-08 1.83200843E-11 5.10288607E+03 4.32080737E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00002784)
C2H6 C 2H 6 G 250.000 5000.000 995.043 1
4.31432931E+00 1.47965141E-02-5.13777267E-06 8.13192623E-10-4.81447582E-14 2
-1.25000423E+04-2.38870767E+00 3.97360158E+00-3.06302033E-03 5.07725418E-05 3
-5.60673537E-08 1.91223516E-11-1.14802815E+04 4.03689134E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: allene)
C3H4-A C 3H 4 G 250.000 5000.000 995.043 1
7.01202465E+00 9.64707138E-03-3.09320625E-06 4.60665302E-10-2.60492710E-14 2
1.95652447E+04-1.42869132E+01 3.65057001E+00 3.67676994E-03 3.52771151E-05 3
-4.49247035E-08 1.63207567E-11 2.11987240E+04 6.76008841E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: C3H6)
C3H6 C 3H 6 G 250.000 5000.000 995.043 1
6.33727666E+00 1.53694744E-02-5.24704464E-06 8.20631166E-10-4.81725273E-14 2
-8.81158056E+02-9.99988447E+00 3.78694747E+00 3.23847432E-03 4.67820838E-05 3
-5.66449741E-08 2.00696363E-11 7.34467900E+02 7.85935081E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: HCCCCH)
C4H2 C 4H 2 G 250.000 5000.000 995.043 1
9.28443799E+00 5.28870961E-03-1.47630987E-06 1.93916488E-10-9.83764919E-15 2
5.18609262E+04-2.58114941E+01 2.91603164E+00 2.24581589E-02-1.46491592E-05 3
5.04267956E-10 2.05161828E-12 5.35456786E+04 6.97805931E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009076)
CH2O C 1H 2O 1 G 250.000 5000.000 995.043 1
2.89495423E+00 6.59935990E-03-2.45847721E-06 4.07532907E-10-2.48942811E-14 2
-1.43223113E+04 7.66710900E+00 4.15895260E+00-5.00227292E-03 2.48600723E-05 3
-2.44811473E-08 7.88287165E-12-1.42510596E+04 3.19736087E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00002431)
CH2CO C 2H 2O 1 G 250.000 5000.000 995.043 1
6.22122851E+00 5.49787969E-03-1.76188900E-06 2.62214621E-10-1.48233405E-14 2
-8.15935906E+03-8.71568740E+00 3.76556664E+00 5.61181388E-03 1.27757494E-05 3
-1.93329426E-08 7.38442436E-12-7.18760399E+03 5.54657758E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009010)
CH C 1H 1 G 250.000 5000.000 995.043 1
2.60390342E+00 1.65740283E-03-4.08551381E-07 4.41529946E-11-1.74774104E-15 2
7.10753424E+04 6.90310860E+00 3.46420815E+00 4.09864469E-04-1.86067896E-06 3
3.24996854E-09-1.36820234E-12 7.07946864E+04 2.20694472E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009015)
CH2 C 1H 2 G 250.000 5000.000 995.043 1
3.46623393E+00 2.49871931E-03-6.72290011E-07 8.50756745E-11-4.16505897E-15 2
4.60368887E+04 2.90433157E+00 3.94279830E+00-2.49882821E-04 4.72664870E-06 3
-4.37331506E-09 1.32732483E-12 4.59832789E+04 8.14732097E-01 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009012)
CH2(S) C 1H 2 G 250.000 5000.000 995.043 1
2.83948889E+00 3.42672794E-03-1.12432398E-06 1.70959126E-10-9.84943711E-15 2
5.07556524E+04 5.71929061E+00 4.05212557E+00-1.21045555E-03 5.50803693E-06 3
-4.03274187E-09 9.86037426E-13 5.05025684E+04-1.84041868E-01 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009089)
CH3 C 1H 3 G 250.000 5000.000 995.043 1
3.29357244E+00 5.17342537E-03-1.59469094E-06 2.30721655E-10-1.27839589E-14 2
1.64213935E+04 2.99099001E+00 3.95487471E+00-8.01537496E-05 1.02371184E-05 3
-1.03175622E-08 3.29596781E-12 1.64182649E+04 4.49456912E-01 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00002295)
C2H C 2H 1 G 250.000 5000.000 995.043 1
3.81448316E+00 3.44058665E-03-1.03160288E-06 1.42507490E-10-7.56336893E-15 2
6.68933830E+04 3.12704204E+00 3.37805007E+00 8.95689354E-03-1.50182141E-05 3
1.33128220E-08-4.27114089E-12 6.67940033E+04 4.29460326E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00002447)
C2H3 C 2H 3 G 250.000 5000.000 995.043 1
4.94368031E+00 6.48172735E-03-2.08990190E-06 3.12650209E-10-1.77384020E-14 2
3.39050256E+04-2.79958383E+00 3.84584251E+00-2.84495966E-03 3.26823759E-05 3
-3.68615156E-08 1.28086762E-11 3.48037062E+04 5.90934413E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00002703)
C2H5 C 2H 5 G 250.000 5000.000 995.043 1
4.59320890E+00 1.18436237E-02-4.07290481E-06 6.40369771E-10-3.77359054E-14 2
1.19693206E+04-8.17949459E-01 3.93585841E+00-1.41361383E-03 3.98804465E-05 3
-4.48664018E-08 1.54302743E-11 1.28872636E+04 6.30535006E+00 4
!Primary Thermo Library: RMG-minimal (Species ID: C3H2)
c-C3H2 C 3H 2 G 250.000 5000.000 995.043 1
6.39467400E+00 5.47268049E-03-1.86221603E-06 2.89988832E-10-1.69240522E-14 2
5.46105708E+04-1.10169869E+01 3.79975761E+00-4.35792264E-03 4.35015358E-05 3
-5.05675474E-08 1.79023823E-11 5.61300609E+04 6.52947317E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: C3H3)
C3H3 C 3H 3 G 250.000 5000.000 995.043 1
7.51985508E+00 6.50322042E-03-1.96893451E-06 2.79870092E-10-1.52565270E-14 2
3.94630812E+04-1.51235496E+01 3.60974313E+00 1.22080327E-02 4.52637831E-06 3
-1.41854882E-08 6.16008984E-12 4.07369530E+04 6.21202774E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: CH2CCCH)
C4H3-I C 4H 3 G 250.000 5000.000 995.043 1
8.78775488E+00 8.62609333E-03-2.93394866E-06 4.56340148E-10-2.66877631E-14 2
5.64497123E+04-1.79488408E+01 3.62647950E+00 2.34279007E-02-1.62836174E-05 3
3.39491692E-09 7.43872985E-13 5.77712173E+04 8.40484771E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009325)
HCO C 1H 1O 1 G 250.000 5000.000 995.043 1
3.38824513E+00 3.47370886E-03-1.31622717E-06 2.20268990E-10-1.35362109E-14 2
3.84534595E+03 6.58067081E+00 4.09547115E+00-2.24253472E-03 1.16321956E-05 3
-1.13569642E-08 3.62429212E-12 3.84684343E+03 3.88697939E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009173)
CH3O C 1H 3O 1 G 250.000 5000.000 995.043 1
3.59674992E+00 8.26039134E-03-2.98274856E-06 4.85185136E-10-2.92638617E-14 2
2.11601755E+02 3.88792942E+00 4.08444772E+00-7.08980768E-03 4.03418534E-05 3
-4.20652101E-08 1.40590323E-11 7.77409063E+02 4.86832147E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00009174)
CH2OH C 1H 3O 1 G 250.000 5000.000 995.043 1
4.86003674E+00 6.20020032E-03-2.05012442E-06 3.13970799E-10-1.81756349E-14 2
-3.63595407E+03-5.13882381E-01 3.89595787E+00 4.86276094E-03 7.82443507E-06 3
-1.15669023E-08 4.28965682E-12-3.18602357E+03 5.42923104E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00003017)
HCCO C 2H 1O 1 G 250.000 5000.000 995.043 1
6.13838337E+00 3.09573294E-03-9.88693828E-07 1.49194259E-10-8.56303361E-15 2
1.91413365E+04-6.74704597E+00 3.29051131E+00 9.25727723E-03-2.30750482E-06 3
-4.30672065E-09 2.45249128E-12 1.99698080E+04 8.29325984E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00002559)
CH2CHO C 2H 3O 1 G 250.000 5000.000 995.043 1
5.63174412E+00 8.74493835E-03-3.17610156E-06 5.21274411E-10-3.16843104E-14 2
6.73322257E+02-3.06220587E+00 3.98085000E+00 5.89631084E-03 1.54166619E-05 3
-2.15154988E-08 7.91184833E-12 1.47142911E+03 7.25372040E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: allyl)
C3H5-A C 3H 5 G 250.000 5000.000 995.043 1
7.95056965E+00 1.11534659E-02-3.53163408E-06 5.18307208E-10-2.89251494E-14 2
1.67462827E+04-1.94624831E+01 3.51937056E+00 2.52896641E-03 4.93235288E-05 3
-6.15956902E-08 2.22856112E-11 1.89369360E+04 8.47010550E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: nbutane)
C4H10 C 4H 10 G 250.000 5000.000 995.043 1
8.95746623E+00 2.55983809E-02-8.95280587E-06 1.42523659E-09-8.47629809E-14 2
-1.97168954E+04-2.32303903E+01 3.69284398E+00 2.02791310E-02 3.89876964E-05 3
-5.74414987E-08 2.14253454E-11-1.73581535E+04 8.73004860E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00002656)
CH3CHO C 2H 4O 1 G 250.000 5000.000 995.043 1
5.41636897E+00 1.16878532E-02-4.26872206E-06 6.99711090E-10-4.24345803E-14 2
-2.25370888E+04-3.46678466E+00 4.00932485E+00 1.87985346E-03 3.38284568E-05 3
-4.04436216E-08 1.42187651E-11-2.14915112E+04 7.16128648E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: butyl_1)
PC4H9 C 4H 9 G 250.000 5000.000 995.043 1
9.61359278E+00 2.20848260E-02-7.59981399E-06 1.19595402E-09-7.05396599E-14 2
5.02410144E+03-2.36476316E+01 3.57503760E+00 1.91880380E-02 3.77270780E-05 3
-5.66152655E-08 2.13491344E-11 7.57095668E+03 1.22140598E+01 4
!Primary Thermo Library: DFT_QCI (Species ID: butyl_2)
SC4H9 C 4H 9 G 250.000 5000.000 995.043 1
8.27384521E+00 2.36883495E-02-8.32191505E-06 1.32865664E-09-7.91670684E-14 2
4.06372908E+03-1.60446279E+01 3.75291966E+00 1.52307997E-02 4.45736400E-05 3
-6.10080825E-08 2.23404957E-11 6.28183009E+03 1.23685891E+01 4
!Estimated by RMG using Group Additivity
PC4H9O2 C 4H 9O 2 G 250.000 5000.000 995.043 1
1.32849051E+01 2.45842001E-02-9.43576176E-06 1.60266641E-09-9.95701331E-14 2
-1.29516261E+04-3.80734913E+01 3.87887659E+00 3.41930371E-02 1.85940084E-05 3
-4.56613663E-08 1.89318873E-11-9.68355614E+03 1.42741429E+01 4
!Estimated by RMG using Group Additivity
SC4H9O2 C 4H 9O 2 G 250.000 5000.000 995.043 1
1.32366705E+01 2.42437352E-02-8.16049949E-06 1.25906880E-09-7.31584161E-14 2
-1.51245220E+04-3.87424352E+01 3.19022680E+00 3.75245056E-02 1.26794630E-05 3
-4.00794060E-08 1.71910305E-11-1.17833368E+04 1.64186317E+01 4
!Primary Thermo Library: DFT_QCI (Species ID: allylperoxy)
C3H5O2 C 3H 5O 2 G 250.000 5000.000 995.043 1
1.02976061E+01 1.44717190E-02-5.07378983E-06 8.08952711E-10-4.81439706E-14 2
6.22317227E+03-2.40569977E+01 3.58445897E+00 2.04636748E-02 1.75420033E-05 3
-3.55474723E-08 1.44136818E-11 8.59848491E+03 1.35192796E+01 4
!Primary Thermo Library: DFT_QCI (Species ID: HOCO)
HOCO C 1H 1O 2 G 250.000 5000.000 995.043 1
6.77898169E+00 2.43741073E-03-8.14958379E-07 1.24023826E-10-7.09162517E-15 2
-2.45036854E+04-9.96412738E+00 3.77245595E+00 3.09968106E-03 1.54076739E-05 3
-2.22827978E-08 8.52135459E-12-2.33398228E+04 7.36745923E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: CH3OOH)
CH3O2H C 1H 4O 2 G 250.000 5000.000 995.043 1
6.63714182E+00 9.69916414E-03-3.35855066E-06 5.31021878E-10-3.14240460E-14 2
-1.82776041E+04-7.80980553E+00 3.81260003E+00 8.08514089E-03 1.86241730E-05 3
-2.72951526E-08 1.02505935E-11-1.70734851E+04 9.02898654E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: CH3OO)
CH3O2 C 1H 3O 2 G 250.000 5000.000 995.043 1
5.38058825E+00 8.87579777E-03-3.16061472E-06 5.09076131E-10-3.05004803E-14 2
-7.40618479E+02-1.70515366E+00 3.93999601E+00 8.23092716E-04 2.98477451E-05 3
-3.55881896E-08 1.25517043E-11 2.31415126E+02 8.68150082E+00 4
!Estimated by RMG using Group Additivity
CH2O2H C 1H 3O 2 G 250.000 5000.000 995.043 1
7.35066358E+00 7.88965003E-03-2.90457558E-06 4.73945953E-10-2.85925374E-14 2
4.65513017E+03-1.28606414E+01 3.81303407E+00 1.21039003E-02 5.82748261E-06 3
-1.54831465E-08 6.51982218E-12 5.85453866E+03 6.67808529E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: CH3CH2O)
C2H5O C 2H 5O 1 G 250.000 5000.000 995.043 1
6.54101793E+00 1.30116635E-02-4.56057217E-06 7.26822626E-10-4.32500133E-14 2
-4.51492149E+03-8.44673503E+00 3.84395412E+00 8.75188561E-03 2.46264503E-05 3
-3.40807565E-08 1.25341502E-11-3.23056148E+03 8.30836472E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: CH3OCH2)
CH3OCH2 C 2H 5O 1 G 250.000 5000.000 995.043 1
6.08596992E+00 1.31670824E-02-4.72214454E-06 7.64951703E-10-4.60429513E-14 2
-2.38900030E+03-5.49781810E+00 3.93603329E+00 8.58340762E-03 2.21258561E-05 3
-3.05812623E-08 1.11857835E-11-1.30637158E+03 8.15387394E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: ipropyl)
IC3H7 C 3H 7 G 250.000 5000.000 995.043 1
5.87944564E+00 1.83566823E-02-6.44679115E-06 1.02889924E-09-6.12835680E-14 2
7.54520827E+03-5.48674265E+00 3.90521128E+00 4.61724076E-03 4.69406056E-05 3
-5.66322452E-08 1.99261427E-11 9.01116534E+03 9.42005323E+00 4
!Estimated by RMG using Group Additivity
CH3OCH2O2 C 2H 5O 3 G 250.000 5000.000 995.043 1
8.88965560E+00 1.68422587E-02-7.23144311E-06 1.30971824E-09-8.46060899E-14 2
-2.08670513E+04-1.44823323E+01 4.45521970E+00 2.68121696E-02-1.04178039E-05 3
-4.49013197E-09 3.36613093E-12-1.95956355E+04 8.84353432E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: npropyl)
NC3H7 C 3H 7 G 250.000 5000.000 995.043 1
7.30431994E+00 1.64557482E-02-5.52962303E-06 8.54945669E-10-4.97776639E-14 2
8.62895463E+03-1.30921375E+01 3.67314085E+00 8.10468193E-03 4.16530868E-05 3
-5.39342658E-08 1.95389722E-11 1.04876498E+04 1.01167533E+01 4
!Primary Thermo Library: DFT_QCI (Species ID: HOCH2CHOH)
CH3OCH2O C 2H 5O 2 G 250.000 5000.000 995.043 1
1.29570997E+01 7.66364240E-03-2.24983298E-06 3.13984108E-10-1.68707941E-14 2
-3.02181824E+04-4.02679425E+01 3.19077042E+00 2.61262117E-02 1.26981280E-06 3
-2.30492419E-08 1.11304720E-11-2.72450150E+04 1.19739841E+01 4
!Primary Thermo Library: DFT_QCI (Species ID: methyl_formate)
CH3OCHO C 2H 4O 2 G 250.000 5000.000 995.043 1
6.52443311E+00 1.48375289E-02-5.85301622E-06 1.00154509E-09-6.23686617E-14 2
-4.62510753E+04-8.06446391E+00 4.14839769E+00 3.66324806E-03 4.22354474E-05 3
-5.21499399E-08 1.85509715E-11-4.47521842E+04 8.54248298E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: CH3OCO)
CH3OCO C 2H 3O 2 G 250.000 5000.000 995.043 1
6.65500642E+00 1.10989708E-02-4.27926749E-06 7.23793889E-10-4.47748872E-14 2
-2.17962110E+04-6.55956648E+00 4.02020874E+00 8.79870425E-03 1.86226060E-05 3
-2.76409213E-08 1.03531327E-11-2.06336406E+04 9.34572910E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: CH2OCHO)
CH2OCHO C 2H 3O 2 G 250.000 5000.000 995.043 1
9.28389299E+00 9.11412244E-03-3.65841480E-06 6.32065310E-10-3.95776159E-14 2
-2.25470458E+04-2.17139615E+01 3.85846973E+00 1.28380308E-02 1.79918992E-05 3
-3.21399387E-08 1.27836295E-11-2.05719885E+04 8.93266889E+00 4
!Estimated by RMG using Group Additivity
OOCH2OCHO C 2H 3O 4 G 250.000 5000.000 995.043 1
1.03489760E+01 1.45143490E-02-7.47463459E-06 1.47143692E-09-9.93882214E-14 2
-4.17515562E+04-1.87192401E+01 4.93743733E+00 3.24243389E-02-2.86787265E-05 3
1.17955222E-08-1.71783236E-12-4.04843144E+04 8.31765030E+00 4
!Estimated by RMG using Group Additivity
CH2OCH2O2H C 2H 5O 3 G 250.000 5000.000 995.043 1
1.22125980E+01 1.35499998E-02-6.12102920E-06 1.13718026E-09-7.44848581E-14 2
-1.76013677E+04-3.25291946E+01 4.23060073E+00 3.05324840E-02-8.95193752E-06 3
-1.22215873E-08 7.11470595E-12-1.52651227E+04 9.69708421E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: acetyl)
CH3CO C 2H 3O 1 G 250.000 5000.000 995.043 1
5.10542754E+00 9.07658452E-03-3.19566473E-06 5.10653278E-10-3.04329341E-14 2
-3.40261851E+03-4.18685612E-01 3.94179415E+00 1.44234790E-03 2.68726838E-05 3
-3.20697164E-08 1.12794598E-11-2.56153576E+03 8.25212155E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: methylketene)
CH3CHCO C 3H 4O 1 G 250.000 5000.000 995.043 1
7.13712926E+00 1.25417298E-02-4.41297550E-06 7.05171733E-10-4.20375738E-14 2
-1.07711920E+04-1.08893460E+01 3.80991614E+00 1.08481437E-02 2.08557799E-05 3
-3.14438485E-08 1.18590284E-11-9.36306243E+03 8.89450996E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: oxiranyl)
C2H3O1-2 C 2H 3O 1 G 250.000 5000.000 995.043 1
6.74061098E+00 7.48203974E-03-2.41393460E-06 3.60344399E-10-2.03671917E-14 2
1.70234626E+04-1.19399945E+01 3.69377960E+00-5.66194401E-03 5.56780542E-05 3
-6.42062456E-08 2.26450523E-11 1.88868532E+04 9.06060217E+00 4
!Primary Thermo Library: GRIMech.0 (Species ID: s00000208)
C C 1H 0 G 250.000 5000.000 995.043 1
2.50000000E+00 1.94847979E-16-1.10543914E-19 2.31874113E-23-1.27039788E-27 2
8.54418734E+04 4.76773325E+00 2.50000000E+00 4.49968562E-16-1.26455356E-18 3
1.31186362E-21-4.54562432E-25 8.54418734E+04 4.76773325E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: propyne)
C3H4-P C 3H 4 G 250.000 5000.000 995.043 1
6.44971528E+00 1.03184434E-02-3.40351205E-06 5.16758602E-10-2.96533283E-14 2
1.94543773E+04-1.11089647E+01 3.71847655E+00 6.55340915E-03 2.44989828E-05 3
-3.30692699E-08 1.21501552E-11 2.07278470E+04 5.72194160E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: HCCCH(T))
C3H2 C 3H 2 G 250.000 5000.000 995.043 1
6.98595016E+00 5.22566157E-03-1.89497613E-06 3.09223011E-10-1.87480056E-14 2
6.34899795E+04-8.97178906E+00 3.84347619E+00 2.58569362E-02-4.50539715E-05 3
3.73038830E-08-1.13432142E-11 6.37193762E+04 4.18343845E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: propen2yl)
C3H5-T C 3H 5 G 250.000 5000.000 995.043 1
6.15878356E+00 1.32231447E-02-4.59559368E-06 7.28076034E-10-4.31431095E-14 2
2.75581030E+04-7.08420979E+00 3.85047670E+00 6.32848760E-03 3.01796059E-05 3
-3.89063276E-08 1.40190269E-11 2.88181721E+04 8.06399178E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: propen1yl)
C3H5-S C 3H 5 G 250.000 5000.000 995.043 1
6.71125032E+00 1.24216352E-02-4.19775545E-06 6.51689483E-10-3.80546019E-14 2
2.91505939E+04-1.04282262E+01 3.74935366E+00 6.56664041E-03 3.14036283E-05 3
-4.11398282E-08 1.49689729E-11 3.06193339E+04 8.26488295E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: acetyloxy)
CH3CO2 C 2H 3O 2 G 250.000 5000.000 995.043 1
7.69851764E+00 9.36083259E-03-3.26278084E-06 5.17145685E-10-3.06152240E-14 2
-2.59358016E+04-1.39793905E+01 3.73532468E+00 4.96615842E-03 3.40036030E-05 3
-4.49803392E-08 1.65583554E-11-2.41408225E+04 1.01774445E+01 4
!Primary Thermo Library: DFT_QCI (Species ID: butene1)
C4H8-1 C 4H 8 G 250.000 5000.000 995.043 1
8.89413554E+00 2.04746212E-02-7.01098169E-06 1.09906651E-09-6.46335582E-14 2
-4.42990467E+03-2.17993178E+01 3.60528963E+00 1.33440794E-02 4.65372612E-05 3
-6.34525217E-08 2.33581029E-11-1.97185242E+03 1.07526677E+01 4
!Primary Thermo Library: DFT_QCI (Species ID: m1_allyl)
C4H71-3 C 4H 7 G 250.000 5000.000 995.043 1
9.00592483E+00 1.82962505E-02-6.29119816E-06 9.86908242E-10-5.80241836E-14 2
1.21946209E+04-2.24194410E+01 3.59557341E+00 1.17960970E-02 4.60927734E-05 3
-6.26412695E-08 2.30966904E-11 1.46698268E+04 1.06828242E+01 4
!Primary Thermo Library: DFT_QCI (Species ID: butadiene13)
C4H6 C 4H 6 G 250.000 5000.000 995.043 1
1.19556464E+01 1.22672423E-02-3.93122853E-06 5.85090162E-10-3.30143922E-14 2
7.85431705E+03-4.17640258E+01 3.25524335E+00 4.79625845E-03 7.13172330E-05 3
-9.27004253E-08 3.41754317E-11 1.16870812E+04 1.07260430E+01 4
!Estimated by RMG using Group Additivity
H2CC C 2H 2 G 250.000 5000.000 995.043 1
4.44135319E+00 9.92836069E-03-3.43132012E-06 5.14497247E-10-2.88580771E-14 2
4.75543887E+04-1.56564687E+00 3.72889177E+00-6.85337066E-03 5.14821573E-05 3
-5.61188803E-08 1.91852373E-11 4.86687487E+04 6.75512358E+00 4
!Primary Thermo Library: DFT_QCI (Species ID: butene2c)
C4H8-2 C 4H 8 G 250.000 5000.000 995.043 1
7.69729340E+00 2.21271108E-02-7.81940902E-06 1.25340203E-09-7.48830802E-14 2
-4.78864640E+03-1.51139519E+01 3.81168526E+00 1.19853557E-02 4.63039534E-05 3
-6.10275412E-08 2.21100641E-11-2.74003515E+03 1.00210298E+01 4
!Estimated by RMG using Group Additivity
C2H5CHCO C 4H 6O 1 G 250.000 5000.000 995.043 1
9.47021547E+00 1.82476323E-02-6.53635519E-06 1.05724137E-09-6.35543518E-14 2
-1.48244920E+04-2.17946602E+01 3.71988204E+00 2.03401963E-02 2.20013073E-05 3
-3.92960042E-08 1.54098008E-11-1.26393543E+04 1.11485839E+01 4
END
REACTIONS CAL/MOL MOLES
H+O2=O+OH 1.040e+14 0.00 15286.00
O+H2=H+OH 3.818e+12 0.00 7948.00
DUP
O+H2=H+OH 8.792e+14 0.00 19170.00
DUP
H2+OH=H2O+H 2.160e+08 1.51 3430.00
OH+OH=O+H2O 3.340e+04 2.42 -1930.00
H2O+H2O=H+OH+H2O 1.006e+26 -2.44 120180.00
HO2+H=H2+O2 2.750e+06 2.09 -1451.00
HO2+H=OH+OH 7.079e+13 0.00 295.00
HO2+O=O2+OH 2.850e+10 1.00 -723.93
HO2+OH=H2O+O2 2.890e+13 0.00 -497.00
HO2+HO2=H2O2+O2 4.200e+14 0.00 11982.00
DUP
HO2+HO2=H2O2+O2 1.300e+11 0.00 -1629.30
DUP
H2O2+H=H2O+OH 2.410e+13 0.00 3970.00
H2O2+H=HO2+H2 4.820e+13 0.00 7950.00
H2O2+O=OH+HO2 9.550e+06 2.00 3970.00
H2O2+OH=HO2+H2O 1.740e+12 0.00 318.00
DUP
H2O2+OH=HO2+H2O 7.590e+13 0.00 7270.00
DUP
H2+m=H+H+m 4.577e+19 -1.40 104380.00
H2/2.5/ H2O/12.0/ CO/1.9/ CO2/3.8/ AR/0.0/ He/0.0/
O+O+m=O2+m 6.165e+15 -0.50 0.00
H2/2.5/ H2O/12.0/ AR/0.0/ He/0.0/ CO/1.9/ CO2/3.8/
O+H+m=OH+m 4.714e+18 -1.00 0.00
H2/2.5/ H2O/12.0/ AR/0.75/ He/0.75/ CO/1.9/ CO2/3.8/
H2O+m=H+OH+m 6.064e+27 -3.32 120790.00
H2/3.0/ H2O/0.0/ He/1.1/ N2/2.0/ O2/1.5/ CO/1.9/ CO2/3.8/
H+O2(+m)=HO2(+m) 4.651e+12 0.44 0.00
H2/2.0/ H2O/14.0/ O2/0.78/ CO/1.9/ CO2/3.8/ AR/0.67/ He/0.8/
LOW/ 9.042e+19 -1.50 492.20/
TROE/ 0.5 1.0E-30 1.0E30 /
H2O2(+m)=OH+OH(+m) 2.000e+12 0.90 48749.00
H2/3.7/ H2O/7.5/ CO2/1.6/ N2/1.5/ O2/1.2/ He/0.65/ H2O2/7.7/
CO/2.8/
LOW/ 2.490e+24 -2.30 48749.00/
TROE/ 0.43 1.0E-30 1.0E30 /
C2H2+O=CH2+CO 2.170e+06 2.10 1569.52
C2H2+O=HCCO+H 5.060e+06 2.10 1569.52
C4H2+O=c-C3H2+CO 7.890e+12 0.00 1347.35
O2+CO=CO2+O 1.260e+13 0.00 47037.74
O2+CH=CO+OH 1.660e+13 0.00 0.00
O2+CH=CO2+H 1.660e+13 0.00 0.00
O2+CH2=CO2+H2 5.430e+12 0.00 1490.68
O2+CH2=CO2+H+H 5.430e+12 0.00 1490.68
O2+CH2=CO+OH+H 8.150e+12 0.00 1490.68
O2+CH2=CO+H2O 1.480e+12 0.00 1490.68
O2+CH2=CH2O+O 4.200e+12 0.00 1490.68
O2+CH2(S)=CO+OH+H 3.130e+13 0.00 0.00
O2+HCO=HO2+CO 5.120e+13 0.00 1693.74
O2+HCCO=CO+CO+OH 1.630e+12 0.00 855.23
CO+OH=CO2+H 1.660e+07 1.30 -764.45
CO+HO2=CO2+OH 1.510e+14 0.00 23655.04
CO+CH=HCCO 2.770e+11 0.00 -1708.07
CO2+CH=HCO+CO 3.430e+12 0.00 685.62
CO2+CH2=CH2O+CO 2.350e+10 0.00 0.00
CH2CO+H=CH3+CO 1.810e+13 0.00 3375.54
CH2CO+O=CH2+CO2 1.330e+12 0.00 1349.74
CH2CO+O=CH2O+CO 4.580e+11 0.00 1349.74
CH2CO+O=HCO+H+CO 2.520e+11 0.00 1349.74
CH2CO+O=HCO+HCO 2.520e+11 0.00 1349.74
CH2CO+OH=CH3+CO2 2.520e+12 0.00 0.00
CH2CO+OH=CH2OH+CO 4.680e+12 0.00 0.00
H+HCO=CO+H2 9.030e+13 0.00 0.00
H+HCCO=CH2+CO 1.510e+14 0.00 0.00
CH+O=CO+H 3.970e+13 0.00 0.00
CH3+HCO=CH4+CO 1.200e+14 0.00 0.00
C2H+O=CH+CO 1.000e+13 0.00 0.00
C2H+OH=CH2+CO 1.810e+13 0.00 0.00
C2H3+O=CO+CH3 3.000e+13 0.00 0.00
C3H3+O=C2H2+CO+H 1.390e+14 0.00 0.00
O+HCO=CO+OH 3.010e+13 0.00 0.00
O+HCCO=H+CO+CO 9.640e+13 0.00 0.00
OH+HCO=H2O+CO 1.020e+14 0.00 0.00
OH+HCCO=HCO+HCO 1.000e+13 0.00 0.00
OH+HCCO=CH2O+CO 1.000e+13 0.00 0.00
HCO+HCO=CH2O+CO 3.010e+13 0.00 0.00
HCCO+HCCO=C2H2+CO+CO 1.000e+13 0.00 0.00
CH+HCCO=C2H2+CO 5.000e+13 0.00 0.00
CH2+O=CO+H+H 7.200e+13 0.00 0.00
CH2+O=CO+H2 4.800e+13 0.00 0.00
CH2+HCO=CH3+CO 1.810e+13 0.00 0.00
CH2+HCCO=C2H3+CO 3.000e+13 0.00 0.00
O2+C2H=CO2+CH 9.050e+12 0.00 0.00
O+HCO=CO2+H 3.010e+13 0.00 0.00
CH4+CH=C2H4+H 3.010e+13 0.00 -396.56
C2H2+CH=C2H+CH2 2.110e+14 0.00 -121.83
C2H4+CH=C3H4-A+H 1.320e+14 0.00 -344.00
C2H6+CH=C2H4+CH3 1.080e+14 0.00 -262.78
CH2O+CH=CH2+HCO 9.640e+13 0.00 -516.01
H+CH2=CH+H2 6.020e+12 0.00 -1786.91
CH+CH2=C2H2+H 4.000e+13 0.00 0.00
CH+CH3=C2H3+H 3.000e+13 0.00 0.00
CH+C2H3=CH2+C2H2 5.000e+13 0.00 0.00
CH+OH=HCO+H 3.000e+13 0.00 0.00
CH2+CH2=C2H2+H2 1.200e+13 0.00 795.51
CH2+CH2=C2H2+H+H 1.080e+14 0.00 795.51
CH2+CH3=C2H4+H 4.220e+13 0.00 0.00
CH2+C2H3=C2H2+CH3 1.810e+13 0.00 0.00
CH2+OH=CH2O+H 1.810e+13 0.00 0.00
CH2+HCCO=C2H+CH2O 1.000e+13 0.00 1999.52
CH4+CH2=CH3+CH3 4.300e+12 0.00 10033.44
CH4+CH2(S)=CH3+CH3 7.000e+13 0.00 0.00
C2H2+CH2=C3H4-A 1.200e+13 0.00 6614.91
C2H2+CH2(S)=C3H3+H 1.750e+14 0.00 0.00
H+CH2(S)=CH2+H 2.000e+14 0.00 0.00
H2+CH2(S)=CH3+H 7.230e+13 0.00 0.00
C2H4+CH2(S)=C3H6 9.640e+13 0.00 0.00
C2H6+CH2(S)=CH3+C2H5 2.400e+14 0.00 0.00
CH3+OH=CH2(S)+H2O 7.230e+13 0.00 2780.70
C2H2+C2H2=C4H3-I+H 2.000e+09 0.00 57811.75
C2H2+C2H=C4H2+H 9.030e+13 0.00 0.00
C2H4+O=H+CH2CHO 4.740e+06 1.88 179.17
C2H4+O=CH3+HCO 8.130e+06 1.88 179.17
C2H4+O=CH2CO+H2 6.800e+05 1.88 179.17
C4H2+OH=c-C3H2+HCO 6.680e+12 0.00 -408.50
O2+H+H2O=HO2+H2O 6.890e+15 0.00 -2085.52
O2+CH3=CH2O+OH 3.310e+11 0.00 8939.32
O2+C2H=HCCO+O 9.050e+12 0.00 0.00
O2+c-C3H2=HCO+HCCO 1.000e+13 0.00 0.00
O2+C3H3=CH2CO+HCO 3.010e+10 0.00 2866.70
CH3+CH3=C2H5+H 3.010e+13 0.00 13506.93
H+HO2=H2O+O 3.010e+13 0.00 1720.02
H+CH2OH=CH3+OH 1.020e+13 0.00 0.00
CH3+O=CH2O+H 8.430e+13 0.00 0.00
CH3+HO2=CH3O+OH 1.800e+13 0.00 0.00
C2H+OH=HCCO+H 2.000e+13 0.00 0.00
C2H5+O=CH2O+CH3 6.620e+13 0.00 0.00
O2+CH3=CH3O+O 4.400e+13 0.00 31383.18
CH4+O=CH3+OH 7.230e+08 1.56 8480.65
CH4+OH=CH3+H2O 1.570e+07 1.83 2780.70
C2H2+OH=C2H+H2O 6.000e+13 0.00 12909.70
C2H4+H=C2H3+H2 5.420e+14 0.00 14897.28
C2H4+OH=C2H3+H2O 2.050e+13 0.00 5938.84
C2H6+H=C2H5+H2 1.450e+09 1.50 7408.03
C2H6+CH3=C2H5+CH4 1.510e-07 6.00 6043.96
C2H6+O=C2H5+OH 1.000e+09 1.50 5800.29
C2H6+OH=C2H5+H2O 7.230e+06 2.00 864.79
C2H6+HO2=H2O2+C2H5 1.320e+13 0.00 20456.28
O2+CH2O=HCO+HO2 6.020e+13 0.00 40637.84
O2+CH3O=CH2O+HO2 2.170e+10 0.00 1748.69
CH2O+H=HCO+H2 1.260e+08 1.62 2164.36
CH2O+CH3=CH4+HCO 4.090e+12 0.00 8827.04
CH2O+O=HCO+OH 4.160e+11 0.57 2761.59
CH2O+OH=HCO+H2O 3.430e+09 1.18 -446.73
H+CH3O=CH2O+H2 1.810e+13 0.00 0.00
C4H10+HO2=PC4H9+H2O2 1.120e+13 0.00 19374.10
C4H10+HO2=SC4H9+H2O2 6.760e+12 0.00 16985.19
C4H10+OH=PC4H9+H2O 3.310e+07 1.80 953.18
C4H10+OH=SC4H9+H2O 5.360e+06 2.00 -594.84
O2+C2H3=HCO+CH2O 4.560e+16 -1.39 1008.12
CO+O+m=CO2+m 1.540e+15 0.00 3000.48
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
CH2O+m=HCO+H+m 1.400e+36 -5.54 96650.74
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
CH2O+m=H2+CO+m 3.260e+36 -5.54 96650.74
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
CH2CO+m=CH2+CO+m 6.570e+15 0.00 57580.03
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
CH2(S)+m=CH2+m 1.510e+13 0.00 0.00
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.48/
C2H2/3.2/ C2H4/1.6/ C2H6/1.44/ AR/0.24/
CH3+m=CH2+H+m 2.910e+16 0.00 90573.34
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
C2H4+m=C2H2+H2+m 9.970e+16 0.00 71505.02
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
C2H4+m=C2H3+H+m 7.400e+17 0.00 96533.68
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
CH3O+m=CH2O+H+m 1.550e+14 0.00 13487.82
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
CH2OH+m=CH2O+H+m 1.260e+16 0.00 30004.78
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
C2H2+H(+m)=C2H3(+m) 8.430e+12 0.00 2582.42
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
LOW/ 3.430e+18 0.00 1469.18/
TROE/ 1.0 1.0 1.0 1231.0 /
C2H4+H(+m)=C2H5(+m) 3.970e+09 1.28 1290.01
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
LOW/ 1.350e+19 0.00 754.90/
TROE/ 0.76 40.0 1025.0 /
!H+CH3(+m)=CH4(+m) 1.688e+14 0.00 0.00
!N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
!C2H6/3.0/ AR/0.35/
!LOW/ 1.408e+24 -1.80 0.00/
!TROE/ 0.37 3315.0 61.0 /
!REF:GRI from Aramco
!CH3+H(+M)<=>CH4(+M) 1.270E+016 -0.630 383.0
!LOW/ 2.477E+033 -4.760 2440.0/
!TROE/ 7.830E-001 7.400E+001 2.941E+003 6.964E+003/
!H2/ 2.00/ H2O/ 6.00/ AR/ 0.70/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/ HE/ 0.70/
!REF:GRI from GRI3.0
H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00
LOW / 2.620E+33 -4.760 2440.00/
TROE/ .7830 74.00 2941.00 6964.00 /
H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/
CH3+CH3(+m)=C2H6(+m) 3.610e+13 0.00 0.00
N2/0.4/ O2/0.4/ CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/
C2H6/3.0/ AR/0.35/
LOW/ 3.630e+41 -7.00 2761.59/
TROE/ 0.62 73.0 1180.0 /
H+H+H2=H2+H2 1.000e+17 -0.60 0.00
H+H+H2O=H2+H2O 1.000e+19 -1.00 0.00
HOCO+OH=CO2+H2O 4.600e+12 0.00 -89.00
DUP
HOCO+OH=CO2+H2O 9.500e+06 2.00 -89.00
DUP
HOCO+OH=CO+H2O2 1.000e+13 0.00 0.00
HOCO+O2=CO2+HO2 9.900e+11 0.00 0.00
CH2O+HO2=HCO+H2O2 4.100e+04 2.50 10206.00
HCO+HO2=CO2+OH+H 3.000e+13 0.00 0.00
CH4+H=CH3+H2 4.100e+03 3.16 8755.00
CH4+HO2=CH3+H2O2 4.700e+04 2.50 21000.00
CH3+H=CH2+H2 9.000e+13 0.00 15100.00
CH3+O=H2+CO+H 1.500e+13 0.00 0.00
CH3+OH=CH2+H2O 1.100e+03 3.00 2780.00
CH3+HO2=CH4+O2 1.200e+05 2.23 -3020.00
CH2(S)+O=CO+H+H 3.000e+13 0.00 0.00
CH2(S)+OH=CH2O+H 3.000e+13 0.00 0.00
CH2(S)+H2O=CH2+H2O 3.000e+13 0.00 0.00
CH2(S)+CO2=CH2O+CO 1.100e+13 0.00 0.00
CH3OH+H=CH2OH+H2 2.900e+09 1.24 4491.00
CH3OH+H=CH3O+H2 5.100e+08 1.24 4491.00
CH3OH+O=CH2OH+OH 2.100e+13 0.00 5305.00
CH3OH+O=CH3O+OH 3.700e+12 0.00 5305.00
CH3OH+OH=CH2OH+H2O 1.500e+08 1.44 113.00
CH3OH+OH=CH3O+H2O 2.700e+07 1.44 113.00
CH3OH+HO2=CH2OH+H2O2 2.000e+13 0.00 15000.00
CH3OH+O2=CH2OH+HO2 6.000e+13 0.00 46600.00
CH3OH+O2=CH3O+HO2 6.000e+13 0.00 54800.00
CH2OH+H=CH2O+H2 1.400e+13 0.00 0.00
CH2OH+O=CH2O+OH 6.600e+13 0.00 -693.00
CH2OH+OH=CH2O+H2O 2.400e+13 0.00 0.00
CH2OH+HO2=CH2O+H2O2 1.200e+13 0.00 0.00
CH2OH+O2=CH2O+HO2 7.200e+13 0.00 3736.00
DUP
CH2OH+O2=CH2O+HO2 2.900e+16 -1.50 0.00
DUP
CH2OH+HCO=CH3OH+CO 1.000e+13 0.00 0.00
CH2OH+HCO=CH2O+CH2O 1.500e+13 0.00 0.00
CH2OH+CH2O=CH3OH+HCO 5.500e+03 2.81 5862.00
CH2OH+CH2OH=CH3OH+CH2O 4.800e+12 0.00 0.00
CH2OH+CH3O=CH3OH+CH2O 2.400e+12 0.00 0.00
CH2OH+CH4=CH3OH+CH3 2.200e+01 3.10 16227.00
CH3O+H=CH3+OH 4.600e+12 0.00 745.00
CH3O+O=CH2O+OH 3.800e+12 0.00 0.00
CH3O+OH=CH2O+H2O 1.800e+13 0.00 0.00
CH3O+HO2=CH2O+H2O2 3.000e+11 0.00 0.00
CH3O+CO=CH3+CO2 9.500e+25 -4.93 9080.00
CH3O+CH3=CH2O+CH4 2.400e+13 0.00 0.00
CH3O+CH4=CH3OH+CH3 1.300e+14 0.00 15073.00
CH3O+CH2O=CH3OH+HCO 1.000e+11 0.00 2981.00
CH3O+CH3O=CH3OH+CH2O 6.000e+13 0.00 0.00
CH3O2H+H=CH2O+OH+H2 5.400e+10 0.00 1860.00
CH3O2H+H=CH3O2+H2 5.400e+10 0.00 1860.00
CH3O2H+H=CH3O+H2O 1.200e+10 0.00 1860.00
CH3O2H+O=CH2O+OH+OH 1.600e+13 0.00 4750.00
CH3O2H+O=CH3O2+OH 8.700e+12 0.00 4750.00
CH3O2H+OH=CH3O2+H2O 1.100e+12 0.00 -437.00
CH3O2H+OH=CH2O+OH+H2O 7.200e+11 0.00 -258.00
CH3O2H+HO2=CH3O2+H2O2 4.100e+04 2.50 10206.00
CH3O2+H=CH3O+OH 1.000e+14 0.00 0.00
CH3O2+O=CH3O+O2 1.600e+13 0.00 -445.00
CH3O2+OH=CH3OH+O2 2.000e+15 -0.60 0.00
CH3O2+OH=CH3O+HO2 4.000e+11 0.60 0.00
CH3O2+HO2=CH3O2H+O2 2.500e+11 0.00 -1490.00
CH3O2+CH3=CH3O+CH3O 5.100e+12 0.00 -1411.00
CH3O2+CH4=CH3O2H+CH3 4.700e+04 2.50 21000.00
CH3O2+HCO=CH3O+H+CO2 3.000e+13 0.00 0.00
CH3O2+CO=CH3O+CO2 1.600e+05 2.18 17940.00
CH3O2+CH2O=CH3O2H+HCO 4.100e+04 2.50 10206.00
CH3O2+CH3O=CH2O+CH3O2H 3.000e+11 0.00 0.00
CH3O2+CH3OH=CH3O2H+CH2OH 4.000e+13 0.00 19400.00
CH3O2+CH3O2=CH3O+CH3O+O2 1.100e+18 -2.40 1800.00
DUP
CH3O2+CH3O2=CH3O+CH3O+O2 7.000e+10 0.00 800.00
DUP
CH3O2+CH3O2=CH3OH+CH2O+O2 2.000e+11 -0.55 -1600.00
CH3O2+C2H5=CH3O+C2H5O 5.100e+12 0.00 -1410.00
CH3O2+C2H6=CH3O2H+C2H5 1.900e+01 3.64 17100.00
CH3OH(+m)=CH3+OH(+m) 2.100e+18 -0.61 92540.00
N2/1.0/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/
C2H6/3.0/
LOW/ 2.600e+49 -8.80 101500.00/
TROE/ 0.7656 1910.0 59.51 9374.0 /
CH2OH+H(+m)=CH3OH(+m) 4.300e+15 -0.79 0.00
N2/1.0/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/
C2H6/3.0/
LOW/ 3.844e+37 -6.21 1333.00/
TROE/ 0.25 210.0 1434.0 1.0E30 /
CH3O+H(+m)=CH3OH(+m) 2.400e+12 0.52 50.00
N2/1.0/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/
C2H6/3.0/
LOW/ 4.660e+41 -7.44 14080.00/
TROE/ 0.7 100.0 90000.0 10000.0 /
CO+OH=HOCO 6.000e+26 -5.60 2881.00
PLOG / 0.001 1.00e+25 -6.0 2981.0 /
PLOG / 1.0 6.00e+26 -5.6 2881.0 /
PLOG / 3.0 2.20e+27 -5.6 3239.0 /
PLOG / 10.0 1.50e+25 -5.0 1987.0 /
PLOG / 20.0 4.20e+26 -5.7 1927.0 /
PLOG / 50.0 4.90e+25 -5.2 1987.0 /
PLOG / 80.0 5.20e+25 -5.2 1987.0 /
PLOG / 100.0 1.10e+28 -6.0 2384.0 /
PLOG / 650.0 3.20e+41 -10.0 6955.0 /
PLOG / 2000.0 5.50e+44 -11.0 7948.0 /
DUP
CO+OH=HOCO 0.000e+00 0.00 0.00
PLOG / 0.001 0.00e+00 0.0 0.0 /
PLOG / 1.0 0.00e+00 0.0 0.0 /
PLOG / 3.0 0.00e+00 0.0 0.0 /
PLOG / 10.0 1.30e+37 -8.4 7948.0 /
PLOG / 20.0 7.50e+28 -6.0 3775.0 /
PLOG / 50.0 4.00e+38 -9.0 6955.0 /
PLOG / 80.0 7.70e+35 -8.0 6557.0 /
PLOG / 100.0 1.80e+36 -8.0 7153.000000000001 /
PLOG / 650.0 2.90e+66 -17.1 19870.0 /
PLOG / 2000.0 2.70e+67 -17.0 22851.0 /
DUP
CO+OH=HOCO 0.000e+00 0.00 0.00
PLOG / 0.001 0.00e+00 0.0 0.0 /
PLOG / 1.0 0.00e+00 0.0 0.0 /
PLOG / 3.0 0.00e+00 0.0 0.0 /
PLOG / 10.0 0.00e+00 0.0 0.0 /
PLOG / 20.0 4.00e+39 -9.0 9935.0 /
PLOG / 50.0 5.00e+43 -10.0 13015.0 /
PLOG / 80.0 9.00e+47 -11.2 15499.0 /
PLOG / 100.0 2.00e+54 -13.0 19671.0 /
PLOG / 650.0 2.00e+63 -15.2 27421.0 /
PLOG / 2000.0 1.00e+74 -18.0 37157.0 /
DUP
! For the above reaction, deltaHrxn(T=298K) = -26.7 kcal/mol
HOCO=CO2+H 3.500e+56 -15.00 46500.00
PLOG / 1.0 3.50e+56 -15.0 46500.0 /
PLOG / 10.0 3.20e+57 -15.0 46500.0 /
PLOG / 20.0 6.00e+57 -15.0 46500.0 /
PLOG / 50.0 1.40e+58 -15.0 46500.0 /
PLOG / 100.0 2.80e+58 -15.0 46500.0 /
DUP
HOCO=CO2+H 2.500e+69 -18.00 60000.00
PLOG / 1.0 2.50e+69 -18.0 60000.0 /
PLOG / 10.0 2.20e+70 -18.0 60000.0 /
PLOG / 20.0 4.30e+70 -18.0 60000.0 /
PLOG / 50.0 1.00e+71 -18.0 60000.0 /
PLOG / 100.0 2.00e+71 -18.0 60000.0 /
DUP
! For the above reaction, deltaHrxn(T=298K) = +1.7 kcal/mol
!REF:li et al. ijck 2007 *1.2
!HCO+M<=>H+CO+M 5.700E+011 0.660 14870.0
!H2/ 2.00/ H2O/ 12.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ C2H6/ 3.00/
!REF: GRI3.0 (H2O: 0.0 -> 2.0)
HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00
H2/2.00/ H2O/ 2.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/
!REF: Curran (DME)
!HCO+M = H+CO+M 1.860E+17 -1.00 1.700E+04
! rev / 6.467E+13 0.00 -4.420E+02 /
! H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/
!HCO=H+CO 9.900e+11 -0.865 16755.00
!PLOG / 1.0 9.90e+11 -0.865 16755.0 /
!PLOG / 10.0 7.20e+12 -0.865 16755.0 /
!PLOG / 20.0 1.30e+13 -0.865 16755.0 /
!PLOG / 50.0 2.90e+13 -0.865 16755.0 /
!PLOG / 100.0 5.30e+13 -0.865 16755.0 /
! For the above reaction, deltaHrxn(T=298K) = +15.6 kcal/mol
CH3+O2=CH3O2 5.000e+22 -3.85 2000.00
PLOG / 1.0 5.00e+22 -3.85 2000.0 /
PLOG / 10.0 3.40e+21 -3.2 2300.0000000000005 /
PLOG / 20.0 4.10e+20 -2.94 1900.0000000000002 /
PLOG / 50.0 2.80e+18 -2.2 1400.0000000000002 /
PLOG / 100.0 1.10e+19 -2.3 1800.0 /
DUP
CH3+O2=CH3O2 0.000e+00 0.00 0.00
PLOG / 1.0 0.00e+00 0.0 0.0 /
PLOG / 10.0 0.00e+00 0.0 0.0 /
PLOG / 20.0 3.30e+29 -5.6 6850.000000000001 /
PLOG / 50.0 5.60e+28 -5.25 6850.000000000001 /
PLOG / 100.0 4.10e+30 -5.7 8750.0 /
DUP
! For the above reaction, deltaHrxn(T=298K) = -31.8 kcal/mol
CH3O2H=CH3O+OH 2.000e+35 -6.70 47450.00
PLOG / 1.0 2.00e+35 -6.7 47450.0 /
PLOG / 10.0 1.10e+28 -4.15 46190.0 /
PLOG / 50.0 2.80e+26 -3.5 46340.0 /
PLOG / 1000.0 2.20e+17 -0.42 44622.0 /
! For the above reaction, deltaHrxn(T=298K) = +44.0 kcal/mol
H+C2H(+m)=C2H2(+m) 1.000e+17 -1.00 0.00
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
LOW/ 3.750e+33 -4.80 1900.00/
TROE/ 0.6464 132.0 1315.0 5566.0 /
H+C2H5(+m)=C2H6(+m) 5.210e+17 -0.99 1580.00
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
LOW/ 1.990e+41 -7.08 6685.00/
TROE/ 0.8422 125.0 2219.0 6882.0 /
CH2(S)+H2O(+m)=CH3OH(+m) 4.820e+17 -1.16 1145.00
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
LOW/ 1.880e+38 -6.36 5040.00/
TROE/ 0.6027 208.0 3922.0 10180.0 /
CH+H2(+m)=CH3(+m) 1.970e+12 0.43 -370.00
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
LOW/ 4.820e+25 -2.80 590.00/
TROE/ 0.578 122.0 2535.0 9365.0 /
H+CH2CO(+m)=CH2CHO(+m) 4.865e+11 0.42 -1755.00
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
LOW/ 1.012e+42 -7.63 3854.00/
TROE/ 0.465 201.0 1773.0 5333.0 /
CH3+C2H5(+m)=C3H8(+m) 9.430e+12 0.00 0.00
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
LOW/ 2.710e+74 -16.82 13065.00/
TROE/ 0.1527 291.0 2742.0 7748.0 /
C2H5OH(+m)=CH2OH+CH3(+m) 5.710e+23 -1.68 94400.00
H2/2.0/ H2O/5.0/ CO/2.0/ CO2/3.0/
LOW/ 3.110e+85 -18.84 113100.00/
TROE/ 0.5 550.0 825.0 6100.0 /
C2H5OH(+m)=C2H5+OH(+m) 2.400e+23 -1.62 99540.00
H2/2.0/ H2O/5.0/ CO/2.0/ CO2/3.0/
LOW/ 5.110e+85 -18.80 118770.00/
TROE/ 0.5 650.0 800.0 1.0E15 /
C2H5OH(+m)=C2H4+H2O(+m) 2.790e+13 0.09 66140.00
H2O/5.0/
LOW/ 2.570e+83 -18.85 86453.00/
TROE/ 0.7 350.0 800.0 3800.0 /
C2H5OH(+m)=CH3CHO+H2(+m) 7.240e+11 0.10 91010.00
H2O/5.0/
LOW/ 4.460e+87 -19.42 115580.00/
TROE/ 0.9 900.0 1100.0 3500.0 /
CH3OCH3(+m)=CH3+CH3O(+m) 4.848e+21 -1.56 83130.00
LOW/ 1.118e+71 -14.53 100430.00/
TROE/ 0.843 9.49E9 556.36 6.71E9 /
C3H5-A+H(+m)=C3H6(+m) 2.000e+14 0.00 0.00
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
LOW/ 1.330e+60 -12.00 5967.80/
TROE/ 0.02 1096.6 1096.6 6859.5 /
C2H3+CH3(+m)=C3H6(+m) 2.500e+13 0.00 0.00
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/ C2H2/3.0/ C2H4/3.0/
LOW/ 4.270e+58 -11.94 9769.80/
TROE/ 0.175 1340.6 60000.0 10139.8 /
C4H10(+m)=C2H5+C2H5(+m) 2.720e+15 0.00 75610.00
LOW/ 4.720e+18 0.00 49576.00/
TROE/ 0.72 1500.0 1.0E-10 1.0E10 /
C4H10(+m)=NC3H7+CH3(+m) 4.280e+14 0.00 69900.00
LOW/ 5.340e+17 0.00 42959.00/
TROE/ 0.72 1500.0 1.0E-10 1.0E10 /
CH3OCHO(+m)=CH3OH+CO(+m) 2.000e+13 0.00 60000.00
H2/3.0/ H2O/6.0/ O2/1.1/ CO/2.7/ CO2/5.4/ He/1.2/
LOW/ 2.400e+59 -11.80 71400.00/
TROE/ 0.23991 555.1095 8.336781E9 8.213938E9 /
CH3OCHO(+m)=CH4+CO2(+m) 1.500e+12 0.00 59700.00
H2/3.0/ H2O/6.0/ O2/1.1/ CO/2.7/ CO2/5.4/ He/1.2/
LOW/ 5.630e+61 -12.79 71100.00/
TROE/ 0.1794047 357.5408 9.918709E9 3.289899E9 /
CH3OCHO(+m)=CH2O+CH2O(+m) 1.000e+12 0.00 60500.00
H2/3.0/ H2O/6.0/ O2/1.1/ CO/2.7/ CO2/5.4/ He/1.2/
LOW/ 1.550e+57 -11.57 71700.00/
TROE/ 0.7807451 6.490132E9 618.799 6.710101E9 /
CH3OCHO(+m)=CH3O+HCO(+m) 4.180e+16 0.00 97000.00
H2/3.0/ H2O/6.0/ O2/1.1/ CO/2.7/ CO2/5.4/ He/1.2/
LOW/ 5.270e+63 -12.32 109180.00/
TROE/ 0.89375 7.4991E9 647.04 6.698E8 /
CH3CO(+m)=CH3+CO(+m) 3.000e+12 0.00 16720.00
LOW/ 1.200e+15 0.00 12518.00/
CH3CO2+m=CH3+CO2+m 4.400e+15 0.00 10500.00
C3H5-A+CH3(+m)=C4H8-1(+m) 1.000e+14 -0.32 -262.30
H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/
AR/0.7/
LOW/ 3.910e+60 -12.81 6250.00/
TROE/ 0.104 1606.0 60000.0 6118.4 /
O+CH2=H+HCO 8.000e+13 0.00 0.00
O+CH2(S)=H2+CO 1.500e+13 0.00 0.00
O+CH2(S)=H+HCO 1.500e+13 0.00 0.00
O+C2H2=OH+C2H 4.600e+19 -1.41 28950.00
O+C2H3=H+CH2CO 3.000e+13 0.00 0.00
O+CH2CO=OH+HCCO 1.000e+13 0.00 8000.00
H+O2+O2=HO2+O2 2.080e+19 -1.24 0.00
H+H+CO2=H2+CO2 5.500e+20 -2.00 0.00
H+CH2(S)=CH+H2 3.000e+13 0.00 0.00
H+CH2OH=CH2(S)+H2O 3.280e+13 -0.09 610.00
H+CH3O=H+CH2OH 4.150e+07 1.63 1924.00
H+CH3O=CH2(S)+H2O 2.620e+14 -0.23 1070.00
H+C2H3=H2+C2H2 3.000e+13 0.00 0.00
H+C2H5=H2+C2H4 2.000e+12 0.00 0.00
H+HCCO=CH2(S)+CO 1.000e+14 0.00 0.00
H+CH2CO=HCCO+H2 5.000e+13 0.00 8000.00
OH+CH2=CH+H2O 1.130e+07 2.00 3000.00
OH+C2H2=H+CH2CO 2.180e-04 4.50 -1000.00
OH+C2H2=CH3+CO 4.830e-04 4.00 -2000.00
OH+C2H3=H2O+C2H2 5.000e+12 0.00 0.00
OH+CH2CO=HCCO+H2O 7.500e+12 0.00 2000.00
HO2+CH2=OH+CH2O 2.000e+13 0.00 0.00
CH+O2=O+HCO 6.710e+13 0.00 0.00
CH+H2O=H+CH2O 5.710e+12 0.00 -755.00
CH+CH2O=H+CH2CO 9.460e+13 0.00 -515.00
CH2(S)+O2=CO+H2O 1.200e+13 0.00 0.00
CH2(S)+CH3=H+C2H4 1.200e+13 0.00 -570.00
CH2(S)+CO=CH2+CO 9.000e+12 0.00 0.00
CH2(S)+CO2=CH2+CO2 7.000e+12 0.00 0.00
CH3+C2H4=C2H3+CH4 2.270e+05 2.00 9200.00
HCO+H2O=H+CO+H2O 1.500e+18 -1.00 17000.00
C2H+O2=HCO+CO 1.000e+13 0.00 -755.00
C2H+H2=H+C2H2 5.680e+10 0.90 1993.00
C2H5+O2=HO2+C2H4 8.400e+11 0.00 3875.00
O+C2H5=H+CH3CHO 1.096e+14 0.00 0.00
OH+CH3=>H2+CH2O 8.000e+09 0.50 -1755.00
CH2(S)+H2O=>H2+CH2O 6.820e+10 0.25 -935.00
C2H3+O2=O+CH2CHO 3.030e+11 0.29 11.00
C2H3+O2=HO2+C2H2 1.337e+06 1.61 -384.00
O+CH3CHO=OH+CH2CHO 2.920e+12 0.00 1808.00
O+CH3CHO=>OH+CH3+CO 2.920e+12 0.00 1808.00
O2+CH3CHO=>HO2+CH3+CO 3.010e+13 0.00 39150.00
H+CH3CHO=CH2CHO+H2 2.050e+09 1.16 2405.00
H+CH3CHO=>CH3+H2+CO 2.050e+09 1.16 2405.00
OH+CH3CHO=>CH3+H2O+CO 2.343e+10 0.73 -1113.00
HO2+CH3CHO=>CH3+H2O2+CO 3.010e+12 0.00 11923.00
CH3+CH3CHO=>CH3+CH4+CO 2.720e+06 1.77 5920.00
DUP
O+CH2CHO=>H+CH2+CO2 1.500e+14 0.00 0.00
O2+CH2CHO=>OH+CO+CH2O 1.810e+10 0.00 0.00
O2+CH2CHO=>OH+HCO+HCO 2.350e+10 0.00 0.00
H+CH2CHO=CH3+HCO 2.200e+13 0.00 0.00
H+CH2CHO=CH2CO+H2 1.100e+13 0.00 0.00
OH+CH2CHO=H2O+CH2CO 1.200e+13 0.00 0.00
OH+CH2CHO=HCO+CH2OH 3.010e+13 0.00 0.00
HCO+HCO=H2+CO+CO 3.000e+12 0.00 0.00
CH3O+HCO=CH3OH+CO 9.000e+13 0.00 0.00
CH3O+CH3OH=CH3OH+CH2OH 3.000e+11 0.00 4060.00
CH2+O2=HCO+OH 1.320e+13 0.00 1500.00
C2H6+O2=C2H5+HO2 6.030e+13 0.00 51870.00
C2H6+CH3O=C2H5+CH3OH 2.410e+11 0.00 7090.00
C2H6+CH=C2H5+CH2 1.100e+14 0.00 -260.00
C2H4+C2H4=C2H5+C2H3 4.820e+14 0.00 71530.00
CH3+C2H5=CH4+C2H4 1.180e+04 2.45 -2921.00
C2H5+HO2=C2H5O+OH 1.100e+13 0.00 0.00
C2H5O+O2=CH3CHO+HO2 4.280e+10 0.00 1097.00
CH3+CH2O=C2H5O 3.000e+11 0.00 6336.00
CH3CHO+H=C2H5O 8.000e+12 0.00 6400.00
C2H5+O2=CH3CHO+OH 8.265e+02 2.41 5285.00
CH3+HCO=CH3CHO 1.750e+13 0.00 0.00
CH3CHO+OH=CH2CHO+H2O 1.720e+05 2.40 815.00
CH2(S)+CH2CO=C2H4+CO 1.600e+14 0.00 0.00
HCCO+OH=H2+CO+CO 1.000e+14 0.00 0.00
C2H4+O2=C2H3+HO2 4.000e+13 0.00 58200.00
C2H4+CH3O=C2H3+CH3OH 1.200e+11 0.00 6750.00
C2H4+CH3O2=C2H3+CH3O2H 2.230e+12 0.00 17190.00
CH3+C2H3=CH4+C2H2 3.920e+11 0.00 0.00
C2H2+O2=HCCO+OH 2.000e+08 1.50 30100.00
C2H5OH+OH=C2H5O+H2O 7.460e+11 0.30 1634.00
C2H5OH+H=C2H5O+H2 1.500e+07 1.60 3038.00
C2H5OH+HO2=C2H5O+H2O2 2.500e+12 0.00 24000.00
C2H5OH+CH3O2=C2H5O+CH3O2H 2.500e+12 0.00 24000.00
C2H5OH+O=C2H5O+OH 1.580e+07 2.00 4448.00
C2H5OH+CH3=C2H5O+CH4 1.340e+02 2.92 7452.00
C3H6+O=C2H5+HCO 1.580e+07 1.76 -1216.00
C3H6+O=CH2CO+CH3+H 2.500e+07 1.76 76.00
C3H6+O=C3H5-A+OH 5.240e+11 0.70 5884.00
C3H6+OH=C3H5-A+H2O 3.120e+06 2.00 -298.00
C3H6+HO2=C3H5-A+H2O2 2.700e+04 2.50 12340.00
C3H6+H=C3H5-A+H2 1.730e+05 2.50 2490.00
C3H6+O2=C3H5-A+HO2 4.000e+12 0.00 39900.00
C3H6+CH3=C3H5-A+CH4 2.210e+00 3.50 5675.00
C3H6+C2H5=C3H5-A+C2H6 1.000e+11 0.00 9800.00
C3H6+CH3O2=C3H5-A+CH3O2H 3.240e+11 0.00 14900.00
C3H5-A+H=C3H4-A+H2 1.800e+13 0.00 0.00
C3H5-A+OH=C3H4-A+H2O 6.000e+12 0.00 0.00
C3H5-A+HCO=C3H6+CO 6.000e+13 0.00 0.00
C3H5-A+CH3=C3H4-A+CH4 3.000e+12 -0.32 -131.00
C3H5-A+C2H5=C2H6+C3H4-A 4.000e+11 0.00 0.00
C3H5-A+C2H5=C2H4+C3H6 4.000e+11 0.00 0.00
C3H5-A+C2H3=C2H4+C3H4-A 1.000e+12 0.00 0.00
C3H5-A+C3H5-A=C3H4-A+C3H6 8.430e+10 0.00 -262.00
C3H4-A+H=C3H3+H2 1.300e+06 2.00 5500.00
C3H4-A+O=C2H4+CO 2.000e+07 1.80 1000.00
C3H4-A+OH=C3H3+H2O 5.300e+06 2.00 2000.00
C3H4-A+CH3=C3H3+CH4 1.300e+12 0.00 7700.00
C3H4-A+C2H=C2H2+C3H3 1.000e+13 0.00 0.00
C3H4-A+C3H4-A=C3H5-A+C3H3 5.000e+14 0.00 64746.70
C3H4-A+C3H5-A=C3H3+C3H6 2.000e+11 0.00 7700.00
C3H3+H=C3H4-A 2.500e+12 0.00 0.00
C3H3+O=CH2O+C2H 2.000e+13 0.00 0.00
C3H3+HO2=OH+CO+C2H3 8.000e+11 0.00 0.00
C3H3+HO2=C3H4-A+O2 3.000e+11 0.00 0.00
C3H3+HCO=C3H4-A+CO 2.500e+13 0.00 0.00
C3H3+CH=C4H3-I+H 5.000e+13 0.00 0.00
C2H5+C2H=C3H3+CH3 1.810e+13 0.00 0.00
PC4H9+H=C4H10 3.610e+13 0.00 0.00
SC4H9+H=C4H10 3.610e+13 0.00 0.00
C4H10+O2=PC4H9+HO2 6.000e+13 0.00 52340.00
C4H10+O2=SC4H9+HO2 4.000e+13 0.00 49800.00
C4H10+C3H5-A=PC4H9+C3H6 7.940e+11 0.00 20500.00
C4H10+C3H5-A=SC4H9+C3H6 3.160e+11 0.00 16400.00
C4H10+C2H5=PC4H9+C2H6 1.580e+11 0.00 12300.00
C4H10+C2H5=SC4H9+C2H6 1.000e+11 0.00 10400.00
C4H10+C2H3=PC4H9+C2H4 1.000e+12 0.00 18000.00
C4H10+C2H3=SC4H9+C2H4 8.000e+11 0.00 16800.00
C4H10+CH3=PC4H9+CH4 9.040e-01 3.65 7154.00
C4H10+CH3=SC4H9+CH4 3.020e+00 3.46 5481.00
C4H10+H=PC4H9+H2 1.880e+05 2.75 6280.00
C4H10+H=SC4H9+H2 2.600e+06 2.40 4471.00
C4H10+O=PC4H9+OH 1.130e+14 0.00 7850.00
C4H10+O=SC4H9+OH 5.620e+13 0.00 5200.00
C4H10+CH3O=PC4H9+CH3OH 3.000e+11 0.00 7000.00
C4H10+CH3O=SC4H9+CH3OH 6.000e+11 0.00 7000.00
C4H10+C2H5O=PC4H9+C2H5OH 3.000e+11 0.00 7000.00
C4H10+C2H5O=SC4H9+C2H5OH 6.000e+11 0.00 7000.00
C4H10+PC4H9=SC4H9+C4H10 1.000e+11 0.00 10400.00
CH3O2+C4H10=CH3O2H+PC4H9 8.100e+04 2.50 16690.00
CH3O2+C4H10=CH3O2H+SC4H9 1.176e+05 2.50 14860.00
C2H5+C2H4=PC4H9 1.320e+04 2.48 6130.00
C3H6+CH3=SC4H9 1.760e+04 2.48 6130.00
C4H3-I+H=C4H2+H2 6.000e+13 0.00 0.00
C4H3-I+OH=C4H2+H2O 4.000e+12 0.00 0.00
C4H3-I+O2=HCCO+CH2CO 7.860e+16 -1.80 0.00
C4H3-I+CH2=C3H4-A+C2H 2.000e+13 0.00 0.00
C4H2+H=C4H3-I 1.100e+30 -4.92 10800.00
PC4H9+O2=PC4H9O2 4.520e+12 0.00 0.00
SC4H9+O2=SC4H9O2 7.540e+12 0.00 0.00
OH+CH2O=CH2O2H 2.300e+10 0.00 12900.00
C3H6+H=C2H4+CH3 8.000e+21 -2.39 11180.00
PLOG / 0.1 8.80e+16 -1.05 6461.0 /
PLOG / 1.0 8.00e+21 -2.39 11180.0 /
PLOG / 10.0 3.30e+24 -3.04 15610.000000000002 /
! For the above reaction, deltaHrxn(T=298K) = -9.1 kcal/mol
C3H5-A+O2=C3H4-A+HO2 4.990e+15 -1.40 22428.00
PLOG / 1.0 4.99e+15 -1.4 22428.0 /
PLOG / 10.0 2.18e+21 -2.85 30755.0 /
! For the above reaction, deltaHrxn(T=298K) = +7.5 kcal/mol
C2H2+CH3=C3H5-A 2.680e+53 -12.82 35730.00
PLOG / 1.0 2.68e+53 -12.82 35730.00000000001 /
PLOG / 2.0 3.64e+52 -12.46 36127.0 /
PLOG / 5.0 1.04e+51 -11.89 36476.0 /
! For the above reaction, deltaHrxn(T=298K) = -49.0 kcal/mol
C2H2+CH3=C3H4-A+H 5.140e+09 0.86 22153.00
PLOG / 1.0 5.14e+09 0.86 22153.0 /
PLOG / 2.0 1.33e+10 0.75 22811.0 /
PLOG / 5.0 9.20e+10 0.54 23950.0 /
! For the above reaction, deltaHrxn(T=298K) = +7.5 kcal/mol
C3H4-A+H=C3H5-A 1.520e+59 -13.54 26949.00
PLOG / 1.0 1.52e+59 -13.54 26949.0 /
PLOG / 2.0 3.78e+57 -12.98 26785.0 /
PLOG / 5.0 7.34e+54 -12.09 26187.0 /
! For the above reaction, deltaHrxn(T=298K) = -56.6 kcal/mol
O2+C3H5-A=C3H5O2 4.520e+12 0.00 0.00
O2+CH2CHO=HO2+CH2CO 6.978e+12 -0.07 2680.75
CH3OH+H=H2O+CH3 3.904e+01 4.36 19098.14
C2H5OH+H=H2O+C2H5 5.568e+03 3.20 20470.24
CH3OCH3+H=CH3+CH3OH 6.765e+04 2.91 24375.00
CH4+C2H=CH3+C2H2 1.812e+12 0.00 500.00
CH4+HCCO=CH3+CH2CO 6.360e+14 0.00 13700.00
CO+CH4=CH3CHO 6.560e+04 2.86 86900.00
DUP
CH3OH+CH2=CH2OH+CH3 2.721e+06 1.73 6190.00
CH3OH+CH2=CH3O+CH3 1.440e+01 3.10 6940.00
CH3OH+C2H=CH2OH+C2H2 1.806e+12 0.00 0.00
CH3OH+C2H=CH3O+C2H2 1.210e+12 0.00 0.00
CH3OH+C2H3=CH2OH+C2H4 1.506e+02 3.25 5193.65
CH3OH+C2H5=CH2OH+C2H6 7.079e+01 3.14 13824.62
CH3OH+HCCO=CH2OH+CH2CO 1.506e+02 3.25 5193.65
CH3OH+HCCO=CH3O+CH2CO 1.440e+01 3.10 6940.00
CH3OH+CH2CHO=CH2OH+CH3CHO 7.079e+01 3.14 13824.62
CH3OH+PC4H9=CH2OH+C4H10 7.079e+01 3.14 13824.62
CH3OH+SC4H9=CH2OH+C4H10 4.035e-01 3.83 14491.21
CH3OH+CH2O2H=CH2OH+CH3O2H 7.079e+01 3.14 13824.62
CH3OH+C2H5O=CH2OH+C2H5OH 2.336e+04 2.37 10827.50
CH3OH+C2H5O=CH3O+C2H5OH 5.670e-02 3.86 8760.00
CH3OH+C2H5=CH3+C2H5OH 1.764e+01 3.76 38997.61
C2H5OH+CH2=C2H5O+CH3 1.440e+01 3.10 6940.00
C2H5OH+C2H=C2H5O+C2H2 1.210e+12 0.00 0.00
C2H5OH+C2H3=C2H5O+C2H4 1.440e+01 3.10 6940.00
C2H5OH+HCCO=C2H5O+CH2CO 1.440e+01 3.10 6940.00
C2H5OH+CH2=C2H5+CH2OH 2.254e+02 3.22 35386.18
CH3OCH3+OH=CH3OCH2+H2O 9.350e+05 2.29 -781.00
CH3OCH3+H=CH3OCH2+H2 3.612e+04 2.88 2996.00
CH3OCH3+O=CH3OCH2+OH 7.750e+08 1.36 2250.00
CH3OCH3+HO2=CH3OCH2+H2O2 1.344e+13 0.00 17690.00
CH3OCH3+CH3O2=CH3OCH2+CH3O2H 1.344e+13 0.00 17690.00
CH3OCH3+CH3=CH3OCH2+CH4 1.445e-06 5.73 5699.00
CH3OCH3+O2=CH3OCH2+HO2 4.100e+13 0.00 44910.00
CH3OCH3+CH3O=CH3OCH2+CH3OH 6.020e+11 0.00 4074.00
CH3OCH2=CH2O+CH3 1.600e+13 0.00 25500.00
CH3OCH2+CH3O=CH3OCH3+CH2O 2.410e+13 0.00 0.00
CH3OCH2+CH2O=CH3OCH3+HCO 5.490e+03 2.80 5862.00
HOCO+CH3OCH2=CO2+CH3OCH3 1.287e+13 0.02 -151.93
CH3OCH3+CH2=CH3OCH2+CH3 5.443e+06 1.73 6190.00
CH3OCH3+C2H=CH3OCH2+C2H2 3.612e+12 0.00 0.00
CH3OCH3+C2H3=CH3OCH2+C2H4 3.013e+02 3.25 5193.65
CH3OCH3+C2H5=CH3OCH2+C2H6 1.416e+02 3.14 13824.62
CH3OCH2+C3H4-A=CH3OCH3+C3H3 1.157e+10 1.06 23350.00
CH3OCH3+CH2OH=CH3OCH2+CH3OH 1.416e+02 3.14 13824.62
CH3OCH3+HCCO=CH3OCH2+CH2CO 3.013e+02 3.25 5193.65
CH3OCH3+CH2CHO=CH3OCH2+CH3CHO 1.416e+02 3.14 13824.62
CH3OCH2+C3H6=CH3OCH3+C3H5-A 7.079e+01 3.14 13824.62
CH3OCH3+PC4H9=CH3OCH2+C4H10 1.416e+02 3.14 13824.62
CH3OCH3+SC4H9=CH3OCH2+C4H10 8.070e-01 3.83 14491.21
CH3OCH3+CH2O2H=CH3OCH2+CH3O2H 1.416e+02 3.14 13824.62
CH3OCH3+C2H5O=CH3OCH2+C2H5OH 4.673e+04 2.37 10827.50
CH3OCH2+H=CH3OCH3 5.000e+13 0.00 0.00
C2H5+CH3OCH2=C2H4+CH3OCH3 8.670e+12 0.00 0.00
C3H5-A+CH3OCH2=C3H4-A+CH3OCH3 2.851e+11 0.00 -195.00
CH2OH+CH3OCH2=CH2O+CH3OCH3 4.820e+12 0.00 0.00
CH2CHO+CH3OCH2=CH2CO+CH3OCH3 5.655e+12 -0.03 877.67
C2H5O+CH3OCH2=CH3CHO+CH3OCH3 1.514e+11 0.23 131.67
CH3OCH2+H=CH3OH+CH2 2.254e+02 3.22 35386.18
CH3O2+CH2=CH3OCH2+O 2.254e+02 3.22 35386.18
CH3O2H+CH2=CH3OCH2+OH 2.254e+02 3.22 35386.18
IC3H7+H=C3H8 1.000e+14 0.00 0.00
C3H8+O2=IC3H7+HO2 2.000e+13 0.00 49640.00
H+C3H8=H2+IC3H7 1.300e+06 2.40 4471.00
C3H8+O=IC3H7+OH 5.490e+05 2.50 3140.00
C3H8+OH=IC3H7+H2O 4.670e+07 1.61 -35.00
C3H8+HO2=IC3H7+H2O2 5.880e+04 2.50 14860.00
CH3+C3H8=CH4+IC3H7 6.400e+04 2.17 7520.00
C2H3+C3H8=C2H4+IC3H7 1.000e+11 0.00 10400.00
C2H5+C3H8=C2H6+IC3H7 1.000e+11 0.00 10400.00
C3H8+C3H5-A=IC3H7+C3H6 7.940e+11 0.00 16200.00
C3H8+CH3O=IC3H7+CH3OH 3.000e+11 0.00 7000.00
CH3O2+C3H8=CH3O2H+IC3H7 5.880e+04 2.50 14860.00
H+C3H6=IC3H7 2.640e+13 0.00 2160.00
IC3H7+H=C2H5+CH3 2.000e+13 0.00 0.00
IC3H7+O2=C3H6+HO2 4.500e-19 0.00 5020.00
IC3H7+OH=C3H6+H2O 2.410e+13 0.00 0.00
IC3H7+O=CH3CHO+CH3 4.818e+13 0.00 0.00
HOCO+IC3H7=CO2+C3H8 1.287e+13 0.02 -151.93
IC3H7+CH3OCH2=C3H6+CH3OCH3 1.734e+13 0.00 0.00
IC3H7+CH3=C3H6+CH4 1.314e+15 -0.68 0.00
C3H8+CH2=IC3H7+CH3 1.510e+00 3.46 7470.00
C3H8+C2H=IC3H7+C2H2 1.210e+12 0.00 0.00
IC3H7+C3H4-A=C3H8+C3H3 1.300e+13 0.00 20200.00
IC3H7+CH2O=C3H8+HCO 1.080e+11 0.00 6960.00
IC3H7+CH3OH=C3H8+CH2OH 4.035e-01 3.83 14491.21
C3H8+HCCO=IC3H7+CH2CO 1.020e+03 3.10 8820.00
C3H8+CH2CHO=IC3H7+CH3CHO 4.781e-02 4.07 10198.33
C3H8+PC4H9=IC3H7+C4H10 3.080e+03 2.66 10100.00
C3H8+SC4H9=IC3H7+C4H10 3.040e+01 3.19 10310.00
C3H8+CH2O2H=IC3H7+CH3O2H 6.040e+01 2.95 11980.00
C3H8+C2H5O=IC3H7+C2H5OH 1.450e+11 0.00 4570.00
C2H5+IC3H7=C2H4+C3H8 6.330e+14 -0.70 0.00
C3H5-A+IC3H7=C3H4-A+C3H8 4.580e+12 -0.35 -130.00
IC3H7+IC3H7=C3H6+C3H8 1.266e+15 -0.70 0.00
CH3O+IC3H7=CH2O+C3H8 4.096e+13 -0.17 1997.40
CH2OH+IC3H7=CH2O+C3H8 2.350e+12 0.00 0.00
CH2CHO+IC3H7=CH2CO+C3H8 5.655e+12 -0.03 877.67
C2H5O+IC3H7=CH3CHO+C3H8 1.514e+11 0.23 131.67
IC3H7+CH2OH=C3H6+CH3OH 1.734e+13 0.00 0.00
IC3H7+CH3O=C3H6+CH3OH 1.446e+14 0.00 0.00
IC3H7+C2H5O=C3H6+C2H5OH 1.446e+14 0.00 0.00
IC3H7+CH3OCH3=C3H8+CH3OCH2 8.070e-01 3.83 14491.21
H+IC3H7=H2+C3H6 2.166e+13 0.00 0.00
O+IC3H7=OH+C3H6 1.806e+14 0.00 0.00
HO2+IC3H7=H2O2+C3H6 1.446e+14 0.00 0.00
CH2+IC3H7=CH3+C3H6 1.806e+14 0.00 0.00
C2H+IC3H7=C2H2+C3H6 2.166e+13 0.00 0.00
C2H3+IC3H7=C2H4+C3H6 9.120e+14 -0.70 0.00
C2H5+IC3H7=C2H6+C3H6 1.380e+14 -0.35 0.00
C3H3+IC3H7=C3H4-A+C3H6 9.120e+14 -0.70 0.00
HCO+IC3H7=CH2O+C3H6 8.192e+13 -0.17 1997.40
HCCO+IC3H7=CH2CO+C3H6 9.120e+14 -0.70 0.00
CH2CHO+IC3H7=CH3CHO+C3H6 6.902e+13 -0.23 -43.33
C3H5-A+IC3H7=C3H6+C3H6 1.374e+14 -0.35 -130.00
PC4H9+IC3H7=C4H10+C3H6 1.380e+14 -0.35 0.00
SC4H9+IC3H7=C4H10+C3H6 1.266e+15 -0.70 0.00
CH3O2+IC3H7=CH3O2H+C3H6 1.446e+14 0.00 0.00
CH2O2H+IC3H7=CH3O2H+C3H6 1.734e+13 0.00 0.00
CH3OCH2+O2=CH3OCH2O2 2.000e+12 0.00 0.00
NC3H7+H=C3H8 1.000e+14 0.00 0.00
C3H8+O2=NC3H7+HO2 6.000e+13 0.00 52290.00
H+C3H8=H2+NC3H7 1.330e+06 2.54 6756.00
C3H8+O=NC3H7+OH 3.710e+06 2.40 5505.00
C3H8+OH=NC3H7+H2O 1.054e+10 0.97 1586.00
C3H8+HO2=NC3H7+H2O2 8.100e+04 2.50 16690.00
CH3+C3H8=CH4+NC3H7 9.040e-01 3.65 7154.00
C2H3+C3H8=C2H4+NC3H7 1.000e+11 0.00 10400.00
C2H5+C3H8=C2H6+NC3H7 1.000e+11 0.00 10400.00
C3H8+C3H5-A=NC3H7+C3H6 7.940e+11 0.00 20500.00
C3H8+CH3O=NC3H7+CH3OH 3.000e+11 0.00 7000.00
CH3O2+C3H8=CH3O2H+NC3H7 8.100e+04 2.50 16690.00
NC3H7=CH3+C2H4 9.970e+40 -8.60 41430.00
NC3H7=H+C3H6 8.780e+39 -8.10 46580.00
NC3H7+O2=C3H6+HO2 3.000e-19 0.00 3000.00
HOCO+NC3H7=CO2+C3H8 1.287e+13 0.02 -151.93
NC3H7+OH=C3H6+H2O 4.820e+13 0.00 0.00
NC3H7+CH3OCH2=C3H6+CH3OCH3 9.640e+11 0.00 0.00
NC3H7+CH3=C3H6+CH4 2.300e+13 -0.32 0.00
C3H8+CH2=NC3H7+CH3 5.443e+06 1.73 6190.00
C3H8+C2H=NC3H7+C2H2 3.612e+12 0.00 0.00
NC3H7+C3H4-A=C3H8+C3H3 3.128e+13 0.00 19700.00
NC3H7+CH2O=C3H8+HCO 5.500e+03 2.81 5860.00
NC3H7+CH3OH=C3H8+CH2OH 7.079e+01 3.14 13824.62
C3H8+HCCO=NC3H7+CH2CO 3.013e+02 3.25 5193.65
NC3H7+CH3CHO=C3H8+CH2CHO 7.079e+01 3.14 13824.62
C3H8+PC4H9=NC3H7+C4H10 3.954e+03 2.71 12920.00
NC3H7+C4H10=C3H8+SC4H9 6.160e+03 2.66 10100.00
NC3H7+CH3O2H=C3H8+CH2O2H 7.079e+01 3.14 13824.62
C3H8+C2H5O=NC3H7+C2H5OH 3.162e+11 0.00 7000.00
C2H5+NC3H7=C2H4+C3H8 6.900e+13 -0.35 0.00
C3H5-A+NC3H7=C3H4-A+C3H8 9.640e+11 0.00 -130.00
IC3H7+NC3H7=C3H6+C3H8 1.380e+14 -0.35 0.00
NC3H7+NC3H7=C3H6+C3H8 2.900e+12 0.00 0.00
CH3O+NC3H7=CH2O+C3H8 4.096e+13 -0.17 1997.40
CH2OH+NC3H7=CH2O+C3H8 2.410e+12 0.00 0.00
CH2CHO+NC3H7=CH2CO+C3H8 5.655e+12 -0.03 877.67
C2H5O+NC3H7=CH3CHO+C3H8 1.514e+11 0.23 131.67
NC3H7+CH2OH=C3H6+CH3OH 9.640e+11 0.00 0.00
NC3H7+CH3O=C3H6+CH3OH 4.820e+13 0.00 0.00
NC3H7+C2H5O=C3H6+C2H5OH 4.820e+13 0.00 0.00
NC3H7+CH3OCH3=C3H8+CH3OCH2 1.416e+02 3.14 13824.62
IC3H7+C3H8=NC3H7+C3H8 3.000e+10 0.00 12900.00
NC3H7=IC3H7 1.938e+10 0.89 35800.00
H+NC3H7=H2+C3H6 3.620e+12 0.00 0.00
O+NC3H7=OH+C3H6 3.620e+12 0.00 0.00
HO2+NC3H7=H2O2+C3H6 4.820e+13 0.00 0.00
CH2+NC3H7=CH3+C3H6 3.620e+12 0.00 0.00
C2H+NC3H7=C2H2+C3H6 1.206e+13 0.00 0.00
C2H3+NC3H7=C2H4+C3H6 2.420e+12 0.00 0.00
C2H5+NC3H7=C2H6+C3H6 2.900e+12 0.00 0.00
C3H3+NC3H7=C3H4-A+C3H6 2.420e+12 0.00 0.00
HCO+NC3H7=CH2O+C3H6 4.380e+12 0.04 2496.94
HCCO+NC3H7=CH2CO+C3H6 2.420e+12 0.00 0.00
CH2CHO+NC3H7=CH3CHO+C3H6 2.009e+12 0.00 -43.33
C3H5-A+NC3H7=C3H6+C3H6 2.900e+12 0.00 -130.00
PC4H9+NC3H7=C4H10+C3H6 2.900e+12 0.00 0.00
SC4H9+NC3H7=C4H10+C3H6 1.026e+14 -0.35 0.00
CH3O2+NC3H7=CH3O2H+C3H6 4.820e+13 0.00 0.00
CH2O2H+NC3H7=CH3O2H+C3H6 9.640e+11 0.00 0.00
CH3O+CH2O=CH3OCH2O 1.000e+11 0.00 11900.00
CH3OCH2+O=CH3OCH2O 1.000e+13 0.00 0.00
CH3OCH2O2+CH3OCH2O2=O2+CH3OCH2O+CH3OCH2O 2.210e+23 -4.50 0.00
CH3OCH2O+O=CH3OCH2O2 1.000e+13 0.00 0.00
CH3OCH3+HCO=CH3+CH3OCHO 2.034e+00 3.66 29958.67
CH3OCHO+H=CH3OH+HCO 2.492e+04 2.50 25703.81
CH3OCH2+HCO=CH3OCHO+CH2 2.254e+02 3.22 35386.18
CH3OCHO+H=CH3OCH2O 1.000e+11 0.00 11900.00
O2+CH3OCH2O=HO2+CH3OCHO 1.833e+13 0.00 14850.00
H+CH3OCH2O=H2+CH3OCHO 3.620e+12 0.00 0.00
O+CH3OCH2O=OH+CH3OCHO 3.620e+12 0.00 0.00
OH+CH3OCH2O=H2O+CH3OCHO 4.820e+13 0.00 0.00
HO2+CH3OCH2O=H2O2+CH3OCHO 4.820e+13 0.00 0.00
CH2+CH3OCH2O=CH3+CH3OCHO 3.620e+12 0.00 0.00
CH3+CH3OCH2O=CH4+CH3OCHO 1.514e+11 0.23 131.67
C2H+CH3OCH2O=C2H2+CH3OCHO 1.206e+13 0.00 0.00
C2H3+CH3OCH2O=C2H4+CH3OCHO 2.420e+12 0.00 0.00
C2H5+CH3OCH2O=C2H6+CH3OCHO 1.514e+11 0.23 131.67
C3H3+CH3OCH2O=C3H4-A+CH3OCHO 2.420e+12 0.00 0.00
HCO+CH3OCH2O=CH2O+CH3OCHO 4.380e+12 0.04 2496.94
CH3O+CH3OCH2O=CH3OH+CH3OCHO 4.820e+13 0.00 0.00
CH2OH+CH3OCH2O=CH3OH+CH3OCHO 1.514e+11 0.23 131.67
HCCO+CH3OCH2O=CH2CO+CH3OCHO 2.420e+12 0.00 0.00
CH2CHO+CH3OCH2O=CH3CHO+CH3OCHO 1.514e+11 0.23 131.67
C3H5-A+CH3OCH2O=C3H6+CH3OCHO 1.514e+11 0.23 131.67
PC4H9+CH3OCH2O=C4H10+CH3OCHO 1.514e+11 0.23 131.67
SC4H9+CH3OCH2O=C4H10+CH3OCHO 1.514e+11 0.23 131.67
CH3O2+CH3OCH2O=CH3O2H+CH3OCHO 4.820e+13 0.00 0.00
CH2O2H+CH3OCH2O=CH3O2H+CH3OCHO 1.514e+11 0.23 131.67
C2H5O+CH3OCH2O=C2H5OH+CH3OCHO 4.820e+13 0.00 0.00
CH3OCH2+CH3OCH2O=CH3OCH3+CH3OCHO 1.514e+11 0.23 131.67
IC3H7+CH3OCH2O=C3H8+CH3OCHO 1.514e+11 0.23 131.67
NC3H7+CH3OCH2O=C3H8+CH3OCHO 1.514e+11 0.23 131.67
CH3O2+HCO=CH3OCHO+O 2.254e+02 3.22 35386.18
CH3O2H+HCO=CH3OCHO+OH 1.017e+00 3.66 29958.67
CH3+CO2=CH3OCO 4.760e+07 1.54 34700.00
CH3O+CO=CH3OCO 1.550e+06 2.02 5730.00
H+CH3OCO=CH3OCHO 1.000e+14 0.00 0.00
CH3OCHO+H=CH3OCO+H2 2.577e+05 2.52 5736.80
CH3OCHO+OH=CH3OCO+H2O 1.220e+16 -0.98 4946.10
CH3OCHO+CH3=CH3OCO+CH4 9.212e-02 3.69 6052.60
CH3OCHO+CH3O2=CH3OCO+CH3O2H 1.566e+05 2.18 16544.40
CH3OCHO+HO2=CH3OCO+H2O2 1.566e+05 2.18 16544.40
CH3OCHO+CH3O=CH3OCO+CH3OH 5.270e+09 0.83 2912.40
CH3OCHO+O=CH3OCO+OH 2.451e+05 2.47 4047.80
CH3OCHO+O2=CH3OCO+HO2 3.847e+12 0.11 50759.60
CH3OCHO+HCO=CH3OCO+CH2O 5.400e+06 1.90 17010.00
CH3OCHO+C2H5=CH3OCO+C2H6 1.000e+11 0.00 10400.00
CH3OCHO+C2H3=CH3OCO+C2H4 1.000e+11 0.00 10400.00
CH3OCO+HCO=CH3OCHO+CO 1.000e+14 0.00 0.00
CH3OCHO+CH2=CH3OCO+CH3 3.020e+09 0.00 0.00
CH3OCHO+C2H=CH3OCO+C2H2 2.893e+06 1.86 12601.98
CH3OCO+C3H4-A=CH3OCHO+C3H3 1.157e+07 1.86 12819.62
CH3OCO+CH3OH=CH3OCHO+CH2OH 9.060e+03 2.75 17530.00
CH3OCHO+HCCO=CH3OCO+CH2CO 8.130e+10 0.00 3680.00
CH3OCO+CH3CHO=CH3OCHO+CH2CHO 9.060e+03 2.75 17530.00
CH3OCO+C3H6=CH3OCHO+C3H5-A 9.060e+03 2.75 17530.00
CH3OCHO+PC4H9=CH3OCO+C4H10 3.800e+11 0.00 7210.00
CH3OCO+C4H10=CH3OCHO+SC4H9 1.060e+07 2.00 16240.00
CH3OCO+CH3O2H=CH3OCHO+CH2O2H 9.060e+03 2.75 17530.00
CH3OCHO+C2H5O=CH3OCO+C2H5OH 3.010e+12 0.00 11920.00
CH3OCO+CH3OCH3=CH3OCHO+CH3OCH2 1.812e+04 2.75 17530.00
CH3OCO+C3H8=CH3OCHO+IC3H7 5.300e+06 2.00 16240.00
CH3OCHO+NC3H7=CH3OCO+C3H8 3.800e+11 0.00 7210.00
HOCO+CH3OCO=CO2+CH3OCHO 1.287e+13 0.02 -151.93
C2H5+CH3OCO=C2H4+CH3OCHO 4.096e+13 -0.17 1997.40
C3H5-A+CH3OCO=C3H4-A+CH3OCHO 3.489e+12 -0.07 2680.75
IC3H7+CH3OCO=C3H6+CH3OCHO 8.192e+13 -0.17 1997.40
NC3H7+CH3OCO=C3H6+CH3OCHO 4.380e+12 0.04 2496.94
CH3O+CH3OCO=CH2O+CH3OCHO 4.096e+13 -0.17 1997.40
CH2OH+CH3OCO=CH2O+CH3OCHO 1.810e+14 0.00 0.00
CH2CHO+CH3OCO=CH2CO+CH3OCHO 5.655e+12 -0.03 877.67
C2H5O+CH3OCO=CH3CHO+CH3OCHO 4.380e+12 0.04 2496.94
CH3OCH2O+CH3OCO=CH3OCHO+CH3OCHO 4.380e+12 0.04 2496.94
CH3OCO+H=CH3OH+CO 2.254e+02 3.22 35386.18
CH3OCO+O=CH3O2+CO 2.254e+02 3.22 35386.18
CH3OCO+OH=CH3O2H+CO 4.507e+02 3.22 35386.18
CH3OCO+CH2=CH3OCH2+CO 2.254e+02 3.22 35386.18
CH3OCO+CH3=CH3OCH3+CO 2.254e+02 3.22 35386.18
CH2O+HCO=CH2OCHO 3.890e+11 0.00 22000.00
H+CH2OCHO=CH3OCHO 1.000e+14 0.00 0.00
CH3OCHO+H=CH2OCHO+H2 6.654e+05 2.54 6494.20
CH3OCHO+OH=CH2OCHO+H2O 8.858e+12 0.05 3340.50
CH3OCHO+CH3=CH2OCHO+CH4 2.910e-01 3.70 6823.80
CH3OCHO+HO2=CH2OCHO+H2O2 5.659e+04 2.44 16594.30
CH3OCHO+CH3O2=CH2OCHO+CH3O2H 5.659e+04 2.44 16594.30
CH3OCHO+CH3O=CH2OCHO+CH3OH 4.590e+09 0.45 4823.60
CH3OCHO+O=CH2OCHO+OH 8.843e+05 2.44 4593.20
CH3OCHO+O2=CH2OCHO+HO2 1.533e+13 0.08 51749.80
CH3OCHO+HCO=CH2OCHO+CH2O 1.025e+05 2.50 18430.00
CH3OCHO+C2H5=CH2OCHO+C2H6 1.000e+11 0.00 10400.00
CH3OCHO+C2H3=CH2OCHO+C2H4 1.000e+11 0.00 10400.00
CH2OCHO+HCO=CH3OCHO+CO 1.000e+14 0.00 0.00
CH3OCHO+CH2=CH2OCHO+CH3 2.721e+06 1.73 6190.00
CH3OCHO+C2H=CH2OCHO+C2H2 1.806e+12 0.00 0.00
CH2OCHO+C3H4-A=CH3OCHO+C3H3 1.157e+10 1.06 23350.00
CH2OCHO+CH3OH=CH3OCHO+CH2OH 7.079e+01 3.14 13824.62
CH3OCHO+HCCO=CH2OCHO+CH2CO 1.506e+02 3.25 5193.65
CH2OCHO+CH3CHO=CH3OCHO+CH2CHO 7.079e+01 3.14 13824.62
CH2OCHO+C3H6=CH3OCHO+C3H5-A 7.079e+01 3.14 13824.62
CH2OCHO+C4H10=CH3OCHO+PC4H9 1.416e+02 3.14 13824.62
CH2OCHO+C4H10=CH3OCHO+SC4H9 1.208e+02 2.95 11980.00
CH2OCHO+CH3O2H=CH3OCHO+CH2O2H 7.079e+01 3.14 13824.62
CH3OCHO+C2H5O=CH2OCHO+C2H5OH 2.336e+04 2.37 10827.50
CH2OCHO+CH3OCH3=CH3OCHO+CH3OCH2 1.416e+02 3.14 13824.62
CH2OCHO+C3H8=CH3OCHO+IC3H7 6.040e+01 2.95 11980.00
CH2OCHO+C3H8=CH3OCHO+NC3H7 1.416e+02 3.14 13824.62
HOCO+CH2OCHO=CO2+CH3OCHO 1.287e+13 0.02 -151.93
C2H5+CH2OCHO=C2H4+CH3OCHO 8.670e+12 0.00 0.00
C3H5-A+CH2OCHO=C3H4-A+CH3OCHO 2.851e+11 0.00 -195.00
IC3H7+CH2OCHO=C3H6+CH3OCHO 1.734e+13 0.00 0.00
NC3H7+CH2OCHO=C3H6+CH3OCHO 9.640e+11 0.00 0.00
CH3O+CH2OCHO=CH2O+CH3OCHO 4.096e+13 -0.17 1997.40
CH2OH+CH2OCHO=CH2O+CH3OCHO 4.820e+12 0.00 0.00
CH2CHO+CH2OCHO=CH2CO+CH3OCHO 5.655e+12 -0.03 877.67
C2H5O+CH2OCHO=CH3CHO+CH3OCHO 1.514e+11 0.23 131.67
CH3OCH2O+CH2OCHO=CH3OCHO+CH3OCHO 1.514e+11 0.23 131.67
CH3OCO+CH3OCHO=CH3OCHO+CH2OCHO 1.000e+11 0.00 10400.00
CH2OCHO=CH3OCO 2.620e+11 -0.03 38178.00
CH2OH+CO=CH2OCHO 5.920e+04 2.37 72970.00
CO2+CH3O2=OOCH2OCHO 3.072e+07 1.87 75750.00
CH3OCH2O2+HCO=CH3+OOCH2OCHO 1.017e+00 3.66 29958.67
CH2OCHO+O2=OOCH2OCHO 4.500e+12 0.00 0.00
CH2OCH2O2H=OH+CH2O+CH2O 1.500e+13 0.00 20760.00
CH3OCH2O2=CH2OCH2O2H 6.000e+10 0.00 21580.00
CH2O+CH2O2H=CH2OCH2O2H 1.089e+08 1.34 3234.43
CH3CHO+H=CH3CO+H2 1.110e+13 0.00 3110.00
CH3CHO+O=CH3CO+OH 5.940e+12 0.00 1868.00
CH3CHO+OH=CH3CO+H2O 2.000e+06 1.80 1300.00
CH3CHO+O2=CH3CO+HO2 3.010e+13 0.00 39150.00
CH3CHO+CH3=CH3CO+CH4 1.760e+03 2.79 4950.00
CH3CHO+HO2=CH3CO+H2O2 3.010e+12 0.00 11920.00
CH3O2+CH3CHO=CH3O2H+CH3CO 3.010e+12 0.00 11920.00
CH3CO+H=CH2CO+H2 2.000e+13 0.00 0.00
CH3CO+O=CH2CO+OH 2.000e+13 0.00 0.00
CH3CO+CH3=CH2CO+CH4 5.000e+13 0.00 0.00
C3H5-A+O2=CH3CO+CH2O 1.190e+15 -1.01 20128.00
PLOG / 1.0 1.19e+15 -1.01 20128.0 /
PLOG / 10.0 7.14e+15 -1.21 21046.0 /
! For the above reaction, deltaHrxn(T=298K) = -68.8 kcal/mol
HOCO+CH3CO=CO2+CH3CHO 1.287e+13 0.02 -151.93
CH3CO+OH=CH2CO+H2O 4.096e+13 -0.17 1997.40
CH3CO+CH3OCH2=CH2CO+CH3OCH3 4.096e+13 -0.17 1997.40
CH3CO+NC3H7=CH2CO+C3H8 4.096e+13 -0.17 1997.40
CH3CO+IC3H7=CH2CO+C3H8 4.096e+13 -0.17 1997.40
CH3CO+CH2OH=CH2CO+CH3OH 4.096e+13 -0.17 1997.40
CH3CO+CH3O=CH2CO+CH3OH 4.096e+13 -0.17 1997.40
CH3CO+C2H5O=CH2CO+C2H5OH 4.096e+13 -0.17 1997.40
CH3OCH2+CH3CHO=CH3OCH3+CH3CO 1.260e+12 0.00 8499.00
CH3CHO+IC3H7=CH3CO+C3H8 8.390e+04 1.96 5696.67
CH3CHO+NC3H7=CH3CO+C3H8 3.800e+11 0.00 7210.00
CH3CO+CH2OCHO=CH2CO+CH3OCHO 4.096e+13 -0.17 1997.40
CH3CO+CH3OCO=CH2CO+CH3OCHO 4.096e+13 -0.17 1997.40
CH3OCH2O+CH3CO=CH3OCHO+CH3CHO 4.380e+12 0.04 2496.94
CH3CHO+CH3OCO=CH3CO+CH3OCHO 9.050e+10 0.00 12920.00
CH3CHO+CH2OCHO=CH3CO+CH3OCHO 3.800e+11 0.00 7210.00
CH2OH+CH3CHO=CH3OH+CH3CO 3.800e+11 0.00 7210.00
CH3O+CH3CHO=CH3OH+CH3CO 3.010e+12 0.00 11920.00
C2H5O+CH3CHO=C2H5OH+CH3CO 3.010e+12 0.00 11920.00
C2H+CH3CHO=C2H2+CH3CO 2.893e+06 1.86 12506.23
C2H3+CH3CHO=C2H4+CH3CO 8.130e+10 0.00 3680.00
C2H5+CH3CHO=C2H6+CH3CO 3.800e+11 0.00 7210.00
C3H3+CH3CHO=C3H4-A+CH3CO 8.130e+10 0.00 3680.00
C3H6+CH3CO=C3H5-A+CH3CHO 9.060e+03 2.75 17530.00
CH2O+CH3CO=HCO+CH3CHO 1.810e+11 0.00 12920.00
HCCO+CH3CHO=CH2CO+CH3CO 8.130e+10 0.00 3680.00
PC4H9+CH3CHO=C4H10+CH3CO 3.800e+11 0.00 7210.00
SC4H9+CH3CHO=C4H10+CH3CO 8.390e+04 1.96 5696.67
CH2CHO+CH3CHO=CH3CHO+CH3CO 3.800e+11 0.00 7210.00
CH2O2H+CH3CHO=CH3O2H+CH3CO 3.800e+11 0.00 7210.00
CH2CO+H=CH3CO 1.883e+13 0.00 2900.00
CH3CO+H=CH3CHO 1.000e+13 0.00 0.00
O2+CH3CO=HO2+CH2CO 8.192e+13 -0.17 1997.40
HO2+CH3CO=H2O2+CH2CO 4.096e+13 -0.17 1997.40
CH2+CH3CO=CH3+CH2CO 9.030e+13 0.00 0.00
C2H+CH3CO=C2H2+CH2CO 4.096e+13 -0.17 1997.40
C2H3+CH3CO=C2H4+CH2CO 4.096e+13 -0.17 1997.40
CH3CO+C2H5=CH3CHO+C2H4 4.096e+13 -0.17 1997.40
C2H5+CH3CO=C2H6+CH2CO 4.096e+13 -0.17 1997.40
C3H3+CH3CO=C3H4-A+CH2CO 4.096e+13 -0.17 1997.40
HCO+CH3CO=CH2O+CH2CO 4.096e+13 -0.17 1997.40
CH3CO+CH3O=CH3CHO+CH2O 4.096e+13 -0.17 1997.40
CH3CO+CH2OH=CH3CHO+CH2O 1.810e+14 0.00 0.00
HCCO+CH3CO=CH2CO+CH2CO 4.096e+13 -0.17 1997.40
CH3CO+CH2CHO=CH3CHO+CH2CO 3.489e+12 -0.07 2680.75
CH3CO+C3H5-A=CH3CHO+C3H4-A 3.489e+12 -0.07 2680.75
C3H5-A+CH3CO=C3H6+CH2CO 4.096e+13 -0.17 1997.40
PC4H9+CH3CO=C4H10+CH2CO 4.096e+13 -0.17 1997.40
SC4H9+CH3CO=C4H10+CH2CO 4.096e+13 -0.17 1997.40
CH3O2+CH3CO=CH3O2H+CH2CO 4.096e+13 -0.17 1997.40
CH2O2H+CH3CO=CH3O2H+CH2CO 4.096e+13 -0.17 1997.40
CH3CO+C2H5O=CH3CHO+CH3CHO 4.380e+12 0.04 2496.94
CH3CO+IC3H7=CH3CHO+C3H6 8.192e+13 -0.17 1997.40
CH3CO+NC3H7=CH3CHO+C3H6 4.380e+12 0.04 2496.94
CH3CO+CH3CO=CH3CHO+CH2CO 4.096e+13 -0.17 1997.40
CH2CHO=CH3CO 2.043e+07 1.41 28733.13
C3H6+O=CH3CHCO+H+H 2.500e+07 1.76 76.00
CH3CHCO+OH=C2H5+CO2 1.730e+12 0.00 -1010.00
CH3CHCO+H=C2H5+CO 4.400e+12 0.00 1459.00
CH3CHCO+O=CH3CHO+CO 3.200e+12 0.00 -437.00
CH3+HCCO=CH3CHCO 7.230e+13 0.00 0.00
C2H3O1-2=CH2CHO 1.000e+14 0.00 14000.00
C2H3O1-2=CH3CO 8.500e+14 0.00 14000.00
H+CH=C+H2 1.650e+14 0.00 0.00
OH+C=H+CO 5.000e+13 0.00 0.00
C+O2=O+CO 5.800e+13 0.00 576.00
C+CH2=H+C2H 5.000e+13 0.00 0.00
C+CH3=H+C2H2 5.000e+13 0.00 0.00
C3H4-P+H=C3H3+H2 1.300e+06 2.00 5500.00
C3H4-P+C3H3=C3H4-A+C3H3 6.140e+06 1.74 10450.00
C3H4-P+O=HCCO+CH3 7.300e+12 0.00 2250.00
C3H4-P+O=C2H4+CO 1.000e+13 0.00 2250.00
C3H4-P+OH=C3H3+H2O 1.000e+06 2.00 100.00
C3H4-P+C2H=C2H2+C3H3 1.000e+13 0.00 0.00
C3H4-P+CH3=C3H3+CH4 1.800e+12 0.00 7700.00
C3H4-P+C2H3=C3H3+C2H4 1.000e+12 0.00 7700.00
C3H4-P+C3H5-A=C3H3+C3H6 1.000e+12 0.00 7700.00
C3H3+H=C3H4-P 1.500e+13 0.00 0.00
C3H3+HO2=C3H4-P+O2 2.500e+12 0.00 0.00
C3H3+HCO=C3H4-P+CO 2.500e+13 0.00 0.00
C2H2+CH3=C3H4-P+H 2.560e+09 1.10 13644.00
PLOG / 1.0 2.56e+09 1.1 13644.0 /
PLOG / 2.0 2.07e+10 0.85 14415.000000000002 /
PLOG / 5.0 2.51e+11 0.56 15453.000000000002 /
! For the above reaction, deltaHrxn(T=298K) = +6.7 kcal/mol
CH3OCH2+C3H4-P=CH3OCH3+C3H3 7.079e+01 3.14 13824.62
NC3H7+C3H4-P=C3H8+C3H3 7.079e+01 3.14 13824.62
IC3H7+C3H4-P=C3H8+C3H3 4.035e-01 3.83 14491.21
CH2OH+C3H4-P=CH3OH+C3H3 7.079e+01 3.14 13824.62
CH3O+C3H4-P=CH3OH+C3H3 2.336e+04 2.37 10827.50
C2H5O+C3H4-P=C2H5OH+C3H3 2.336e+04 2.37 10827.50
C3H3+IC3H7=C3H4-P+C3H6 6.902e+13 -0.23 -43.33
C3H3+NC3H7=C3H4-P+C3H6 2.009e+12 0.00 -43.33
C3H3+CH3OCH2O=C3H4-P+CH3OCHO 1.514e+11 0.23 131.67
CH2OCHO+C3H4-P=CH3OCHO+C3H3 7.079e+01 3.14 13824.62
CH3OCO+C3H4-P=CH3OCHO+C3H3 9.060e+03 2.75 17530.00
C3H3+CH3CO=C3H4-P+CH2CO 4.096e+13 -0.17 1997.40
C3H4-P=C3H4-A 5.150e+60 -13.93 91117.00
PLOG / 0.4 5.81e+62 -14.63 91211.0 /
PLOG / 1.0 5.15e+60 -13.93 91117.0 /
PLOG / 2.0 7.64e+59 -13.59 91817.0 /
PLOG / 5.0 3.12e+58 -13.07 92680.0 /
! For the above reaction, deltaHrxn(T=298K) = +0.8 kcal/mol
C3H4-P+H=C3H4-A+H 6.270e+17 -0.91 10079.00
PLOG / 1.0 6.27e+17 -0.91 10079.0 /
PLOG / 2.0 1.50e+18 -1.0 10756.0 /
PLOG / 5.0 1.93e+18 -1.01 11523.0 /
! For the above reaction, deltaHrxn(T=298K) = +0.8 kcal/mol
C3H4-P+H=C3H5-A 4.910e+60 -14.37 31644.00
PLOG / 1.0 4.91e+60 -14.37 31644.000000000004 /
PLOG / 2.0 3.04e+60 -14.19 32642.000000000004 /
PLOG / 5.0 9.02e+59 -13.89 33953.0 /
! For the above reaction, deltaHrxn(T=298K) = -55.8 kcal/mol
C3H4-P+O=C3H3+OH 2.850e+03 3.05 3123.00
C3H3+H2O2=C3H4-P+HO2 2.581e-03 4.23 4433.12
C3H4-P+CH2=C3H3+CH3 2.721e+06 1.73 6190.00
C3H4-P+C2H5=C3H3+C2H6 7.079e+01 3.14 13824.62
C3H3+CH2O=C3H4-P+HCO 9.181e+00 3.38 9040.00
C3H4-P+HCCO=C3H3+CH2CO 1.506e+02 3.25 5193.65
C3H4-P+CH2CHO=C3H3+CH3CHO 7.079e+01 3.14 13824.62
C3H4-P+PC4H9=C3H3+C4H10 7.079e+01 3.14 13824.62
C3H4-P+SC4H9=C3H3+C4H10 4.035e-01 3.83 14491.21
C3H3+CH3O2H=C3H4-P+CH3O2 2.581e-03 4.23 4433.12
C3H4-P+CH2O2H=C3H3+CH3O2H 7.079e+01 3.14 13824.62
C3H3+CH3CHO=C3H4-P+CH3CO 3.800e+11 0.00 7210.00
CH3+C2H=C3H4-P 1.000e+13 0.00 0.00
HOCO+C3H3=CO2+C3H4-P 1.287e+13 0.02 -151.93
C2H5+C3H3=C2H4+C3H4-P 1.150e+13 -0.23 -43.33
C3H5-A+C3H3=C3H4-A+C3H4-P 2.851e+11 0.00 -195.00
CH3O+C3H3=CH2O+C3H4-P 1.365e+13 -0.17 1997.40
CH2OH+C3H3=CH2O+C3H4-P 5.946e+12 0.00 0.00
CH2CHO+C3H3=CH2CO+C3H4-P 5.655e+12 -0.03 877.67
C2H5O+C3H3=CH3CHO+C3H4-P 7.568e+10 0.23 131.67
C3H3+H=C3H2+H2 5.000e+13 0.00 1000.00
C3H3+OH=C3H2+H2O 2.000e+13 0.00 0.00
C3H2+H=C3H3 1.000e+13 0.00 0.00
C3H2+O=C2H2+CO 6.800e+13 0.00 0.00
C3H2+OH=HCO+C2H2 6.800e+13 0.00 0.00
C3H2+O2=HCCO+H+CO 2.000e+12 0.00 1000.00
C3H2+CH=C4H2+H 5.000e+13 0.00 0.00
C3H2+O2=HCO+HCCO 5.000e+13 0.00 0.00
C4H2+O=C3H2+CO 2.700e+13 0.00 1720.00
C3H2+HO2=C3H3+O2 5.785e+06 1.86 12451.70
HOCO+C3H2=CO2+C3H3 2.575e+13 0.02 -151.93
C3H2+CH3OCH3=C3H3+CH3OCH2 6.025e+02 3.25 5193.65
C3H2+C3H8=C3H3+IC3H7 2.040e+03 3.10 8820.00
C3H3+NC3H7=C3H2+C3H8 1.564e+13 0.00 19700.00
CH3OCH2O+C3H2=CH3OCHO+C3H3 4.840e+12 0.00 0.00
C3H3+CH3OCO=C3H2+CH3OCHO 5.785e+06 1.86 12885.09
C3H3+CH2OCHO=C3H2+CH3OCHO 5.785e+09 1.06 23350.00
C3H2+CH3CHO=C3H3+CH3CO 1.626e+11 0.00 3680.00
CH3+C3H3=CH4+C3H2 3.240e+03 2.58 14040.00
CH3OH+C3H2=CH2OH+C3H3 3.013e+02 3.25 5193.65
CH3O+C3H3=CH3OH+C3H2 5.780e+06 1.85 5821.37
C2H5O+C3H3=C2H5OH+C3H2 5.780e+06 1.85 5387.72
H2O2+C3H2=HO2+C3H3 4.000e+00 3.52 -7480.00
C2H+C3H3=C2H2+C3H2 1.210e+12 0.00 0.00
C2H3+C3H3=C2H4+C3H2 1.470e+13 0.00 13100.00
C2H5+C3H3=C2H6+C3H2 7.820e+12 0.00 19700.00
C3H4-A+C3H2=C3H3+C3H3 1.176e+14 0.00 13100.00
C3H6+C3H2=C3H5-A+C3H3 4.638e+13 0.00 7500.00
CH2O+C3H2=HCO+C3H3 1.084e+04 2.81 5860.00
HCCO+C3H3=CH2CO+C3H2 1.470e+13 0.00 13100.00
PC4H9+C3H3=C4H10+C3H2 7.820e+12 0.00 19700.00
C4H10+C3H2=SC4H9+C3H3 4.080e+03 3.10 8820.00
CH2CHO+C3H3=CH3CHO+C3H2 2.893e+09 1.06 23350.00
CH2O2H+C3H3=CH3O2H+C3H2 2.893e+09 1.06 23350.00
CH3O2H+C3H2=CH3O2+C3H3 2.000e+00 3.52 -7480.00
C3H4-P+C3H2=C3H3+C3H3 3.013e+02 3.25 5193.65
C3H2+C2H5=C3H3+C2H4 9.120e+14 -0.70 0.00
C3H2+CH3O=C3H3+CH2O 8.192e+13 -0.17 1997.40
C3H2+CH2OH=C3H3+CH2O 6.020e+13 0.00 0.00
C3H2+CH2CHO=C3H3+CH2CO 6.978e+12 -0.07 2680.75
C3H2+C3H5-A=C3H3+C3H4-A 4.820e+12 0.00 0.00
C3H2+C2H5O=C3H3+CH3CHO 4.840e+12 0.00 0.00
C3H2+IC3H7=C3H3+C3H6 1.824e+15 -0.70 0.00
C3H2+NC3H7=C3H3+C3H6 4.840e+12 0.00 0.00
C3H2+CH3CO=C3H3+CH2CO 8.192e+13 -0.17 1997.40
C3H6=C3H5-T+H 5.620e+71 -16.58 139300.00
C3H6+O=C3H5-T+OH 6.030e+10 0.70 7632.00
C3H6+OH=C3H5-T+H2O 1.110e+06 2.00 1451.00
C3H6+HO2=C3H5-T+H2O2 9.000e+03 2.50 23590.00
C3H6+H=C3H5-T+H2 4.000e+05 2.50 9790.00
C3H6+O2=C3H5-T+HO2 1.400e+12 0.00 60700.00
C3H6+CH3=C3H5-T+CH4 8.400e-01 3.50 11660.00
C3H5-T+O=CH3+CH2CO 6.000e+13 0.00 0.00
C3H5-T+OH=CH3+CH2CO+H 5.000e+12 0.00 0.00
C3H5-T+HO2=CH3+CH2CO+OH 2.000e+13 0.00 0.00
C3H5-T+HCO=C3H6+CO 9.000e+13 0.00 0.00
C3H5-A=C3H5-T 7.060e+56 -14.08 75868.00
PLOG / 1.0 7.06e+56 -14.08 75868.0 /
PLOG / 2.0 4.80e+55 -13.59 75949.0 /
PLOG / 5.0 4.86e+53 -12.81 75883.0 /
! For the above reaction, deltaHrxn(T=298K) = +19.9 kcal/mol
C2H2+CH3=C3H5-T 4.990e+22 -4.39 18850.00
PLOG / 1.0 4.99e+22 -4.39 18850.0 /
PLOG / 2.0 6.00e+23 -4.6 19571.0 /
PLOG / 5.0 7.31e+25 -5.06 21150.000000000004 /
! For the above reaction, deltaHrxn(T=298K) = -29.1 kcal/mol
C3H4-A+H=C3H5-T 9.460e+42 -9.43 11190.00
PLOG / 1.0 9.46e+42 -9.43 11190.0 /
PLOG / 2.0 8.47e+43 -9.59 12462.0 /
PLOG / 5.0 6.98e+44 -9.7 14032.0 /
! For the above reaction, deltaHrxn(T=298K) = -36.7 kcal/mol
HOCO+C3H5-T=CO2+C3H6 1.287e+13 0.02 -151.93
C3H5-T+OH=C3H4-A+H2O 4.096e+13 -0.17 1997.40
C3H5-T+CH3OCH2=C3H4-A+CH3OCH3 4.096e+13 -0.17 1997.40
C3H5-T+CH3=C3H4-A+CH4 4.096e+13 -0.17 1997.40
C3H5-T+NC3H7=C3H4-A+C3H8 4.096e+13 -0.17 1997.40
C3H5-T+IC3H7=C3H4-A+C3H8 4.096e+13 -0.17 1997.40
C3H5-T+CH2OH=C3H4-A+CH3OH 4.096e+13 -0.17 1997.40
C3H5-T+CH3O=C3H4-A+CH3OH 4.096e+13 -0.17 1997.40
C3H5-T+C2H5O=C3H4-A+C2H5OH 4.096e+13 -0.17 1997.40
C3H5-T+CH3OCH3=C3H6+CH3OCH2 2.381e+01 3.46 5350.00
C3H5-T+C3H8=C3H6+IC3H7 3.228e-02 4.22 2491.90
C3H5-T+C3H8=C3H6+NC3H7 1.866e-04 4.87 3500.00
C3H5-T+CH2OCHO=C3H4-A+CH3OCHO 4.096e+13 -0.17 1997.40
C3H5-T+CH3OCO=C3H4-A+CH3OCHO 4.096e+13 -0.17 1997.40
CH3OCH2O+C3H5-T=CH3OCHO+C3H6 2.420e+12 0.00 0.00
C3H5-T+CH3OCHO=C3H6+CH3OCO 2.710e+03 2.81 5860.00
C3H5-T+CH3OCHO=C3H6+CH2OCHO 1.191e+01 3.46 5350.00
C3H5-T+O2=CH3CO+CH2O 1.000e+11 0.00 0.00
C3H5-T+CH3CHO=C3H6+CH3CO 2.710e+03 2.81 5860.00
C3H5-T+H=C3H4-P+H2 3.340e+12 0.00 0.00
C3H5-T+CH3=C3H4-P+CH4 1.000e+11 0.00 0.00
C3H4-P+H=C3H5-T 1.660e+47 -10.58 13690.00
PLOG / 1.0 1.66e+47 -10.58 13690.0 /
PLOG / 2.0 5.04e+47 -10.61 14707.0 /
PLOG / 5.0 9.62e+47 -10.55 15910.0 /
! For the above reaction, deltaHrxn(T=298K) = -35.9 kcal/mol
C3H5-T+C3H3=C3H4-A+C3H4-P 4.096e+13 -0.17 1997.40
C3H5-T+C3H3=C3H6+C3H2 1.208e+14 0.00 14000.00
CH3OH+C3H5-T=CH2OH+C3H6 1.191e+01 3.46 5350.00
CH3OH+C3H5-T=CH3O+C3H6 4.375e-01 3.59 -4030.00
C2H5OH+C3H5-T=C2H5O+C3H6 4.375e-01 3.59 -4030.00
C2H+C3H6=C2H2+C3H5-T 1.210e+12 0.00 0.00
C2H3+C3H6=C2H4+C3H5-T 8.420e-01 3.50 9670.00
C2H6+C3H5-T=C2H5+C3H6 1.866e-04 4.87 3500.00
C3H4-A+C3H5-T=C3H3+C3H6 2.416e+14 0.00 14000.00
C3H6+C3H5-T=C3H5-A+C3H6 1.656e+13 0.00 7500.00
CH2O+C3H5-T=HCO+C3H6 5.420e+03 2.81 5860.00
CH2CO+C3H5-T=HCCO+C3H6 1.208e+14 0.00 14000.00
C4H10+C3H5-T=PC4H9+C3H6 1.866e-04 4.87 3500.00
C4H10+C3H5-T=SC4H9+C3H6 6.456e-02 4.22 2491.90
CH3CHO+C3H5-T=CH2CHO+C3H6 1.191e+01 3.46 5350.00
CH3O2H+C3H5-T=CH2O2H+C3H6 1.191e+01 3.46 5350.00
CH3O2H+C3H5-T=CH3O2+C3H6 4.375e-01 3.59 -4030.00
C3H4-P+C3H5-T=C3H3+C3H6 1.191e+01 3.46 5350.00
O2+C3H5-T=HO2+C3H4-A 8.192e+13 -0.17 1997.40
H+C3H5-T=H2+C3H4-A 4.096e+13 -0.17 1997.40
O+C3H5-T=OH+C3H4-A 9.030e+13 0.00 0.00
HO2+C3H5-T=H2O2+C3H4-A 4.096e+13 -0.17 1997.40
CH2+C3H5-T=CH3+C3H4-A 9.030e+13 0.00 0.00
C2H+C3H5-T=C2H2+C3H4-A 4.096e+13 -0.17 1997.40
C2H3+C3H5-T=C2H4+C3H4-A 4.096e+13 -0.17 1997.40
C3H5-T+C2H5=C3H6+C2H4 4.560e+14 -0.70 0.00
C2H5+C3H5-T=C2H6+C3H4-A 4.096e+13 -0.17 1997.40
C3H3+C3H5-T=C3H4-A+C3H4-A 4.096e+13 -0.17 1997.40
HCO+C3H5-T=CH2O+C3H4-A 4.096e+13 -0.17 1997.40
C3H5-T+CH3O=C3H6+CH2O 4.096e+13 -0.17 1997.40
C3H5-T+CH2OH=C3H6+CH2O 3.010e+13 0.00 0.00
HCCO+C3H5-T=CH2CO+C3H4-A 4.096e+13 -0.17 1997.40
C3H5-T+CH2CHO=C3H6+CH2CO 3.489e+12 -0.07 2680.75
CH2CHO+C3H5-T=CH3CHO+C3H4-A 4.096e+13 -0.17 1997.40
C3H5-T+C3H5-A=C3H6+C3H4-A 2.410e+12 0.00 0.00
PC4H9+C3H5-T=C4H10+C3H4-A 4.096e+13 -0.17 1997.40
SC4H9+C3H5-T=C4H10+C3H4-A 4.096e+13 -0.17 1997.40
CH3O2+C3H5-T=CH3O2H+C3H4-A 4.096e+13 -0.17 1997.40
CH2O2H+C3H5-T=CH3O2H+C3H4-A 4.096e+13 -0.17 1997.40
C3H5-T+C2H5O=C3H6+CH3CHO 2.420e+12 0.00 0.00
C3H5-T+IC3H7=C3H6+C3H6 9.120e+14 -0.70 0.00
C3H5-T+NC3H7=C3H6+C3H6 2.420e+12 0.00 0.00
C3H5-T+CH3CO=C3H6+CH2CO 4.096e+13 -0.17 1997.40
CH3CO+C3H5-T=CH3CHO+C3H4-A 4.096e+13 -0.17 1997.40
C3H2+C3H5-T=C3H3+C3H4-A 8.192e+13 -0.17 1997.40
C3H5-T+C3H5-T=C3H6+C3H4-A 4.096e+13 -0.17 1997.40
C3H6=C3H5-S+H 7.710e+69 -16.09 140000.00
C3H6+O=C3H5-S+OH 1.200e+11 0.70 8959.00
C3H6+OH=C3H5-S+H2O 2.110e+06 2.00 2778.00
C3H6+HO2=C3H5-S+H2O2 1.800e+04 2.50 27620.00
C3H6+H=C3H5-S+H2 8.040e+05 2.50 12283.00
C3H6+O2=C3H5-S+HO2 2.000e+12 0.00 62900.00
C3H6+CH3=C3H5-S+CH4 1.348e+00 3.50 12850.00
C3H5-S+O=C2H4+HCO 6.000e+13 0.00 0.00
C3H5-S+OH=C2H4+HCO+H 5.000e+12 0.00 0.00
C3H5-S+O2=CH3CHO+HCO 1.000e+11 0.00 0.00
C3H5-S+HO2=C2H4+HCO+OH 2.000e+13 0.00 0.00
C3H5-S+HCO=C3H6+CO 9.000e+13 0.00 0.00
C3H5-A=C3H5-S 5.000e+51 -13.02 73300.00
PLOG / 1.0 5.00e+51 -13.02 73300.0 /
PLOG / 10.0 9.70e+48 -11.73 73700.0 /
PLOG / 100.0 4.86e+44 -9.84 73400.0 /
! For the above reaction, deltaHrxn(T=298K) = +23.5 kcal/mol
C2H2+CH3=C3H5-S 3.200e+35 -7.76 13300.00
PLOG / 1.0 3.20e+35 -7.76 13300.0 /
PLOG / 10.0 2.40e+38 -8.21 17100.0 /
PLOG / 100.0 1.40e+39 -8.06 20200.0 /
! For the above reaction, deltaHrxn(T=298K) = -25.6 kcal/mol
C3H4-A+H=C3H5-S 5.400e+29 -6.09 16300.00
PLOG / 1.0 5.40e+29 -6.09 16300.0 /
PLOG / 10.0 2.60e+31 -6.23 18700.0 /
PLOG / 100.0 3.20e+31 -5.88 21500.0 /
! For the above reaction, deltaHrxn(T=298K) = -33.1 kcal/mol
HOCO+C3H5-S=CO2+C3H6 1.287e+13 0.02 -151.93
C3H5-S+CH3OCH3=C3H6+CH3OCH2 3.013e+02 3.25 5193.65
C3H5-S+C3H8=C3H6+IC3H7 1.020e+03 3.10 8820.00
C3H5-S+C3H8=C3H6+NC3H7 3.013e+02 3.25 5193.65
CH3OCH2O+C3H5-S=CH3OCHO+C3H6 2.420e+12 0.00 0.00
C3H5-S+CH3OCHO=C3H6+CH3OCO 8.130e+10 0.00 3680.00
C3H5-S+CH3OCHO=C3H6+CH2OCHO 1.506e+02 3.25 5193.65
C3H5-S+CH3CHO=C3H6+CH3CO 8.130e+10 0.00 3680.00
C3H5-S+H=C3H4-P+H2 3.340e+12 0.00 0.00
C3H5-S+CH3=C3H4-P+CH4 1.000e+11 0.00 0.00
C3H4-P+H=C3H5-S 5.500e+28 -5.74 4300.00
PLOG / 1.0 5.50e+28 -5.74 4300.0 /
PLOG / 10.0 1.00e+34 -6.88 8900.0 /
PLOG / 100.0 9.70e+37 -7.63 13800.0 /
! For the above reaction, deltaHrxn(T=298K) = -32.3 kcal/mol
C3H5-S+C3H3=C3H6+C3H2 2.940e+13 0.00 13100.00
C3H5-T=C3H5-S 1.500e+48 -12.71 53900.00
PLOG / 1.0 1.50e+48 -12.71 53900.0 /
PLOG / 10.0 5.10e+52 -13.37 57200.0 /
PLOG / 100.0 5.80e+51 -12.43 59200.0 /
! For the above reaction, deltaHrxn(T=298K) = +3.6 kcal/mol
C3H5-S+C3H6=C3H6+C3H5-T 8.420e-01 3.50 9670.00
CH3OH+C3H5-S=CH2OH+C3H6 1.506e+02 3.25 5193.65
CH3OH+C3H5-S=CH3O+C3H6 1.440e+01 3.10 6940.00
C2H5OH+C3H5-S=C2H5O+C3H6 1.440e+01 3.10 6940.00
C2H+C3H6=C2H2+C3H5-S 1.210e+12 0.00 0.00
C2H4+C3H5-S=C2H3+C3H6 5.880e+13 0.00 13100.00
C2H6+C3H5-S=C2H5+C3H6 3.013e+02 3.25 5193.65
C3H4-A+C3H5-S=C3H3+C3H6 5.880e+13 0.00 13100.00
C3H6+C3H5-S=C3H5-A+C3H6 2.319e+13 0.00 7500.00
CH2O+C3H5-S=HCO+C3H6 5.420e+03 2.81 5860.00
CH2CO+C3H5-S=HCCO+C3H6 2.940e+13 0.00 13100.00
C4H10+C3H5-S=PC4H9+C3H6 3.013e+02 3.25 5193.65
C4H10+C3H5-S=SC4H9+C3H6 2.040e+03 3.10 8820.00
CH3CHO+C3H5-S=CH2CHO+C3H6 1.506e+02 3.25 5193.65
CH3O2H+C3H5-S=CH2O2H+C3H6 1.506e+02 3.25 5193.65
CH3O2H+C3H5-S=CH3O2+C3H6 1.000e+00 3.52 -7480.00
C3H4-P+C3H5-S=C3H3+C3H6 1.506e+02 3.25 5193.65
C3H5-S+C2H5=C3H6+C2H4 4.560e+14 -0.70 0.00
C3H5-S+CH3O=C3H6+CH2O 4.096e+13 -0.17 1997.40
C3H5-S+CH2OH=C3H6+CH2O 3.010e+13 0.00 0.00
C3H5-S+CH2CHO=C3H6+CH2CO 3.489e+12 -0.07 2680.75
C3H5-S+C3H5-A=C3H6+C3H4-A 2.410e+12 0.00 0.00
C3H5-S+C2H5O=C3H6+CH3CHO 2.420e+12 0.00 0.00
C3H5-S+IC3H7=C3H6+C3H6 9.120e+14 -0.70 0.00
C3H5-S+NC3H7=C3H6+C3H6 2.420e+12 0.00 0.00
C3H5-S+CH3CO=C3H6+CH2CO 4.096e+13 -0.17 1997.40
C3H5-S+C3H5-T=C3H6+C3H4-A 4.096e+13 -0.17 1997.40
CH3CO+O=CH3CO2 1.000e+13 0.00 0.00
C4H8-1+H=PC4H9 2.500e+11 0.51 2620.00
C4H8-1+H=SC4H9 4.240e+11 0.51 1230.00
PC4H9+O2=C4H8-1+HO2 2.000e-18 0.00 5000.00
SC4H9+O2=C4H8-1+HO2 2.000e-18 0.00 5000.00
C2H3+C2H5=C4H8-1 9.000e+12 0.00 0.00
PC4H9O2=C4H8-1+HO2 5.044e+38 -8.11 40490.00
SC4H9O2=C4H8-1+HO2 5.075e+42 -9.41 41490.00
CH3OCH2+PC4H9=CH3OCH3+C4H8-1 9.640e+11 0.00 0.00
CH3OCH2+SC4H9=CH3OCH3+C4H8-1 8.670e+12 0.00 0.00
IC3H7+PC4H9=C3H8+C4H8-1 1.026e+14 -0.35 0.00
IC3H7+SC4H9=C3H8+C4H8-1 6.330e+14 -0.70 0.00
NC3H7+PC4H9=C3H8+C4H8-1 2.900e+12 0.00 0.00
NC3H7+SC4H9=C3H8+C4H8-1 6.900e+13 -0.35 0.00
CH3OCO+PC4H9=CH3OCHO+C4H8-1 4.380e+12 0.04 2496.94
CH3OCO+SC4H9=CH3OCHO+C4H8-1 4.096e+13 -0.17 1997.40
CH2OCHO+PC4H9=CH3OCHO+C4H8-1 9.640e+11 0.00 0.00
CH2OCHO+SC4H9=CH3OCHO+C4H8-1 8.670e+12 0.00 0.00
CH3CO+PC4H9=CH3CHO+C4H8-1 4.380e+12 0.04 2496.94
CH3CO+SC4H9=CH3CHO+C4H8-1 4.096e+13 -0.17 1997.40
C3H2+PC4H9=C3H3+C4H8-1 4.840e+12 0.00 0.00
C3H2+SC4H9=C3H3+C4H8-1 9.120e+14 -0.70 0.00
C3H5-T+PC4H9=C3H6+C4H8-1 2.420e+12 0.00 0.00
C3H5-T+SC4H9=C3H6+C4H8-1 4.560e+14 -0.70 0.00
C3H5-S+PC4H9=C3H6+C4H8-1 2.420e+12 0.00 0.00
C3H5-S+SC4H9=C3H6+C4H8-1 4.560e+14 -0.70 0.00
SC4H9+OH=C4H8-1+H2O 2.410e+13 0.00 0.00
PC4H9+OH=C4H8-1+H2O 2.410e+13 0.00 0.00
SC4H9+CH3=C4H8-1+CH4 2.190e+14 -0.68 0.00
PC4H9+CH3=C4H8-1+CH4 1.150e+13 -0.32 0.00
SC4H9+CH2OH=C4H8-1+CH3OH 2.890e+12 0.00 0.00
SC4H9+CH3O=C4H8-1+CH3OH 2.410e+13 0.00 0.00
PC4H9+CH2OH=C4H8-1+CH3OH 4.820e+11 0.00 0.00
PC4H9+CH3O=C4H8-1+CH3OH 2.410e+13 0.00 0.00
SC4H9+C2H5O=C4H8-1+C2H5OH 2.410e+13 0.00 0.00
PC4H9+C2H5O=C4H8-1+C2H5OH 2.410e+13 0.00 0.00
SC4H9+H=C4H8-1+H2 3.610e+12 0.00 0.00
PC4H9+H=C4H8-1+H2 1.810e+12 0.00 0.00
SC4H9+O=C4H8-1+OH 3.010e+13 0.00 0.00
PC4H9+O=C4H8-1+OH 1.810e+12 0.00 0.00
SC4H9+HO2=C4H8-1+H2O2 2.410e+13 0.00 0.00
PC4H9+HO2=C4H8-1+H2O2 2.410e+13 0.00 0.00
SC4H9+C2H=C4H8-1+C2H2 3.610e+12 0.00 0.00
PC4H9+C2H=C4H8-1+C2H2 6.030e+12 0.00 0.00
SC4H9+C2H3=C4H8-1+C2H4 1.520e+14 -0.70 0.00
PC4H9+C2H3=C4H8-1+C2H4 1.210e+12 0.00 0.00
SC4H9+C2H5=C4H8-1+C2H6 2.300e+13 -0.35 0.00
PC4H9+C2H5=C4H8-1+C2H6 1.450e+12 0.00 0.00
SC4H9+C3H3=C4H8-1+C3H4-A 1.520e+14 -0.70 0.00
PC4H9+C3H3=C4H8-1+C3H4-A 1.210e+12 0.00 0.00
SC4H9+C3H5-A=C4H8-1+C3H6 2.290e+13 -0.35 -130.00
PC4H9+C3H5-A=C4H8-1+C3H6 1.450e+12 0.00 -130.00
SC4H9+HCO=C4H8-1+CH2O 1.365e+13 -0.17 1997.40
PC4H9+HCO=C4H8-1+CH2O 2.190e+12 0.04 2496.94
SC4H9+HCCO=C4H8-1+CH2CO 1.520e+14 -0.70 0.00
PC4H9+HCCO=C4H8-1+CH2CO 1.210e+12 0.00 0.00
SC4H9+CH2=C4H8-1+CH3 3.010e+13 0.00 0.00
PC4H9+CH2=C4H8-1+CH3 1.810e+12 0.00 0.00
SC4H9+PC4H9=C4H8-1+C4H10 2.300e+13 -0.35 0.00
SC4H9+SC4H9=C4H8-1+C4H10 2.110e+14 -0.70 0.00
PC4H9+PC4H9=C4H8-1+C4H10 1.450e+12 0.00 0.00
SC4H9+CH2CHO=C4H8-1+CH3CHO 1.150e+13 -0.23 -43.33
PC4H9+CH2CHO=C4H8-1+CH3CHO 1.004e+12 0.00 -43.33
SC4H9+CH2O2H=C4H8-1+CH3O2H 2.890e+12 0.00 0.00
SC4H9+CH3O2=C4H8-1+CH3O2H 2.410e+13 0.00 0.00
PC4H9+CH2O2H=C4H8-1+CH3O2H 4.820e+11 0.00 0.00
PC4H9+CH3O2=C4H8-1+CH3O2H 2.410e+13 0.00 0.00
SC4H9+C3H3=C4H8-1+C3H4-P 1.150e+13 -0.23 -43.33
PC4H9+C3H3=C4H8-1+C3H4-P 1.004e+12 0.00 -43.33
H+C4H71-3=C4H8-1 5.000e+13 0.00 0.00
C4H8-1+O2=C4H71-3+HO2 2.000e+13 0.00 37190.00
C4H8-1+H=C4H71-3+H2 3.376e+05 2.36 207.00
C4H8-1+OH=C4H71-3+H2O 2.764e+04 2.64 -1919.00
C4H8-1+CH3=C4H71-3+CH4 3.690e+00 3.31 4002.00
C4H8-1+HO2=C4H71-3+H2O2 4.820e+03 2.55 10530.00
C4H8-1+CH3O2=C4H71-3+CH3O2H 4.820e+03 2.55 10530.00
C4H8-1+CH3O=C4H71-3+CH3OH 4.000e+01 2.90 8609.00
C4H8-1+C3H5-A=C4H71-3+C3H6 7.900e+10 0.00 12400.00
C4H71-3+C2H5=C4H8-1+C2H4 2.590e+12 0.00 -131.00
C4H71-3+CH3O=C4H8-1+CH2O 2.410e+13 0.00 0.00
C4H8-1+O=C4H71-3+OH 4.780e+04 2.71 2110.00
C4H8-1+CH2=C4H71-3+CH3 1.510e+00 3.46 7470.00
C4H8-1+C2H=C4H71-3+C2H2 1.210e+12 0.00 0.00
C4H8-1+C2H3=C4H71-3+C2H4 1.004e+02 3.25 5193.65
C4H8-1+C2H5=C4H71-3+C2H6 3.120e-04 4.31 3390.00
C4H8-1+C3H3=C4H71-3+C3H4-A 1.004e+02 3.25 5193.65
C4H8-1+C3H3=C4H71-3+C3H4-P 4.467e-02 4.24 12200.00
C4H8-1+HCO=C4H71-3+CH2O 1.080e+07 1.90 17010.00
C4H8-1+CH2OH=C4H71-3+CH3OH 4.781e-02 4.07 10198.33
C4H8-1+HCCO=C4H71-3+CH2CO 1.004e+02 3.25 5193.65
C4H8-1+CH2CHO=C4H71-3+CH3CHO 4.781e-02 4.07 10198.33
C4H8-1+PC4H9=C4H71-3+C4H10 3.120e-04 4.31 3390.00
C4H8-1+SC4H9=C4H71-3+C4H10 2.677e-02 4.20 13444.49
C4H8-1+CH2O2H=C4H71-3+CH3O2H 4.781e-02 4.07 10198.33
C4H8-1+C2H5O=C4H71-3+C2H5OH 2.379e+08 1.08 10393.00
C4H8-1+CH3OCH2=C4H71-3+CH3OCH3 4.781e-02 4.07 10198.33
C4H8-1+IC3H7=C4H71-3+C3H8 2.677e-02 4.20 13444.49
C4H8-1+NC3H7=C4H71-3+C3H8 3.120e-04 4.31 3390.00
C4H8-1+CH3OCO=C4H71-3+CH3OCHO 1.223e+04 2.76 14735.00
C4H8-1+CH2OCHO=C4H71-3+CH3OCHO 4.781e-02 4.07 10198.33
C4H8-1+CH3CO=C4H71-3+CH3CHO 1.223e+04 2.76 14735.00
C4H8-1+C3H2=C4H71-3+C3H3 2.008e+02 3.25 5193.65
C4H8-1+C3H5-T=C4H71-3+C3H6 3.228e-02 4.22 2491.90
C4H8-1+C3H5-S=C4H71-3+C3H6 1.004e+02 3.25 5193.65
HOCO+C4H71-3=CO2+C4H8-1 1.287e+13 0.02 -151.93
C3H5-T+C4H71-3=C3H4-A+C4H8-1 4.096e+13 -0.17 1997.40
C3H5-A+C4H71-3=C3H4-A+C4H8-1 4.580e+12 -0.35 -130.00
IC3H7+C4H71-3=C3H6+C4H8-1 1.266e+15 -0.70 0.00
NC3H7+C4H71-3=C3H6+C4H8-1 2.630e+04 2.00 570.00
CH2OH+C4H71-3=CH2O+C4H8-1 2.350e+12 0.00 0.00
CH3CO+C4H71-3=CH2CO+C4H8-1 4.096e+13 -0.17 1997.40
CH2CHO+C4H71-3=CH2CO+C4H8-1 5.655e+12 -0.03 877.67
C2H5O+C4H71-3=CH3CHO+C4H8-1 1.514e+11 0.23 131.67
CH3OCH2O+C4H71-3=CH3OCHO+C4H8-1 1.514e+11 0.23 131.67
SC4H9+C4H71-3=C4H8-1+C4H8-1 6.330e+14 -0.70 0.00
PC4H9+C4H71-3=C4H8-1+C4H8-1 2.630e+04 2.00 570.00
C4H6+H=C3H4-A+CH3 2.000e+12 0.00 7000.00
C4H6+H=C3H4-P+CH3 2.000e+12 0.00 7000.00
C4H71-3+C4H71-3=C4H8-1+C4H6 1.600e+12 0.00 0.00
C4H6+H=C4H71-3 4.000e+13 0.00 1300.00
C3H5-A+C4H71-3=C3H6+C4H6 6.310e+12 0.00 0.00
C4H71-3+O2=C4H6+HO2 1.000e+09 0.00 0.00
H+C4H71-3=C4H6+H2 3.160e+13 0.00 0.00
C2H5+C4H71-3=C4H6+C2H6 3.980e+12 0.00 0.00
C2H3+C4H71-3=C2H4+C4H6 3.980e+12 0.00 0.00
O+C4H71-3=OH+C4H6 9.030e+13 0.00 0.00
OH+C4H71-3=H2O+C4H6 7.230e+13 0.00 0.00
HO2+C4H71-3=H2O2+C4H6 7.230e+13 0.00 0.00
CH2+C4H71-3=CH3+C4H6 9.030e+13 0.00 0.00
CH3+C4H71-3=CH4+C4H6 6.570e+14 -0.68 0.00
C2H+C4H71-3=C2H2+C4H6 1.083e+13 0.00 0.00
C3H3+C4H71-3=C3H4-A+C4H6 4.560e+14 -0.70 0.00
C3H3+C4H71-3=C3H4-P+C4H6 3.451e+13 -0.23 -43.33
HCO+C4H71-3=CH2O+C4H6 4.096e+13 -0.17 1997.40
CH3O+C4H71-3=CH3OH+C4H6 7.230e+13 0.00 0.00
CH2OH+C4H71-3=CH3OH+C4H6 8.670e+12 0.00 0.00
HCCO+C4H71-3=CH2CO+C4H6 4.560e+14 -0.70 0.00
CH2CHO+C4H71-3=CH3CHO+C4H6 3.451e+13 -0.23 -43.33
PC4H9+C4H71-3=C4H10+C4H6 6.900e+13 -0.35 0.00
SC4H9+C4H71-3=C4H10+C4H6 6.330e+14 -0.70 0.00
CH3O2+C4H71-3=CH3O2H+C4H6 7.230e+13 0.00 0.00
CH2O2H+C4H71-3=CH3O2H+C4H6 8.670e+12 0.00 0.00
C2H5O+C4H71-3=C2H5OH+C4H6 7.230e+13 0.00 0.00
CH3OCH2+C4H71-3=CH3OCH3+C4H6 8.670e+12 0.00 0.00
IC3H7+C4H71-3=C3H8+C4H6 6.330e+14 -0.70 0.00
NC3H7+C4H71-3=C3H8+C4H6 6.900e+13 -0.35 0.00
CH3OCO+C4H71-3=CH3OCHO+C4H6 4.096e+13 -0.17 1997.40
CH2OCHO+C4H71-3=CH3OCHO+C4H6 8.670e+12 0.00 0.00
CH3CO+C4H71-3=CH3CHO+C4H6 4.096e+13 -0.17 1997.40
C3H2+C4H71-3=C3H3+C4H6 9.120e+14 -0.70 0.00
C3H5-T+C4H71-3=C3H6+C4H6 4.560e+14 -0.70 0.00
C3H5-S+C4H71-3=C3H6+C4H6 4.560e+14 -0.70 0.00
C4H6+H=C2H4+C2H3 1.460e+30 -4.34 21647.00
PLOG / 1.0 1.46e+30 -4.34 21647.000000000004 /
PLOG / 10.0 5.45e+30 -4.51 21877.0 /
! For the above reaction, deltaHrxn(T=298K) = +5.6 kcal/mol
C2H3+C2H3=C4H6 7.230e+13 0.00 0.00
C4H3-I+H=C2H2+H2CC 2.800e+23 -2.55 10780.00
H2CC+H=C2H2+H 1.000e+14 0.00 0.00
H2CC+OH=CH2CO+H 2.000e+13 0.00 0.00
H2CC+O2=HCO+HCO 1.000e+13 0.00 0.00
H2CC+C2H4=C4H6 1.000e+12 0.00 0.00
C4H8-2+H=SC4H9 2.500e+11 0.51 2620.00
SC4H9+O2=C4H8-2+HO2 2.000e-18 0.00 5000.00
SC4H9O2=C4H8-2+HO2 5.044e+38 -8.11 40490.00
CH3OCH2+SC4H9=CH3OCH3+C4H8-2 9.640e+11 0.00 0.00
IC3H7+SC4H9=C3H8+C4H8-2 1.026e+14 -0.35 0.00
NC3H7+SC4H9=C3H8+C4H8-2 2.900e+12 0.00 0.00
CH3OCO+SC4H9=CH3OCHO+C4H8-2 4.380e+12 0.04 2496.94
CH2OCHO+SC4H9=CH3OCHO+C4H8-2 9.640e+11 0.00 0.00
CH3CO+SC4H9=CH3CHO+C4H8-2 4.380e+12 0.04 2496.94
C3H2+SC4H9=C3H3+C4H8-2 4.840e+12 0.00 0.00
C3H5-T+SC4H9=C3H6+C4H8-2 2.420e+12 0.00 0.00
C3H5-S+CH3=C4H8-2 7.230e+13 0.00 0.00
C3H5-S+SC4H9=C3H6+C4H8-2 2.420e+12 0.00 0.00
H+C4H71-3=C4H8-2 5.000e+13 0.00 0.00
C4H8-2+O2=C4H71-3+HO2 4.000e+13 0.00 39390.00
C4H8-2+H=C4H71-3+H2 3.460e+05 2.50 2492.00
C4H8-2+OH=C4H71-3+H2O 6.240e+06 2.00 -298.00
C4H8-2+CH3=C4H71-3+CH4 4.420e+00 3.50 5675.00
C4H8-2+HO2=C4H71-3+H2O2 1.928e+04 2.60 13910.00
C4H8-2+CH3O2=C4H71-3+CH3O2H 1.928e+04 2.60 13910.00
C4H8-2+CH3O=C4H71-3+CH3OH 1.800e+01 2.95 11990.00
CH3OCH2+C4H8-2=CH3OCH3+C4H71-3 1.416e+02 3.14 13824.62
NC3H7+C4H8-2=C3H8+C4H71-3 3.360e+12 0.00 12400.00
IC3H7+C4H8-2=C3H8+C4H71-3 1.722e+12 0.00 12300.00
CH2OH+C4H8-2=CH3OH+C4H71-3 1.416e+02 3.14 13824.62
C2H5O+C4H8-2=C2H5OH+C4H71-3 1.580e+00 3.82 1630.00
C2H+C4H8-2=C2H2+C4H71-3 3.612e+12 0.00 0.00
C2H3+C4H8-2=C2H4+C4H71-3 4.638e+13 0.00 7500.00
C2H5+C4H8-2=C2H6+C4H71-3 3.360e+12 0.00 12400.00
C3H3+C4H8-2=C3H4-A+C4H71-3 4.638e+13 0.00 7500.00
C3H5-S+C4H8-2=C3H6+C4H71-3 4.638e+13 0.00 7500.00
C3H5-T+C4H8-2=C3H6+C4H71-3 3.312e+13 0.00 7500.00
C3H5-A+C4H8-2=C3H6+C4H71-3 3.468e+13 0.00 21400.00
HCO+C4H8-2=CH2O+C4H71-3 4.692e+04 2.72 18240.00
HCCO+C4H8-2=CH2CO+C4H71-3 4.638e+13 0.00 7500.00
C3H2+C4H8-2=C3H3+C4H71-3 9.276e+13 0.00 7500.00
PC4H9+C4H8-2=C4H10+C4H71-3 3.360e+12 0.00 12400.00
SC4H9+C4H8-2=C4H10+C4H71-3 1.722e+12 0.00 12300.00
CH2CHO+C4H8-2=CH3CHO+C4H71-3 1.416e+02 3.14 13824.62
CH3CO+C4H8-2=CH3CHO+C4H71-3 1.812e+04 2.75 17530.00
CH2O2H+C4H8-2=CH3O2H+C4H71-3 1.416e+02 3.14 13824.62
CH2OCHO+C4H8-2=CH3OCHO+C4H71-3 1.416e+02 3.14 13824.62
CH3OCO+C4H8-2=CH3OCHO+C4H71-3 1.812e+04 2.75 17530.00
C3H3+C4H8-2=C3H4-P+C4H71-3 4.548e+13 0.00 18200.00
C4H8-1+C4H71-3=C4H71-3+C4H8-2 4.781e-02 4.07 10198.33
C4H71-3+SC4H9=C4H8-1+C4H8-2 2.630e+04 2.00 570.00
C4H71-3+C4H71-3=C4H8-2+C4H6 6.870e+13 -0.35 -130.00
C4H71-3+C2H5=C4H8-2+C2H4 6.870e+13 -0.35 -130.00
C4H71-3+CH3O=C4H8-2+CH2O 4.096e+13 -0.17 1997.40
C4H71-3+CH2OH=C4H8-2+CH2O 1.810e+13 0.00 0.00
C4H71-3+CH2CHO=C4H8-2+CH2CO 3.489e+12 -0.07 2680.75
C4H71-3+C3H5-A=C4H8-2+C3H4-A 8.430e+10 0.00 -260.00
C4H71-3+PC4H9=C4H8-2+C4H8-1 2.900e+12 0.00 -130.00
C4H71-3+SC4H9=C4H8-2+C4H8-2 2.900e+12 0.00 -130.00
C4H71-3+HOCO=C4H8-2+CO2 1.287e+13 0.02 -151.93
C4H71-3+C2H5O=C4H8-2+CH3CHO 1.514e+11 0.23 131.67
C4H71-3+IC3H7=C4H8-2+C3H6 1.374e+14 -0.35 -130.00
C4H71-3+NC3H7=C4H8-2+C3H6 2.900e+12 0.00 -130.00
C4H71-3+CH3OCH2O=C4H8-2+CH3OCHO 1.514e+11 0.23 131.67
C4H71-3+CH3CO=C4H8-2+CH2CO 4.096e+13 -0.17 1997.40
C4H71-3+C3H5-T=C4H8-2+C3H4-A 4.096e+13 -0.17 1997.40
C4H8-2+O=C4H71-3+OH 5.700e+03 3.05 3123.00
C4H8-2+CH2=C4H71-3+CH3 5.443e+06 1.73 6190.00
SC4H9+OH=C4H8-2+H2O 2.410e+13 0.00 0.00
SC4H9+CH3=C4H8-2+CH4 1.150e+13 -0.32 0.00
SC4H9+CH2OH=C4H8-2+CH3OH 4.820e+11 0.00 0.00
SC4H9+CH3O=C4H8-2+CH3OH 2.410e+13 0.00 0.00
SC4H9+C2H5O=C4H8-2+C2H5OH 2.410e+13 0.00 0.00
SC4H9+H=C4H8-2+H2 1.810e+12 0.00 0.00
SC4H9+O=C4H8-2+OH 1.810e+12 0.00 0.00
SC4H9+HO2=C4H8-2+H2O2 2.410e+13 0.00 0.00
SC4H9+C2H=C4H8-2+C2H2 6.030e+12 0.00 0.00
SC4H9+C2H3=C4H8-2+C2H4 1.210e+12 0.00 0.00
SC4H9+C2H5=C4H8-2+C2H6 1.450e+12 0.00 0.00
SC4H9+C3H3=C4H8-2+C3H4-A 1.210e+12 0.00 0.00
SC4H9+C3H5-A=C4H8-2+C3H6 1.450e+12 0.00 -130.00
SC4H9+HCO=C4H8-2+CH2O 2.190e+12 0.04 2496.94
SC4H9+HCCO=C4H8-2+CH2CO 1.210e+12 0.00 0.00
SC4H9+CH2=C4H8-2+CH3 1.810e+12 0.00 0.00
SC4H9+PC4H9=C4H8-2+C4H10 1.450e+12 0.00 0.00
SC4H9+SC4H9=C4H8-2+C4H10 5.130e+13 -0.35 0.00
SC4H9+CH2CHO=C4H8-2+CH3CHO 1.004e+12 0.00 -43.33
SC4H9+CH2O2H=C4H8-2+CH3O2H 4.820e+11 0.00 0.00
SC4H9+CH3O2=C4H8-2+CH3O2H 2.410e+13 0.00 0.00
SC4H9+C3H3=C4H8-2+C3H4-P 1.004e+12 0.00 -43.33
C2H5CHCO+O=C3H6+CO2 3.200e+12 0.00 -437.00
C2H5CHCO+OH=NC3H7+CO2 3.730e+12 0.00 -1010.00
C2H5CHCO+H=NC3H7+CO 4.400e+12 0.00 1459.00
C2H5+HCCO=C2H5CHCO 1.000e+13 0.00 0.00
END
Sonntag, 15. September 2013
Laminare Brenngeschwindigkeit (flame speed) und Zündverzugszeit (ignition delay time) für Dimethylether (DME) und Methan
Die CHEMKIN-Datei zum Kinetik-Modell, erzeugt durch RMG, befindet sich hier.
Abb. 33.1. Laminare (adiabate) Brenngeschwindigkeit SL
für Dimethyl-ether/Luft-Gemische bei Umgebungstemperatur in
Abhängigkeit vom Äquivalenz-verhältnis Φ und vom Druck p. Berechnung nach David G. Goodwin mit dem Programm Cantera und William H. Green mit dem Programm RMG (Reaction Mechanism Generator) für die Reaktionskinetik. Die
Messwerte stammen von X. Qin, Y. Ju: Measurements of Burning Velocities of Dimethyl Ether and Air Premixed Flames at Elevated Pressures. Proceedings of the Combustion Institute 30 (2005) 233-240 und W. B. Lowry: Effect of Blending on High- Pressure Laminar Flame Speed Measurements, Markstein Lengths and Flame Stability of Hydrocarbons: Thesis of Master of Science, Texas A&M University, 2010.
Abb. 33.2. Laminare (adiabate) Brenngeschwindigkeit SL
für DME/Methan/Luft-Gemische bei Umgebungsbedingungen in
Abhängigkeit vom Äquivalenzverhältnis Φ und vom Stoffmengenanteil von DME. Berechnung und Literatur siehe Abb. 33.1 sowie R.T.E. Hermanns: Laminar Burning Velocities of Methane-Hydrogen-Air Mixtures. Dissertation an der Technischen Universität Eindhoven, 2007.
Abb. 33.3. Laminare (adiabate) Brenngeschwindigkeit SL
für DME/Methan/Luft-Gemische bei Umgebungstemperatur und beim Druck p = 5 atm in
Abhängigkeit vom Äquivalenzverhältnis Φ und vom Stoffmengenanteil von DME. Berechnung und Literatur siehe Abb. 33.1.
Abb. 33.4. Zündverzugszeit τ für Methan/Luft-Gemische beim Äquivalenzver-hältnis Φ = 1,0 in Abhängigkeit von der Temperatur T und dem Druck p. Berechnung nach David G. Goodwin mit dem Programm Cantera und William H. Green mit dem Programm RMG (Reaction Mechanism Generator) für die Reaktions-kinetik. Die Messdaten sind von C. Tang, L. Wei, J. Zhang, X. Man, Z. Huang, Energy Fuels 26 (2012) 6720-6728.
Abb. 33.5. Zündverzugszeit τ für DME/Luft-Gemische beim Äquivalenzverhältnis Φ = 1,0 in Abhängigkeit von der Temperatur T und dem Druck p. Berechnung und Literatur siehe Abb. 33.4.
Abb. 33.6. Zündverzugszeit τ für DME/Luft-Gemische beim Äquivalenzverhältnis Φ = 1,0 in Abhängigkeit von der Temperatur T und dem Druck p. Berechnung wie in Abb. 33.4 und Literatur gemäß E. Hu, X. Jiang, Z. Huang, Z. Zhang, X. Man, Energy Fuels 27 (2013) 530-536.
Abb. 33.7. Zündverzugszeit τ für DME/Methan/Luft-Gemische beim Äquivalenz-verhältnis Φ = 0,3 in Abhängigkeit von der Temperatur T und dem Druck p. Berechnung nach David G. Goodwin mit dem Programm Cantera und William H. Green mit dem Programm RMG (Reaction Mechanism Generator) für die Reaktions-kinetik. Die Messdaten sind von Z. Serinyel, C.M. Zinner, C.J.
Aul, N.S. Donato, G. Bourque, E.L. Petersen, H.J. Curran: Shock Tube
Ignition Delay Time Measurements and Chemical Kinetics Modelling for Mixtures of Dimethylether and Methane in Air. Proceedings of the European Combustion Meeting 2009.
Abb. 33.8. Zündverzugszeit τ für DME/Methan/Luft-Gemische beim Äquivalenz-verhältnis Φ = 0,5 in Abhängigkeit von der Temperatur T und dem Druck p. Berechnung und Literatur siehe Abb. 33.7.
Abb. 33.9. Zündverzugszeit τ für DME/Methan/Luft-Gemische beim Äquivalenz-verhältnis Φ = 1,0 in Abhängigkeit von der Temperatur T und dem Druck p. Berechnung und Literatur siehe Abb. 33.7.
Abb. 33.10. Zündverzugszeit τ für DME/Methan/Luft-Gemische beim Äquivalenz-verhältnis Φ = 2,0 in Abhängigkeit von der Temperatur T und dem Druck p. Berechnung und Literatur siehe Abb. 33.7.
Montag, 15. Juli 2013
Laminare Brenngeschwindigkeit (flame speed) und Zündverzugszeit (ignition delay time) für Propanol
Abb. 32.1. Laminare (adiabate) Brenngeschwindigkeit SL für n-Propanol/Luft-Gemische beim Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und von der Temperatur T des unverbrannten Gases. Berechnung nach David G. Goodwin mit dem Programm Cantera und William H. Green mit dem Programm RMG (Reaction Mechanism Generator) für die Reaktionskinetik. Die Messwerte stammen von P.S. Veloo, F.N. Egolfopoulos, C.K. Westbrook, Fall meeting of WSS/CI (2009), paper # 09F-44 und P.S. Veloo, F.N. Egolfopoulos, Combustion and Flame 158 (2011) 501-510.
Abb. 32.2. Laminare (adiabate) Brenngeschwindigkeit SL für Isopropanol/Luft-Gemische beim Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und von der Temperatur T des unverbrannten Gases. Berechnung und Literatur siehe Abb. 32.1.
Abb. 32.3. Zündverzugszeit τ für n-Propanol in Argon beim Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und der Temperatur T. Berechnung nach David G. Goodwin mit dem Programm Cantera und William H. Green mit dem Programm RMG (Reaction Mechanism Generator) für die Reaktionskinetik. Die Messwerte stammen von M.V. Johnson, S.S. Goldsborough, Energy & Fuels 23 (2009) 5886-5898.
Abb. 32.4. Zündverzugszeit τ für Isopropanol in Argon beim Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und der Temperatur T. Berechnung und Literatur siehe Abb. 32.3.
Abb. 32.5. Zündverzugszeit τ für n-Propanol in Argon beim Druck p = 11 atm in Abhängigkeit vom Äquivalenzverhältnis Φ und der Temperatur T. Berechnung nach David G. Goodwin mit dem Programm Cantera und William H. Green mit dem Programm RMG (Reaction Mechanism Generator) für die Reaktionskinetik. Die Messwerte stammen von K.E. Noorani, Master thesis of McGill University (2011) Montreal, Quebec, Canada.
Abb. 32.6. Zündverzugszeit τ für n-Propanol/Luft-Gemische beim Umgebungsdruck in Abhängigkeit vom Äquivalenzverhältnis Φ und der Temperatur T. Berechnung nach David G. Goodwin mit dem Programm Cantera und William H. Green mit dem Programm RMG (Reaction Mechanism Generator) für die Reaktionskinetik.
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