!**************************************************************************** ! ! HyChem model for a hypothetical Jet A POSF10325 (A2) fuel with fast NTC ! Version 2.5 - High temperature chemistry with a NTC submodel added ! ! H. Wang, R. Xu, K. Wang, C.T. Bowman, D.F. Davidson, R.K. Hanson, ! K. Brezinsky, F.N. Egolfopoulos, A physics-based approach to modeling ! real-fuel combustion chemistry - I. Evidence from experiments, and ! thermodynamic, chemical kinetic and statistical considerations, ! Combustion and Flame 193 (2018) 502-519. ! ! R. Xu, K. Wang, S. Banerjee, J. Shao, T. Parise, Y. Zhu, S. Wang, ! A. Movaghar, D.J. Lee, R. Zhao, X. Han, Y. Gao, T. Lu, K. Brezinsky, ! F.N. Egolfopoulos, D.F. Davidson, R.K. Hanson, C.T. Bowman, H. Wang, ! A physics-based approach to modeling real-fuel combustion chemistry - ! II. Reaction kinetic models of jet and rocket fuels, ! Combustion and Flame 193 (2018) 520-537. ! ! Please contact Hai Wang at haiwang@stanford.edu for questions and comments. ! ! Copyright © 2018 HyChem ! !**************************************************************************** ! ! Model description: Eight reaction steps to describe Jet A POSF10325 ! high-temperature thermal decomposition. Additional eight reaction steps ! are added to describe the low-temperature fuel oxidation chemistry. ! ! The high-temperature pyrolysis products are considered as C2H4, H2, CH4, ! C3H6, 1-C4H8, i-C4H8, benzene, tuluene, CH3 and H. The oxidation kinetics ! of these cracking products are described by USC Mech IIa. ! !**************************************************************************** ELEMENTS O H C N AR HE END SPECIES POSF10325 C2H4 CH4 C3H6 iC4H8 C4H81 H2 C2H6 CO C6H6 C2H2 C6H5CH3 C5H6 pC3H4 aC3H4 CH3 O2 C4H6 H OH HO2 N2 O H2O H2O2 C CH CH2 CH2* AR HCO CH2O CH3O CH2OH CH3OH CO2 C2O C2H H2CC C2H3 C2H5 HCCO HCCOH CH2CO CH3CO CH2CHO CH2OCH CH3CHO CH2OCH2 C3H3 cC3H4 aC3H5 CH3CCH2 CH3CHCH nC3H7 iC3H7 C3H8 CH2CHCO C2H3CHO CH3CHOCH2 CH3CH2CHO CH3COCH3 C4H2 nC4H3 iC4H3 C4H4 nC4H5 iC4H5 C4H5-2 c-C4H5 C4H612 C4H6-2 C4H7 iC4H7 C4H82 pC4H9 sC4H9 iC4H9 tC4H9 C4H10 iC4H10 H2C4O C4H4O CH2CHCHCHO CH3CHCHCO C2H3CHOCH2 C4H6O23 CH3CHCHCHO C4H6O25 C5H4O C5H5O(1,3) C5H5O(2,4) C5H4OH C5H5OH C5H5 lC5H7 C6H2 C6H3 l-C6H4 o-C6H4 C6H5 C6H5CH2 C6H5C2H C6H5O C6H5OH C6H4O2 C6H5CO C6H5CHO C6H5CH2OH OC6H4CH3 HOC6H4CH3 C6H4CH3 iC4H7-1 C2C*CC C*C2CC C8H14 OH* CH* HE ! !Fuel radicals and NTC species A2C11H21 A2C11H21O2 A2C11H20OOH A2C11H20 A2C11H21O4 A2C11H20O3 ! END REACTIONS !For ChemKin Pro users, please uncomment the following line and comment out the above "REACTIONS" line !REACTIONS MAXSP=12 ! ! ! High Temperature POSF10325 => 1.7426762C2H4+0.8190578C3H6+0.0871338iC4H8+0.2614014C4H81+0.17C6H6+0.1633333C6H5CH3+0.5H+1.5CH3 1.53E+27 -2.58 87697.0 POSF10325+H => A2C11H21+H2 7.66E-02 4.76 1294.9 POSF10325+CH3 => A2C11H21+CH4 3.17E-07 5.95 5748.4 POSF10325+OH => A2C11H21+H2O 2.96E+09 1.02 213.2 POSF10325+O2 => A2C11H21+HO2 1.78E+15 0.06 44532.6 POSF10325+HO2 => A2C11H21+H2O2 6.98E+04 2.94 12810.0 POSF10325+O => A2C11H21+OH 8.94E+01 3.86 765.1 A2C11H21 => 0.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 6.47E+12 0.00 27070.3 ! ! Low Temperature ! Fast NTC !A2C11H21+O2 = A2C11H21O2 2.50E+10 0.00 0.0 ! Original reaction A2C11H21+O2 = A2C11H21O2 5.00E+10 0.00 0.0 ! Modified reaction with k * 2. ! A2C11H21O2 => A2C11H20OOH 2.00E+12 0.00 17017.2 A2C11H20OOH => A2C11H21O2 1.00E+11 0.00 12500.0 A2C11H20OOH = HO2+A2C11H20 8.50E+12 0.00 25573.6 A2C11H20 => 1.2288203C2H4+0.5775455C3H6+0.0614410iC4H8+0.1843230C4H81+0.34C6H6+0.3266667C6H5CH3+0.5H+1.5CH3 3.50E+16 0.00 70985.0 A2C11H20OOH+O2 = A2C11H21O4 4.00E+11 0.00 0.0 A2C11H21O4 = OH+A2C11H20O3 1.50E+12 0.00 0.0 A2C11H20O3 => CH2O+OH+CO+1.0106888C2H4+0.4750238C3H6+0.0505344iC4H8+0.1516033C4H81+0.255C6H6+0.245C6H5CH3+0.5H+1.5CH3 1.00E+14 0.00 42065.0 ! ! ! ! !**************************************************************************** ! ! USC Mech ver 2.0a ! Modified by Hai Wang, September 2015 ! ! Modified the reactions if iC4H7 and iC4H8 ! ! Modified by Kun Wang, May 2016 !**************************************************************************** ! ! USC Mech ver 2.0 ! Release date: May 2007 ! ! The reaction model includes the high-temperature chemistry of ! H2/CO/C1-C4 compounds. ! ! How to cite: ! Hai Wang, Xiaoqing You, Ameya V. Joshi, Scott G. Davis, Alexander Laskin, ! Fokion Egolfopoulos, and Chung K. Law, USC Mech Version II. ! High-Temperature Combustion Reaction Model of H2/CO/C1-C4 Compounds. ! http://ignis.usc.edu/USC_Mech_II.htm, May 2007. ! !**************************************************************************** ! ! Please contact Hai Wang at haiw@usc.edu for questions and comments ! !*************************************************************************** ! CO+OH, OH+HO2 and CO+HO2 Updated May 2007 by Xiaoqing You. !*************************************************************************** ! Last updated April 2005 for H2/CO Chemistry by Ameya Joshi !**************************************************************************** ! Revised H2/CO high temperature Combustion Mechanism ! ! Scott Davis, Ameya Joshi, and Hai Wang !Department of Mechanical Engineering, University of Delaware, Neark, DE 19716 ! ! January 2003 ! !**************************************************************************** ! ! Added the mechanism of n-butane combustion ! Added the mechanism of benzene and toluene combustion ! ! Ameya Joshi and Hai Wang, October 2001 ! !**************************************************************************** ! A Detailed Kinetic Model of 1,3-Butadiene Combustion ! ! Alexander Laskin and Hai Wang !Department of Mechanical Engineering, University of Delaware, Neark, DE 19716 ! ! Chung K. Law !Department of Mechanical and Aerospace Engineering, Princeton University ! ! June 1999 ! !**************************************************************************** ! ! Reference sources can be found at the end of the file. ! !============================================================================ ! ! USC Mech II below ! ! ---- Optimized H2/O2 mechanism ---- ! H+O2 = O+OH 2.644E+16 -0.6707 17041.00 !GRI3.0 * 1.00 O+H2 = H+OH 4.589E+04 2.700 6260.00 !GRI3.0 * 1.19 OH+H2 = H+H2O 1.734E+08 1.510 3430.00 !GRI3.0 * 0.80 OH+OH = O+H2O 3.973E+04 2.400 -2110.00 !GRI3.0 * 1.11 H+H+M = H2+M 1.780E+18 -1.000 0.00 !GRI3.0 * 1.78 H2/0.0/ H2O/0.0/ CO2/0.0/ AR/0.63/ HE/0.63/ H+H+H2 = H2+H2 9.000E+16 -0.600 0.00 !GRI3.0 H+H+H2O = H2+H2O 5.624E+19 -1.250 0.00 !GRI3.0 * 0.94 H+H+CO2 = H2+CO2 5.500E+20 -2.000 0.00 !GRI3.0 H+OH+M = H2O+M 4.400E+22 -2.000 0.00 !GRI3.0 * 2.00 H2/2.0/ H2O/6.30/ CO/1.75/ CO2/3.6/ AR/0.38/ HE/0.38/ O+H+M = OH+M 9.428E+18 -1.000 0.00 !86TSA/HAM * 2.00 H2/2.0/ H2O/12.0/ CO/1.75/ CO2/3.6/ AR/0.7/ HE/0.7/ O+O+M = O2+M 1.200E+17 -1.000 0.00 !GRI3.0 H2/2.4/ H2O/15.4/ CO/1.75/ CO2/3.6/ AR/0.83/ HE/0.83/ H+O2(+M) = HO2(+M) 5.116E+12 0.440 0.00 !00 TROE - Based on M=N2 * 1.10 LOW / 6.328E+19 -1.400 0.00 / TROE/ 0.5 1E-30 1E+30 / O2/0.85/ H2O/11.89/ CO/1.09/ CO2/2.18/ AR/0.40/ HE/0.46/ H2+O2 = HO2+H 5.916E+05 2.433 53502.00 !00MIC/SUT * 0.80 OH+OH(+M) = H2O2(+M) 1.110E+14 -0.370 0.00 !88ZEL/EWI * 1.50 LOW / 2.010E+17 -0.584 -2293.00 /!Fit 88ZEL/EWI and 92BAU/COB TROE / 0.7346 94. 1756.00 5182.0 /!H2O=6xN2 88ZEL/EWI H2/2.0/ H2O/6.00/ CO/1.75/ CO2/3.6/ AR/0.7/ HE/0.7/ ! ! ! Reactions of HO2 ! HO2+H = O+H2O 3.970E+12 0.000 671.00 !GRI3.0 HO2+H = OH+OH 7.485E+13 0.000 295.00 !99MUE/KIM * 1.06 HO2+O = OH+O2 4.000E+13 0.000 0.00 !GRI3.0 * 2.00 HO2+HO2 = O2+H2O2 1.300E+11 0.000 -1630.00 !90HIP/TRO DUPLICATE HO2+HO2 = O2+H2O2 3.658E+14 0.000 12000.00 !90HIP/TRO * 0.87 DUPLICATE OH+HO2=H2O+O2 1.41E+18 -1.760 60.0 ! Wang07 Duplicate OH+HO2=H2O+O2 1.12E+85 -22.300 26900.0 ! Wang07 Duplicate OH+HO2=H2O+O2 5.37E+70 -16.720 32900.0 ! Wang07 Duplicate OH+HO2=H2O+O2 2.51E+12 2.000 40000.0 ! Wang07 Duplicate OH+HO2=H2O+O2 1.00E+136 -40.00 34800.0 ! Wang07 Duplicate ! ! Reactions of H2O2 ! H2O2+H = HO2+H2 6.050E+06 2.000 5200.00 !GRI3.0 * 0.50 H2O2+H = OH+H2O 2.410E+13 0.000 3970.00 !86TSA/HAM H2O2+O = OH+HO2 9.630E+06 2.000 3970.00 !86TSA/HAM H2O2+OH = HO2+H2O 2.000E+12 0.000 427.00 !95HIP/NEU DUPLICATE H2O2+OH = HO2+H2O 2.670E+41 -7.000 37600.00 !Refit95HIP/NEU DUPLICATE !2.2E14 MAX K ! ! Reactions of CO/CO2 ! CO+O(+M)=CO2(+M) 1.362E+10 0.000 2384.00 !99MUE/KIM * 0.76 LOW / 1.173E+24 -2.79 4191. / H2/2.0/ H2O/12/ CO/1.75/ CO2/3.6/ AR/0.7/ HE/0.7/ CO+OH = CO2+H 7.046E+04 2.053 -355.67 !06JOS/WANG DUPLICATE CO+OH = CO2+H 5.757E+12 -0.664 331.83 !06JOS/WANG DUPLICATE CO+O2 = CO2+O 1.119E+12 0.000 47700.00 !86TSA/HAM * 0.44 CO+HO2 = CO2+OH 1.570E+05 2.180 17942.61 !07YOU/WANG ! ! Reactions of HCO ! HCO+H = CO+H2 1.200E+14 0.000 0.00 !02FRI/DAV * 1.00 HCO+O = CO+OH 3.000E+13 0.000 0.00 !GRI3.0 HCO+O = CO2+H 3.000E+13 0.000 0.00 !GRI3.0 HCO+OH = CO+H2O 3.020E+13 0.000 0.00 !86TSA/HAM HCO+M = CO+H+M 1.870E+17 -1.000 17000.00 !02FRI/DAV * 2.00 H2/2.0/ H2O/0.0/ CO/1.75/ CO2/3.6/ AR/0.7/ HE/0.7/ HCO+H2O = CO+H+H2O 2.244E+18 -1.000 17000.00 !12xM * 2.00 HCO+O2 = CO+HO2 1.204E+10 0.807 -727.00 !96HSU/MEB ! ---- End of Optimized H2/O2 mechanism ---- ! ! ! Reactions of CO/CO2 (See the H2/CO model above for additional reactions) ! CO+H2(+M) = CH2O(+M) 4.300E+07 1.500 79600.00 !GRI LOW / 5.070E+27 -3.420 84350.00 / TROE/ 0.9320 197.00 1540.00 10300. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ ! ! Reactions of C ! C+OH = CO+H 5.000E+13 0.000 0.00 !GRI C+O2 = CO+O 5.800E+13 0.000 576.00 !GRI ! ! Reactions of CH ! CH+H = C+H2 1.100E+14 0.000 0.00 !GRI CH+O = CO+H 5.700E+13 0.000 0.00 !GRI CH+OH = HCO+H 3.000E+13 0.000 0.00 !GRI CH+H2 = CH2+H 1.107E+08 1.790 1670.00 !GRI CH+H2O = CH2O+H 5.710E+12 0.000 -755.00 !GRI CH+O2 = HCO+O 3.300E+13 0.000 0.00 !GRI CH+CO(+M) = HCCO(+M) 5.000E+13 0.000 0.00 !GRI LOW / 2.690E+28 -3.740 1936.00 / TROE/ 0.5757 237.00 1652.0 5069.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ CH+CO2 = HCO+CO 3.400E+12 0.000 690.00 !GRI ! ! Reactions of HCO (See the H2/CO model above for additional reactions) ! HCO+H(+M) = CH2O(+M) 1.090E+12 0.480 -260.00 !GRI LOW / 1.350E+24 -2.570 1425.00 / TROE/ 0.7824 271.0 2755.00 6570.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ ! ! Reactions of CH2(triplet) ! CH2+H(+M) = CH3(+M) 2.500E+16 -0.800 0.00 !GRI LOW / 3.200E+27 -3.140 1230.00 / TROE/ 0.6800 78.00 1995.0 5590.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ CH2+O = HCO+H 8.000E+13 0.000 0.00 !GRI CH2+OH = CH2O+H 2.000E+13 0.000 0.00 !GRI CH2+OH = CH+H2O 1.130E+07 2.000 3000.00 !GRI CH2+H2 = H+CH3 5.000E+05 2.000 7230.00 !GRI CH2+O2 = HCO+OH 1.060E+13 0.000 1500.00 !GRI## CH2+O2 = CO2+H+H 2.640E+12 0.000 1500.00 !GRI## CH2+HO2 = CH2O+OH 2.000E+13 0.000 0.00 !GRI CH2+C = C2H+H 5.000E+13 0.000 0.00 !GRI CH2+CO(+M) = CH2CO(+M) 8.100E+11 0.500 4510.00 !GRI LOW / 2.690E+33 -5.110 7095.00 / TROE/ 0.5907 275.0 1226.00 5185.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ CH2+CH = C2H2+H 4.000E+13 0.000 0.00 !GRI CH2+CH2 = C2H2+H2 3.200E+13 0.000 0.00 !GRI ! ! Reactions of CH2(singlet) ! CH2*+N2 = CH2+N2 1.500E+13 0.000 600.00 !GRI CH2*+AR = CH2+AR 9.000E+12 0.000 600.00 !GRI CH2*+H = CH+H2 3.000E+13 0.000 0.00 !GRI CH2*+O = CO+H2 1.500E+13 0.000 0.00 !GRI CH2*+O = HCO+H 1.500E+13 0.000 0.00 !GRI CH2*+OH = CH2O+H 3.000E+13 0.000 0.00 !GRI CH2*+H2 = CH3+H 7.000E+13 0.000 0.00 !GRI CH2*+O2 = H+OH+CO 2.800E+13 0.000 0.00 !GRI CH2*+O2 = CO+H2O 1.200E+13 0.000 0.00 !GRI CH2*+H2O(+M) = CH3OH(+M) 2.000E+13 0.000 0.00 !GRI LOW / 2.700E+38 -6.300 3100.00 / TROE/ 0.1507 134.00 2383.0 7265.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ CH2*+H2O = CH2+H2O 3.000E+13 0.000 0.00 !GRI CH2*+CO = CH2+CO 9.000E+12 0.000 0.00 !GRI CH2*+CO2 = CH2+CO2 7.000E+12 0.000 0.00 !GRI CH2*+CO2 = CH2O+CO 1.400E+13 0.000 0.00 !GRI ! ! Reactions of CH2O ! CH2O+H(+M) = CH2OH(+M) 5.400E+11 0.454 3600.00 !GRI LOW / 1.270E+32 -4.820 6530.00 / TROE/ 0.7187 103.00 1291.00 4160.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ CH2O+H(+M) = CH3O(+M) 5.400E+11 0.454 2600.00 !GRI LOW / 2.200E+30 -4.800 5560.00 / TROE/ 0.7580 94.00 1555.0 4200.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ CH2O+H = HCO+H2 2.300E+10 1.050 3275.00 !GRI CH2O+O = HCO+OH 3.900E+13 0.000 3540.00 !GRI CH2O+OH = HCO+H2O 3.430E+09 1.180 -447.00 !GRI CH2O+O2 = HCO+HO2 1.000E+14 0.000 40000.00 !GRI CH2O+HO2 = HCO+H2O2 1.000E+12 0.000 8000.00 !GRI CH2O+CH = CH2CO+H 9.460E+13 0.000 -515.00 !GRI ! ! Reactions of CH3 ! CH3+H(+M) = CH4(+M) 1.270E+16 -0.630 383.00 !GRI LOW / 2.477E+33 -4.760 2440.00 / TROE/ 0.7830 74.00 2941.00 6964.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ CH3+O = CH2O+H 8.430E+13 0.000 0.00 !GRI CH3+OH(+M) = CH3OH(+M) 6.300E+13 0.000 0.00 !GRI LOW / 2.700E+38 -6.300 3100.00 / TROE/ 0.2105 83.5 5398.00 8370.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ CH3+OH = CH2+H2O 5.600E+07 1.600 5420.00 !GRI CH3+OH = CH2*+H2O 2.501E+13 0.000 0.00 !GRI CH3+O2 = O+CH3O 3.083E+13 0.000 28800.00 !GRI CH3+O2 = OH+CH2O 3.600E+10 0.000 8940.00 !GRI CH3+HO2 = CH4+O2 1.000E+12 0.000 0.00 !GRI CH3+HO2 = CH3O+OH 1.340E+13 0.000 0.00 !GRI CH3+H2O2 = CH4+HO2 2.450E+04 2.470 5180.00 !GRI CH3+C = C2H2+H 5.000E+13 0.000 0.00 !GRI CH3+CH = C2H3+H 3.000E+13 0.000 0.00 !GRI CH3+HCO = CH4+CO 8.480E+12 0.000 0.00 !GRI CH3+CH2O = CH4+HCO 3.320E+03 2.810 5860.00 !GRI CH3+CH2 = C2H4+H 4.000E+13 0.000 0.00 !GRI CH3+CH2* = C2H4+H 1.200E+13 0.000 -570.00 !GRI CH3+CH3(+M) = C2H6(+M) 2.120E+16 -0.970 620.00 !GRI LOW / 1.770E+50 -9.670 6220.00 / TROE/ 0.5325 151.0 1038.00 4970.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ CH3+CH3 = H+C2H5 4.990E+12 0.100 10600.00 !GRI CH3+HCCO = C2H4+CO 5.00E+13 0.0 0.0 !Estimated CH3+C2H = C3H3+H 2.41E+13 0.0 0.0 !86TSA/HAM ! ! Reactions of CH3O ! CH3O+H(+M) = CH3OH(+M) 5.000E+13 0.000 0.00 !GRI LOW / 8.600E+28 -4.000 3025.00 / TROE/ 0.8902 144.0 2838.00 45569.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ CH3O+H = CH2OH+H 3.400E+06 1.600 0.00 !GRI CH3O+H = CH2O+H2 2.000E+13 0.000 0.00 !GRI CH3O+H = CH3+OH 3.200E+13 0.000 0.00 !GRI CH3O+H = CH2*+H2O 1.600E+13 0.000 0.00 !GRI CH3O+O = CH2O+OH 1.000E+13 0.000 0.00 !GRI CH3O+OH = CH2O+H2O 5.000E+12 0.000 0.00 !GRI CH3O+O2 = CH2O+HO2 4.280E-13 7.600 -3530.00 !GRI ! ! Reactions of CH2OH ! CH2OH+H(+M) = CH3OH(+M) 1.800E+13 0.000 0.00 !GRI LOW / 3.000E+31 -4.800 3300.00 / TROE/ 0.7679 338.00 1812.0 5081.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ CH2OH+H = CH2O+H2 2.000E+13 0.000 0.00 !GRI CH2OH+H = CH3+OH 1.200E+13 0.000 0.00 !GRI CH2OH+H = CH2*+H2O 6.000E+12 0.000 0.00 !GRI CH2OH+O = CH2O+OH 1.000E+13 0.000 0.00 !GRI CH2OH+OH = CH2O+H2O 5.000E+12 0.000 0.00 !GRI CH2OH+O2 = CH2O+HO2 1.800E+13 0.000 900.00 !GRI ! ! Reactions of CH4 ! CH4+H = CH3+H2 6.600E+08 1.620 10840.00 !GRI CH4+O = CH3+OH 1.020E+09 1.500 8600.00 !GRI CH4+OH = CH3+H2O 1.000E+08 1.600 3120.00 !GRI CH4+CH = C2H4+H 6.000E+13 0.000 0.00 !GRI CH4+CH2 = CH3+CH3 2.460E+06 2.000 8270.00 !GRI CH4+CH2* = CH3+CH3 1.600E+13 0.000 -570.00 !GRI CH4+C2H = C2H2+CH3 1.810E+12 0.0 500.0 !86TSA/HAM ! ! Reactions of CH3OH ! CH3OH+H = CH2OH+H2 1.700E+07 2.100 4870.00 !GRI CH3OH+H = CH3O+H2 4.200E+06 2.100 4870.00 !GRI CH3OH+O = CH2OH+OH 3.880E+05 2.500 3100.00 !GRI CH3OH+O = CH3O+OH 1.300E+05 2.500 5000.00 !GRI CH3OH+OH = CH2OH+H2O 1.440E+06 2.000 -840.00 !GRI CH3OH+OH = CH3O+H2O 6.300E+06 2.000 1500.00 !GRI CH3OH+CH3 = CH2OH+CH4 3.000E+07 1.500 9940.00 !GRI CH3OH+CH3 = CH3O+CH4 1.000E+07 1.500 9940.00 !GRI ! ! Reactions of C2H ! C2H+H(+M) = C2H2(+M) 1.000E+17 -1.000 0.00 !GRI LOW / 3.750E+33 -4.800 1900.00 / TROE/ 0.6464 132.00 1315.00 5566.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ C2H+O = CH+CO 5.000E+13 0.000 0.00 !GRI C2H+OH = H+HCCO 2.000E+13 0.000 0.00 !GRI C2H+O2 = HCO+CO 5.000E+13 0.000 1500.00 !GRI C2H+H2 = H+C2H2 4.900E+05 2.500 560.00 !GRI ! ! Reactions of C2O ! C2O+H = CH+CO 5.000E+13 0.000 0.00 !92MIL/MEL C2O+O = CO+CO 5.000E+13 0.000 0.00 !92MIL/MEL C2O+OH = CO+CO+H 2.000E+13 0.000 0.00 !92MIL/MEL C2O+O2 = CO+CO+O 2.000E+13 0.000 0.00 !92MIL/MEL ! ! Reactions of HCCO ! HCCO+H = CH2*+CO 1.000E+14 0.000 0.00 !GRI HCCO+O = H+CO+CO 1.000E+14 0.000 0.00 !GRI HCCO+O2 = OH+2CO 1.600E+12 0.000 854.00 !GRI HCCO+CH = C2H2+CO 5.000E+13 0.000 0.00 !GRI HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.00 !GRI HCCO+HCCO = C2H2+CO+CO 1.000E+13 0.000 0.00 !GRI HCCO+OH = C2O+H2O 3.000E+13 0.000 0.00 !92MIL/MEL ! ! Reactions of C2H2 ! C2H2 (+M) = H2CC (+M) 8.000E+14 -0.520 50750.00 !99LAS/WAN LOW / 2.450E+15 -0.640 49700.00 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/C2H2/2.5/ C2H4/2.5/ AR/0.7/ HE/0.7/ C2H3 (+M) = C2H2+H (+M) 3.860E+08 1.620 37048.2 !96KNY/SLA LOW / 2.565E+27 -3.400 35798.72 / TROE/ 1.9816 5383.7 4.2932 -0.0795 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H2/3.00/ C2H4/3.00/ HE/0.7/ C2H2+O = C2H+OH 4.600E+19 -1.410 28950.00 !GRI C2H2+O = CH2+CO 4.080E+06 2.000 1900.00 !GRI (0.2 branching ratio) C2H2+O = HCCO + H 1.632E+07 2.000 1900.00 !GRI (0.8 branching ratio) C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.00 !GRI C2H2+OH = HCCOH+H 5.040E+05 2.300 13500.00 !GRI C2H2+OH = C2H+H2O 3.370E+07 2.000 14000.00 !GRI C2H2+OH = CH3+CO 4.830E-04 4.000 -2000.00 !GRI C2H2+HCO = C2H3+CO 1.000E+07 2.000 6000.00 !Estimated C2H2+CH2 = C3H3+H 1.200E+13 0.000 6620.00 !88BOH/TEM; 86FRA/BHA C2H2+CH2* = C3H3+H 2.000E+13 0.000 0.00 !97WAN/FRE C2H2+C2H = C4H2+H 9.600E+13 0.000 0.00 !91SHI/MIC, 92KOS/FUK, 93FAR/MOR C2H2+C2H (+M) = nC4H3 (+M) 8.300E+10 0.899 -363.00 !92WAN LOW /1.240E+31 -4.718 1871.00 / TROE /1.0 100. 5613. 13387. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/2.5/ C2H4/2.5/ AR/0.7/ HE/0.7/ C2H2+C2H (+M) = iC4H3 (+M) 8.300E+10 0.899 -363.00 !92WAN LOW /1.240E+31 -4.718 1871.00 / TROE /1.0 100. 5613. 13387. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/2.5/ C2H4/2.5/ AR/0.7/ HE/0.7/ C2H2+HCCO = C3H3+CO 1.00E+11 0.000 3000.00 !89MIL/BOW; 83HOM/WEL ! !C2H2+CH3 = pC3H4+H 4.50E+06 1.86 11600.0 !99DAV/LAW RRKM 0.1 atm C2H2+CH3 = pC3H4+H 2.56E+09 1.10 13644.0 !99DAV/LAW RRKM 1 atm !C2H2+CH3 = pC3H4+H 2.07E+10 0.85 14415.0 !99DAV/LAW RRKM 2 atm !C2H2+CH3 = pC3H4+H 2.51E+11 0.56 15453.0 !99DAV/LAW RRKM 5 atm !C2H2+CH3 = pC3H4+H 1.10E+12 0.39 16200.0 !99DAV/LAW RRKM 10 atm !C2H2+CH3 = pC3H4+H 2.10E+12 0.37 18100.0 !99DAV/LAW RRKM 100 atm ! !C2H2+CH3 = aC3H4+H 2.40E+09 0.91 20700.0 !99DAV/LAW RRKM 0.1 atm C2H2+CH3 = aC3H4+H 5.14E+09 0.86 22153.0 !99DAV/LAW RRKM 1 atm !C2H2+CH3 = aC3H4+H 1.33E+10 0.75 22811.0 !99DAV/LAW RRKM 2 atm !C2H2+CH3 = aC3H4+H 9.20E+10 0.54 23950.0 !99DAV/LAW RRKM 5 atm !C2H2+CH3 = aC3H4+H 5.10E+11 0.35 25000.0 !99DAV/LAW RRKM 10 atm !C2H2+CH3 = aC3H4+H 7.30E+12 0.11 28500.0 !99DAV/LAW RRKM 100 atm ! !C2H2+CH3 = CH3CCH2 6.80E+20 -4.16 18000.0 !99DAV/LAW RRKM 0.1 atm C2H2+CH3 = CH3CCH2 4.99E+22 -4.39 18850.0 !99DAV/LAW RRKM 1 atm !C2H2+CH3 = CH3CCH2 6.00E+23 -4.60 19571.0 !99DAV/LAW RRKM 2 atm !C2H2+CH3 = CH3CCH2 7.31E+25 -5.06 21150.0 !99DAV/LAW RRKM 5 atm !C2H2+CH3 = CH3CCH2 9.30E+27 -5.55 22900.0 !99DAV/LAW RRKM 10 atm !C2H2+CH3 = CH3CCH2 3.80E+36 -7.58 31300.0 !99DAV/LAW RRKM 100 atm ! !C2H2+CH3 = CH3CHCH 1.40E+32 -7.14 10000.0 !99DAV/LAW RRKM 0.1 atm C2H2+CH3 = CH3CHCH 3.20E+35 -7.76 13300.0 !99DAV/LAW RRKM 1 atm !C2H2+CH3 = CH3CHCH 2.40E+38 -8.21 17100.0 !99DAV/LAW RRKM 10 atm !C2H2+CH3 = CH3CHCH 1.40E+39 -8.06 20200.0 !99DAV/LAW RRKM 100 atm ! !C2H2+CH3 = aC3H5 8.20E+53 -13.32 33200.0 !99DAV/LAW RRKM 0.1 atm C2H2+CH3 = aC3H5 2.68E+53 -12.82 35730.0 !99DAV/LAW RRKM 1 atm !C2H2+CH3 = aC3H5 3.64E+52 -12.46 36127.0 !99DAV/LAW RRKM 2 atm !C2H2+CH3 = aC3H5 1.04E+51 -11.89 36476.0 !99DAV/LAW RRKM 5 atm !C2H2+CH3 = aC3H5 4.40E+49 -11.40 36700.0 !99DAV/LAW RRKM 10 atm !C2H2+CH3 = aC3H5 3.80E+44 -9.63 37600.0 !99DAV/LAW RRKM 100 atm ! ! Reactions of Vinylidene ! H2CC+H = C2H2+H 1.000E+14 0.000 0.00 !Estimated H2CC+OH = CH2CO+H 2.000E+13 0.000 0.00 !Estimated H2CC+O2 = HCO+HCO 1.000E+13 0.000 0.00 !99LAS/WAN H2CC+C2H2 (+M) = C4H4 (+M) 3.500E+05 2.055 -2400.00 !99LAS/WAN LOW /1.400E+60 -12.599 7417.00 / TROE /0.980 56.0 580.0 4164.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/3.00/ C2H4/3.00/ AR/0.7/ HE/0.7/ H2CC+C2H4 = C4H6 1.00E+12 0.0 0.0 !Estimated ! ! Reactions of CH2CO/HCCOH ! CH2CO+H (+M) = CH2CHO (+M) 3.300E+14 -0.060 8500.00 !calculated RRKM LOW /3.800E+41 -7.640 11900.00 / TROE /0.337 1707. 3200. 4131. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/ HE/0.7/ CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.00 !GRI CH2CO+H = CH3+CO 1.500E+09 1.430 2690.00 !calculated RRKM CH2CO+O = HCCO+OH 1.000E+13 0.000 8000.00 !GRI CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.00 !GRI CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.00 !GRI HCCOH+H = CH2CO+H 1.000E+13 0.000 0.00 !GRI ! ! Reactions of C2H3 ! C2H3+H(+M) = C2H4(+M) 6.080E+12 0.270 280.00 !GRI1.2 LOW / 1.400E+30 -3.860 3320.00 / TROE/ 0.7820 207.50 2663.00 6095.00/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ C2H2/3.00/ C2H4/3.00/ HE/0.7/ C2H3+H = C2H2+H2 9.000E+13 0.000 0.00 !86TSA/HAM C2H3+H = H2CC+H2 6.000E+13 0.000 0.00 !Estimated C2H3+O = CH2CO+H 4.800E+13 0.000 0.00 !86TSA/HAM C2H3+O = CH3+CO 4.800E+13 0.000 0.00 !86TSA/HAM C2H3+OH = C2H2+H2O 3.011E+13 0.000 0.00 !86TSA/HAM C2H3+O2 = C2H2+HO2 1.340E+06 1.610 -383.40 !96MEB/DIA C2H3+O2 = CH2CHO+O 3.000E+11 0.290 11.00 !96MEB/DIA C2H3+O2 = HCO+CH2O 4.600E+16 -1.390 1010.00 !96MEB/DIA C2H3+HO2 = CH2CHO+OH 1.000E+13 0.000 0.00 !Estimated C2H3+H2O2 = C2H4+HO2 1.210E+10 0.000 -596.00 !86TSA/HAM C2H3+HCO = C2H4+CO 9.033E+13 0.000 0.00 !86TSA/HAM C2H3+HCO = C2H3CHO 1.800E+13 0.00 0.0 !86TSA/HAM C2H3+CH3 = C2H2+CH4 3.920E+11 0.000 0.00 !86TSA/HAM C2H3+CH3 (+M) = C3H6(+M) 2.500E+13 0.000 0.00 !86TSA/HAM LOW / 4.270E+58 -11.940 9769.80 / TROE / 0.175 1340.6 60000.0 10139.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/ HE/0.7/ C2H3+CH3 = aC3H5+H 1.500E+24 -2.830 18618.0 !86TSA/HAM ! !C2H3 + C2H2 = C4H4 + H 7.20E+13 -0.48 6100. ! 10 Torr RRKM WAN/FRE !C2H3 + C2H2 = C4H4 + H 5.00E+14 -0.71 6700. ! 20 Torr RRKM WAN/FRE !C2H3 + C2H2 = C4H4 + H 4.60E+16 -1.25 8400. ! 90 Torr RRKM WAN/FRE C2H3 + C2H2 = C4H4 + H 2.00E+18 -1.68 10600. ! 760 Torr RRKM WAN/FRE !C2H3 + C2H2 = C4H4 + H 4.90E+16 -1.13 11800. ! 7600 Torr RRKM WAN/FRE ! !C2H3 + C2H2 = nC4H5 1.10E+31 -7.14 5600. ! 10 Torr RRKM WAN/FRE !C2H3 + C2H2 = nC4H5 1.10E+32 -7.33 6200. ! 20 Torr RRKM WAN/FRE !C2H3 + C2H2 = nC4H5 2.40E+31 -6.95 5600. ! 90 Torr RRKM WAN/FRE C2H3 + C2H2 = nC4H5 9.30E+38 -8.76 12000. ! 760 Torr RRKM WAN/FRE !C2H3 + C2H2 = nC4H5 8.10E+37 -8.09 13400. ! 7600 Torr RRKM WAN/FRE ! !C2H3 + C2H2 = iC4H5 5.00E+34 -8.42 7900. ! 10 Torr RRKM WAN/FRE !C2H3 + C2H2 = iC4H5 2.10E+36 -8.78 9100. ! 20 Torr RRKM WAN/FRE !C2H3 + C2H2 = iC4H5 1.00E+37 -8.77 9800. ! 90 Torr RRKM WAN/FRE C2H3 + C2H2 = iC4H5 1.60E+46 -10.98 18600. ! 760 Torr RRKM WAN/FRE !C2H3 + C2H2 = iC4H5 5.10E+53 -12.64 28800. ! 7600 Torr RRKM WAN/FRE ! !C2H3 + C2H3 = C4H6 7.00E+57 -13.82 17629. ! RRKM 20 Torr WAN/FRE !C2H3 + C2H3 = C4H6 1.50E+52 -11.97 16056. ! RRKM 90 Torr WAN/FRE C2H3 + C2H3 = C4H6 1.50E+42 -8.84 12483. ! RRKM 760 Torr WAN/FRE ! !C2H3 + C2H3 = iC4H5 + H 1.50E+30 -4.95 12958. ! RRKM 20 Torr WAN/FRE !C2H3 + C2H3 = iC4H5 + H 7.20E+28 -4.49 14273. ! RRKM 90 Torr WAN/FRE C2H3 + C2H3 = iC4H5 + H 1.20E+22 -2.44 13654. ! RRKM 760 Torr WAN/FRE ! !C2H3 + C2H3 = nC4H5 + H 1.10E+24 -3.28 12395. ! RRKM 20 Torr WAN/FRE !C2H3 + C2H3 = nC4H5 + H 4.60E+24 -3.38 14650. ! RRKM 90 Torr WAN/FRE C2H3 + C2H3 = nC4H5 + H 2.40E+20 -2.04 15361. ! RRKM 760 Torr WAN/FRE ! C2H3+C2H3 = C2H2+C2H4 9.600E+11 0.00 0. !NIST DB ! ! Reactions of CH2CHO ! !CH2CHO = CH3+CO 2.340E+43 -10.099 45600.00 !RRKM 0.026 atm !CH2CHO = CH3+CO 7.200E+42 -9.521 47000.00 !RRKM 0.5 atm CH2CHO = CH3+CO 7.800E+41 -9.147 46900.00 !RRKM 1 atm !CH2CHO = CH3+CO 1.200E+37 -7.456 46100.00 !RRKM 10 atm ! CH2CHO+H (+M) = CH3CHO (+M) 1.000E+14 0.000 0.00 !Calculated RRKM LOW /5.200E+39 -7.297 4700.00 / TROE /0.55 8900. 4350. 7244. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ AR/0.7/ HE/0.7/ CH2CHO+H = CH3CO+H 5.000E+12 0.000 0.00 !Estimated CH2CHO+H = CH3+HCO 9.000E+13 0.000 0.00 !Estimated CH2CHO+H = CH2CO+H2 2.000E+13 0.000 4000.00 !82MIL/MIT CH2CHO+O = CH2CO+OH 2.000E+13 0.000 4000.00 !82MIL/MIT CH2CHO+OH = CH2CO+H2O 1.000E+13 0.000 2000.00 !82MIL/MIT CH2CHO+O2 = CH2CO+HO2 1.400E+11 0.000 0.00 !92BAU/COB CH2CHO+O2 = CH2O+CO+OH 1.800E+10 0.000 0.00 !92BAU/COB ! ! Reactions of CH3CO ! CH3+CO (+M) = CH3CO (+M) 4.850E+07 1.650 6150.00 !kinf, RRKM LOW /7.800E+30 -5.395 8600.00 / TROE /0.258 598. 21002. 1773. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ C2H2/3.00/ C2H4/3.00/ HE/0.7/ CH3CO+H (+M) = CH3CHO (+M) 9.600E+13 0.000 0.00 !86TSA/HAM LOW /3.850E+44 -8.569 5500.00 / TROE /1.0000 2900. 2900. 5132. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ C2H2/3.00/ C2H4/3.00/ AR/0.7/ HE/0.7/ CH3CO+H = CH3+HCO 9.600E+13 0.000 0.00 !86TSA/HAM CH3CO+O = CH2CO+OH 3.900E+13 0.000 0.00 !92BAU/COB CH3CO+O = CH3+CO2 1.500E+14 0.000 0.00 !86TSA/HAM; 92BAU/COB CH3CO+OH = CH2CO+H2O 1.200E+13 0.000 0.00 !86TSA/HAM CH3CO+OH = CH3+CO+OH 3.000E+13 0.000 0.00 !86TSA/HAM CH3CO+HO2 = CH3+CO2+OH 3.000E+13 0.000 0.00 !86TSA/HAM CH3CO+H2O2 = CH3CHO+HO2 1.800E+11 0.000 8226.00 !86TSA/HAM ! ! Reactions of CH3CHO ! CH3 + HCO (+M) = CH3CHO (+M) 1.800E+13 0.000 0.00 ! TS1, RRKM LOW / 2.200E+48 -9.588 5100.00 / TROE / 0.6173 13.076 2078. 5093. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ C2H2/3.00/ C2H4/3.00/ AR/0.7/ HE/0.7/ CH3CHO+H = CH3CO+H2 4.100E+09 1.160 2400.00 !92BAU/COB CH3CHO+H = CH4+HCO 5.000E+10 0.0 00.00 !67LAM/CHR CH3CHO+O = CH3CO+OH 5.800E+12 0.000 1800.00 !92BAU/COB CH3CHO+OH = CH3CO+H2O 2.350E+10 0.730 -1110.00 !92BAU/COB CH3CHO+CH3 = CH3CO+CH4 2.000E-06 5.600 2460.00 !92BAU/COB CH3CHO+HCO = CO+HCO+CH4 8.000E+12 0.000 10400.00 !NIST DB CH3CHO+O2 = CH3CO+HO2 3.000E+13 0.000 39100.00 !92BAU/COB ! ! Reactions of CH2OCH2 (ethylene oxide) ! CH2OCH2 = CH3+HCO 3.630E+13 0.000 57200.00 !83LIF/BEN CH2OCH2 = CH3CHO 7.260E+13 0.000 57200.00 !83LIF/BEN CH2OCH2 = CH4+CO 1.210E+13 0.000 57200.00 !83LIF/BEN CH2OCH2+H = CH2OCH+H2 2.000E+13 0.000 8300.00 !83LIF/BEN CH2OCH2+H = C2H3+H2O 5.000E+09 0.000 5000.00 !83LIF/BEN CH2OCH2+H = C2H4+OH 9.510E+10 0.000 5000.00 !83LIF/BEN CH2OCH2+O = CH2OCH+OH 1.910E+12 0.000 5250.00 !78BOG/HAN CH2OCH2+OH = CH2OCH+H2O 1.780E+13 0.000 3610.00 !84BOL/KEE CH2OCH2+CH3 = CH2OCH+CH4 1.070E+12 0.000 11830.00 !84BOL/KEE ! ! Reactions of CH2OCH ! CH2OCH+M = CH3+CO+M 3.160E+14 0.000 12000.00 !84BOL/KEE CH2OCH+M = CH2CHO+M 5.000E+09 0.000 0.00 !96WUR/McG CH2OCH+M = CH2CO+H+M 3.000E+13 0.000 8000.00 !83LIF/BEN ! ! Reactions of C2H4 ! C2H4(+M) = H2+H2CC(+M) 8.000E+12 0.440 88770.00 !GRI### LOW / 7.000E+50 -9.310 99860.00 / TROE / 0.7345 180.0 1035.00 5417.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ !C2H4(+M)=H2+H2CC(+M) 3.90E+15 0 87060 !F=2 Gorin 50% ! LOW /3.71E+16 0 67816./ !F=2 RDH12 ! TROE/ 1 500 5.00E+04 5000/ ! Lindemann ! AR/.7/ CO/1.5/ CO2/2./ H2O/6./ ! CH4/2./ CH2O/2.5/ C2H6/3./ CH3OH/3./ !generic efficiencies C2H4+H(+M) = C2H5(+M) 1.37E+09 1.463 1355. !F=2 MK04, corrected from initial USC Mech II LOW /2.90E+39 -6.642 5769./ ! MK04 TROE/1.569 -9147 299 152.4/ H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ C2H4+H = C2H3+H2 5.070E+07 1.900 12950.00 !96KNY/BEN C2H4+O = C2H3+OH 1.510E+07 1.900 3740.00 !87MAH/MAR C2H4+O = CH3+HCO 1.920E+07 1.830 220.00 !87MAH/MAR C2H4+O = CH2+CH2O 3.840E+05 1.830 220.00 !87MAH/MAR C2H4+OH = C2H3+H2O 3.600E+06 2.000 2500.00 !88LIU/MUL1 C2H4+HCO = C2H5+CO 1.000E+07 2.000 8000.00 !Estimated C2H4+CH = aC3H4+H 3.000E+13 0.000 0.00 !Estimated C2H4+CH = pC3H4+H 3.000E+13 0.000 0.00 !Estimated C2H4+CH2 = aC3H5+H 2.000E+13 0.000 6000.00 !Estimated C2H4+CH2* = H2CC+CH4 5.000E+13 0.000 0.00 !Estimated C2H4+CH2* = aC3H5+H 5.000E+13 0.000 0.00 !Estimated C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.00 !GRI C2H4+CH3 = nC3H7 3.300E+11 0.00 7700.0 !KP C2H4+C2H = C4H4+H 1.200E+13 0.000 0.00 !86TSA/HAM C2H4+O2 = C2H3+HO2 4.220E+13 0.000 60800.00 !86TSA/HAM ! !C2H4+C2H3 = C4H7 1.21E+05 2.33 3680.0 !97WAN/FRE RRKM kinf !C2H4+C2H3 = C4H7 1.23E+35 -7.76 9930.0 !97WAN/FRE RRKM 0.1 atm C2H4+C2H3 = C4H7 7.93E+38 -8.47 14220.0 !97WAN/FRE RRKM 1 atm !C2H4+C2H3 = C4H7 2.99E+36 -7.40 15480.0 !97WAN/FRE RRKM 10 atm ! C2H4+HO2 = CH2OCH2+OH 2.820E+12 0.000 17100.00 !92BAU/COB ! ! Reactions of C2H5 ! C2H5+H(+M) = C2H6(+M) 5.210E+17 -0.990 1580.00 !GRI LOW / 1.990E+41 -7.080 6685.00 / TROE / 0.8422 125.0 2219.00 6882.0 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ C2H5+H = C2H4+H2 2.000E+12 0.000 0.00 !GRI C2H5+O = CH3+CH2O 1.604E+13 0.000 0.00 !86TSA/HAM C2H5+O = CH3CHO+H 8.020E+13 0.000 0.00 !86TSA/HAM C2H5+O2 = C2H4+HO2 2.000E+10 0.000 0.00 !90BOZ/DEA C2H5+HO2 = C2H6+O2 3.000E+11 0.000 0.00 !86TSA/HAM C2H5+HO2 = C2H4+H2O2 3.000E+11 0.000 0.00 !86TSA/HAM C2H5+HO2 = CH3+CH2O+OH 2.400E+13 0.000 0.00 !86TSA/HAM C2H5+H2O2 = C2H6+HO2 8.700E+09 0.000 974.00 !86TSA/HAM C2H5+CH3(+M) = C3H8(+M) 4.90E+14 -0.50 0.0 !88TSA LOW / 6.80E+61 -13.42 6000.0 / TROE / 1.000 1000.0 1433.9 5328.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ C2H5+C2H3(+M) = C4H81(+M) 1.50E+13 0.00 0.0 !86TSA/HAM LOW / 1.55E+56 -11.79 8984.5 / TROE / 0.198 2277.9 60000.0 5723.2 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ !C2H5+C2H3 = aC3H5+CH3 8.00E+25 -3.46 11775.0 !86TSA/HAM RRKM 0.1 atm C2H5+C2H3 = aC3H5+CH3 3.90E+32 -5.22 19747.0 !86TSA/HAM RRKM 1 atm !C2H5+C2H3 = aC3H5+CH3 3.90E+29 -4.24 22311.0 !86TSA/HAM RRKM 10 atm ! ! Reactions of C2H6 ! C2H6+H = C2H5+H2 1.15E+08 1.900 7530.00 !GRI C2H6+O = C2H5+OH 8.98E+07 1.920 5690.00 !GRI C2H6+OH = C2H5+H2O 3.54E+06 2.120 870.00 !GRI C2H6+CH2* = C2H5+CH3 4.00E+13 0.000 -550.00 !GRI C2H6+CH3 = C2H5+CH4 6.14E+06 1.740 10450.00 !GRI ! ! ! Reactions of C3H2 ! !C2H2 + CH = C3H2 + H 3.00E+13 0.0 0. !C3H2 + O = C2H2 + CO 6.80E+13 0.0 0. !C3H2 + OH = HCO + C2H2 6.80E+13 0.0 0. !C3H2 + O2 = HCCO + H + CO 2.00E+12 0.0 1000. !C3H2 + CH = C4H2 + H 5.00E+13 0.0 0. !C3H2 + CH2 = nC4H3 + H 5.00E+13 0.0 0. !C3H2 + CH3 = C4H4 + H 5.00E+12 0.0 0. !C3H2 + HCCO = nC4H3 + CO 1.00E+13 0.0 0. !C3H2 + H = C3H3 1.00E+13 0.0 0. !C3H3 + H = C3H2 + H2 5.00E+13 0.0 1000. !C3H3 + OH = C3H2 + H2O 2.00E+13 0.0 0. !C4H2 + O = C3H2 + CO 2.70E+13 0.0 1720. !C6H3 + O2 => CO + C3H2 + HCCO 5.00E+11 0.0 0. ! Reactions of C3H3 ! C3H3+H = pC3H4 1.50E+13 0.0 0.0 !Estimated C3H3+H = aC3H4 2.50E+12 0.0 0.0 !Estimated C3H3+O = CH2O+C2H 2.00E+13 0.0 0.0 !89MIL/BOW C3H3+O2 = CH2CO+HCO 3.00E+10 0.0 2868.0 !88SLA/GUT C3H3+HO2 = OH+CO+C2H3 8.00E+11 0.0 0.0 !Estimated C3H3+HO2 = aC3H4+O2 3.00E+11 0.0 0.0 !99DAV/LAW C3H3+HO2 = pC3H4+O2 2.50E+12 0.0 0.0 !99DAV/LAW C3H3+HCO = aC3H4+CO 2.50E+13 0.0 0.0 !Estimated C3H3+HCO = pC3H4+CO 2.50E+13 0.0 0.0 !Estimated C3H3+HCCO = C4H4+CO 2.50E+13 0.0 0.0 !Estimated C3H3+CH = iC4H3+H 5.00E+13 0.0 0.0 !Estimated C3H3+CH2 = C4H4+H 5.00E+13 0.0 0.0 !92MIL/MEL C3H3+CH3 (+M) = C4H612 (+M) 1.50E+12 0.0 0.0 !97WAN/FRE LOW /2.60E+57 -11.94 9770.0 / TROE /0.175 1340.6 60000.0 9769.8 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/ HE/0.7/ C3H3+C2H2 = C5H5 6.870E+55 -12.5 42025.0 !99MOS/LIN C3H3+C3H3 => C6H5+H 5.000E+12 0.0 0.0 !97WAN/FRE C3H3+C3H3 => C6H6 2.000E+12 0.0 0.0 !97WAN/FRE C3H3+C4H4 = C6H5CH2 6.53E+5 1.28 -4611.0 !97JON/BAC C3H3+C4H6 = C6H5CH3+H 6.53E+5 1.28 -4611.0 != C3H3+C4H4 ! ! Reactions of aC3H4 ! aC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !99DAV/LAW ! !aC3H4+H = CH3CHCH 1.10E+30 -6.52 15200.0 !99DAV/LAW RRKM 0.1 atm aC3H4+H = CH3CHCH 5.40E+29 -6.09 16300.0 !99DAV/LAW RRKM 1 atm !aC3H4+H = CH3CHCH 2.60E+31 -6.23 18700.0 !99DAV/LAW RRKM 10 atm !aC3H4+H = CH3CHCH 3.20E+31 -5.88 21500.0 !99DAV/LAW RRKM 100 atm ! !aC3H4+H = CH3CCH2 9.20E+38 -8.65 7000.0 !99DAV/LAW RRKM 0.1 atm aC3H4+H = CH3CCH2 9.46E+42 -9.43 11190.0 !99DAV/LAW RRKM 1 atm !aC3H4+H = CH3CCH2 8.47E+43 -9.59 12462.0 !99DAV/LAW RRKM 2 atm !aC3H4+H = CH3CCH2 6.98E+44 -9.70 14032.0 !99DAV/LAW RRKM 5 atm !aC3H4+H = CH3CCH2 1.50E+45 -9.69 15100.0 !99DAV/LAW RRKM 10 atm !aC3H4+H = CH3CCH2 1.80E+43 -8.78 16800.0 !99DAV/LAW RRKM 100 atm ! !aC3H4+H = aC3H5 9.60E+61 -14.67 26000.0 !99DAV/LAW RRKM 0.1 atm aC3H4+H = aC3H5 1.52E+59 -13.54 26949.0 !99DAV/LAW RRKM 1 atm !aC3H4+H = aC3H5 3.78E+57 -12.98 26785.0 !99DAV/LAW RRKM 2 atm !aC3H4+H = aC3H5 7.34E+54 -12.09 26187.0 !99DAV/LAW RRKM 5 atm !aC3H4+H = aC3H5 2.40E+52 -11.30 25400.0 !99DAV/LAW RRKM 10 atm !aC3H4+H = aC3H5 6.90E+41 -8.06 21300.0 !99DAV/LAW RRKM 100 atm ! aC3H4+O = C2H4+CO 2.00E+07 1.8 1000.0 !98DAV/LAW aC3H4+OH = C3H3+H2O 5.30E+06 2.0 2000.0 !97WAN/FRE aC3H4+CH3 = C3H3+CH4 1.30E+12 0.00 7700.0 !87WU/KER !aC3H4+CH3 = iC4H7 2.00E+11 0.00 7500.0 ! PW P aC3H4+CH3 = iC4H7 4.95E+46 -10.415 22655. !2.37E+11 0.00 4968.0 !Kun updated From Tsang 1973 A*1.5 aC3H4+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 !97WAN/FRE ! ! Reactions of pC3H4 ! !pC3H4 = cC3H4 1.73E+12 0.31 60015.0 !99DAV/LAW RRKM kinf !pC3H4 = cC3H4 3.40E+46 -10.97 68900.0 !99DAV/LAW RRKM 0.1 atm !pC3H4 = cC3H4 2.84E+45 -10.45 69284.0 !99DAV/LAW RRKM 0.4 atm pC3H4 = cC3H4 1.20E+44 -9.92 69250.0 !99DAV/LAW RRKM 1 atm !pC3H4 = cC3H4 5.47E+42 -9.43 69089.0 !99DAV/LAW RRKM 2 atm !pC3H4 = cC3H4 3.92E+40 -8.69 68706.0 !99DAV/LAW RRKM 5 atm !pC3H4 = cC3H4 5.30E+38 -8.06 68300.0 !99DAV/LAW RRKM 10 atm !pC3H4 = cC3H4 2.80E+31 -5.69 66400.0 !99DAV/LAW RRKM 100 atm ! !pC3H4 = aC3H4 6.40E+61 -14.59 88200.0 !99DAV/LAW RRKM 0.1 atm !pC3H4 = aC3H4 5.81E+62 -14.63 91211.0 !99DAV/LAW RRKM 0.4 atm pC3H4 = aC3H4 5.15E+60 -13.93 91117.0 !99DAV/LAW RRKM 1 atm !pC3H4 = aC3H4 7.64E+59 -13.59 91817.0 !99DAV/LAW RRKM 2 atm !pC3H4 = aC3H4 3.12E+58 -13.07 92680.0 !99DAV/LAW RRKM 5 atm !pC3H4 = aC3H4 1.90E+57 -12.62 93300.0 !99DAV/LAW RRKM 10 atm !pC3H4 = aC3H4 1.40E+52 -10.86 95400.0 !99DAV/LAW RRKM 100 atm ! !pC3H4+H = aC3H4+H 2.30E+15 -0.26 7600.0 !99DAV/LAW RRKM 0.1 atm pC3H4+H = aC3H4+H 6.27E+17 -0.91 10079.0 !99DAV/LAW RRKM 1 atm !pC3H4+H = aC3H4+H 1.50E+18 -1.00 10756.0 !99DAV/LAW RRKM 2 atm !pC3H4+H = aC3H4+H 1.93E+18 -1.01 11523.0 !99DAV/LAW RRKM 5 atm !pC3H4+H = aC3H4+H 3.10E+22 -2.18 14800.0 !99DAV/LAW RRKM 10 atm !pC3H4+H = aC3H4+H 6.40E+27 -3.58 21200.0 !99DAV/LAW RRKM 100 atm ! !pC3H4+H = CH3CCH2 4.60E+44 -10.21 10200.0 !99DAV/LAW RRKM 0.1 atm pC3H4+H = CH3CCH2 1.66E+47 -10.58 13690.0 !99DAV/LAW RRKM 1 atm !pC3H4+H = CH3CCH2 5.04E+47 -10.61 14707.0 !99DAV/LAW RRKM 2 atm !pC3H4+H = CH3CCH2 9.62E+47 -10.55 15910.0 !99DAV/LAW RRKM 5 atm !pC3H4+H = CH3CCH2 7.00E+47 -10.40 16600.0 !99DAV/LAW RRKM 10 atm !pC3H4+H = CH3CCH2 3.20E+44 -9.11 17400.0 !99DAV/LAW RRKM 100 atm ! !pC3H4+H = CH3CHCH 1.00E+25 -5.00 1800.0 !99DAV/LAW RRKM 0.1 atm pC3H4+H = CH3CHCH 5.50E+28 -5.74 4300.0 !99DAV/LAW RRKM 1 atm !pC3H4+H = CH3CHCH 1.00E+34 -6.88 8900.0 !99DAV/LAW RRKM 10 atm !pC3H4+H = CH3CHCH 9.70E+37 -7.63 13800.0 !99DAV/LAW RRKM 100 atm ! !pC3H4+H = aC3H5 1.10E+60 -14.56 28100.0 !99DAV/LAW RRKM 0.1 atm pC3H4+H = aC3H5 4.91E+60 -14.37 31644.0 !99DAV/LAW RRKM 1 atm !pC3H4+H = aC3H5 3.04E+60 -14.19 32642.0 !99DAV/LAW RRKM 2 atm !pC3H4+H = aC3H5 9.02E+59 -13.89 33953.0 !99DAV/LAW RRKM 5 atm !pC3H4+H = aC3H5 2.20E+59 -13.61 34900.0 !99DAV/LAW RRKM 10 atm !pC3H4+H = aC3H5 1.60E+55 -12.07 37500.0 !99DAV/LAW RRKM 100 atm ! pC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !97WAN/FRE pC3H4+C3H3 = aC3H4+C3H3 6.14E+06 1.74 10450. !Estimated pC3H4+O = HCCO+CH3 0.73E+13 0.0 2250.0 !96ADU/BLU# pC3H4+O = C2H4+CO 1.00E+13 0.0 2250.0 !96ADU/BLU# pC3H4+OH = C3H3+H2O 1.00E+06 2.0 100.0 !98DAV/LAW pC3H4+C2H = C2H2+C3H3 1.00E+13 0.0 0.0 !Estimated pC3H4+CH3 = C3H3+CH4 1.80E+12 0.0 7700.0 !87WU/KER ! ! Reactions of cC3H4 ! !cC3H4 = aC3H4 1.98E+12 0.56 42240.0 !99DAV/LAW RRKM kinf !cC3H4 = aC3H4 2.30E+39 -8.81 47800.0 !99DAV/LAW RRKM 0.1 atm !cC3H4 = aC3H4 7.59E+40 -9.07 48831.0 !99DAV/LAW RRKM 0.4 atm cC3H4 = aC3H4 4.89E+41 -9.17 49594.0 !99DAV/LAW RRKM 1 atm !cC3H4 = aC3H4 8.81E+41 -9.15 50073.0 !99DAV/LAW RRKM 2 atm !cC3H4 = aC3H4 4.33E+41 -8.93 50475.0 !99DAV/LAW RRKM 5 atm !cC3H4 = aC3H4 7.20E+40 -8.60 50600.0 !99DAV/LAW RRKM 10 atm !cC3H4 = aC3H4 1.60E+35 -6.64 49500.0 !99DAV/LAW RRKM 100 atm ! ! Reactions of allyl ! aC3H5+H(+M) = C3H6(+M) 2.00E+14 0.00 0.0 !91TSA LOW / 1.33E+60 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ ! aC3H5+H = aC3H4+H2 1.80E+13 0.00 0.0 !91TSA aC3H5+O = C2H3CHO+H 6.00E+13 0.00 0.0 !91TSA ! !aC3H5+OH = C2H3CHO+H+H 5.30E+37 -6.71 29306.0 !91TSA RRKM 0.1 atm aC3H5+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 !91TSA RRKM 1 atm !aC3H5+OH = C2H3CHO+H+H 1.60E+20 -1.56 26330.0 !91TSA RRKM 10 atm ! aC3H5+OH = aC3H4+H2O 6.00E+12 0.00 0.0 !91TSA ! aC3H5+O2 = aC3H4+HO2 4.99E+15 -1.40 22428.0 !93BOZ/DEA RRKM 1 atm !aC3H5+O2 = aC3H4+HO2 2.18E+21 -2.85 30755.0 !93BOZ/DEA RRKM 10 atm ! aC3H5+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 !93BOZ/DEA RRKM 1 atm !aC3H5+O2 = CH3CO+CH2O 7.14E+15 -1.21 21046.0 !93BOZ/DEA RRKM 10 atm ! aC3H5+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 !93BOZ/DEA RRKM 1 atm !aC3H5+O2 = C2H3CHO+OH 2.47E+13 -0.45 23017.0 !93BOZ/DEA RRKM 10 atm ! aC3H5+HO2 = C3H6+O2 2.66E+12 0.00 0.0 !92BAU/COB aC3H5+HO2 = OH+C2H3+CH2O 6.60E+12 0.00 0.0 !92BAU/COB aC3H5+HCO = C3H6+CO 6.00E+13 0.00 0.0 !91TSA ! aC3H5+CH3(+M) = C4H81(+M) 1.00E+14 -0.32 -262.3 !91TSA LOW / 3.91E+60 -12.81 6250.0 / TROE / 0.104 1606.0 60000.0 6118.4 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ aC3H5+CH3 = aC3H4+CH4 3.00E+12 -0.32 -131.0 !91TSA ! !aC3H5 = CH3CCH2 3.90E+59 -15.42 75400.0 !99DAV/LAW RRKM 0.1 atm aC3H5 = CH3CCH2 7.06E+56 -14.08 75868.0 !99DAV/LAW RRKM 1 atm !aC3H5 = CH3CCH2 4.80E+55 -13.59 75949.0 !99DAV/LAW RRKM 2 atm !aC3H5 = CH3CCH2 4.86E+53 -12.81 75883.0 !99DAV/LAW RRKM 5 atm !aC3H5 = CH3CCH2 6.40E+51 -12.12 75700.0 !99DAV/LAW RRKM 10 atm !aC3H5 = CH3CCH2 2.80E+43 -9.27 74000.0 !99DAV/LAW RRKM 100 atm ! !aC3H5 = CH3CHCH 1.30E+55 -14.53 73800.0 !99DAV/LAW RRKM 0.1 atm aC3H5 = CH3CHCH 5.00E+51 -13.02 73300.0 !99DAV/LAW RRKM 1 atm !aC3H5 = CH3CHCH 9.70E+48 -11.73 73700.0 !99DAV/LAW RRKM 10 atm !aC3H5 = CH3CHCH 4.86E+44 -9.84 73400.0 !99DAV/LAW RRKM 100 atm ! !aC3H5+C2H2 = C5H6+H 3.97E+14 0.00 0 24892.0 !91TSA aC3H5+C2H2 = lC5H7 8.38E+30 -6.242 12824.0 !90DEAN ! ! Reactions of CH3CCH2 ! !CH3CCH2 = CH3CHCH 1.60E+44 -12.16 52200.0 !99DAV/LAW RRKM 0.1 atm CH3CCH2 = CH3CHCH 1.50E+48 -12.71 53900.0 !99DAV/LAW RRKM 1 atm !CH3CCH2 = CH3CHCH 5.10E+52 -13.37 57200.0 !99DAV/LAW RRKM 10 atm !CH3CCH2 = CH3CHCH 5.80E+51 -12.43 59200.0 !99DAV/LAW RRKM 100 atm ! CH3CCH2+H = pC3H4+H2 3.34E+12 0.00 0.0 !99DAV/LAW CH3CCH2+O = CH3+CH2CO 6.00E+13 0.00 0.0 !Estimated CH3CCH2+OH = CH3+CH2CO+H 5.00E+12 0.00 0.0 !Estimated CH3CCH2+O2 = CH3CO+CH2O 1.00E+11 0.00 0.0 !99DAV/LAW CH3CCH2+HO2 = CH3+CH2CO+OH 2.00E+13 0.00 0.0 !Estimated CH3CCH2+HCO = C3H6+CO 9.00E+13 0.00 0.0 !Estimated CH3CCH2+CH3 = pC3H4+CH4 1.00E+11 0.00 0.0 !99DAV/LAW CH3CCH2+CH3 = iC4H8 2.00E+13 0.00 0.0 ! PW P ! ! Reactions of CH3CHCH ! CH3CHCH+H = pC3H4+H2 3.34E+12 0.00 0.0 ! = CH3CCH2+H CH3CHCH+O = C2H4+HCO 6.00E+13 0.00 0.0 !Estimated CH3CHCH+OH = C2H4+HCO+H 5.00E+12 0.00 0.0 !Estimated CH3CHCH+O2 = CH3CHO+HCO 1.00E+11 0.00 0.0 != CH3CCH2+O2 CH3CHCH+HO2 = C2H4+HCO+OH 2.00E+13 0.00 0.0 != CH3CCH2+HO2 CH3CHCH+HCO = C3H6+CO 9.00E+13 0.00 0.0 != CH3CCH2+HCO CH3CHCH+CH3 = pC3H4+CH4 1.00E+11 0.00 0.0 != CH3CCH2+CH3 ! ! Reactions of C3H6 ! C3H6+H(+M) = nC3H7(+M) 1.33E+13 0.00 3260.7 !91TSA LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ C3H6+H(+M) = iC3H7(+M) 1.33E+13 0.00 1559.8 !91TSA LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ ! !C3H6+H = C2H4+CH3 8.80E+16 -1.05 6461.0 !91TSA RRKM 0.1 atm C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 !91TSA RRKM 1 atm !C3H6+H = C2H4+CH3 3.30E+24 -3.04 15610.0 !91TSA RRKM 10 atm !C3H6+H = C2H4+CH3 2.50E+18 -1.312 8084.1 !Kun from propene paper ! !C3H6+H = aC3H5+H2 1.73E+05 2.50 2490.0 !91TSA C3H6+H = aC3H5+H2 1.92E+06 2.309 4674 !Kun_HHC, JPC 2009 C3H6+H = CH3CCH2+H2 4.00E+05 2.50 9790.0 !91TSA C3H6+H = CH3CHCH+H2 8.04E+05 2.50 12283.0 !91TSA C3H6+O = CH2CO+CH3+H 0.80E+08 1.65 327.0 !91TSA C3H6+O = C2H3CHO+H+H 0.40E+08 1.65 327.0 !91TSA C3H6+O = C2H5+HCO 3.50E+07 1.65 -972.0 !91TSA C3H6+O = aC3H5+OH 1.80E+11 0.70 5880.0 !91TSA C3H6+O = CH3CCH2+OH 6.00E+10 0.70 7630.0 !91TSA C3H6+O = CH3CHCH+OH 1.21E+11 0.70 8960.0 !91TSA C3H6+OH = aC3H5+H2O 3.10E+06 2.00 -298.0 !91TSA C3H6+OH = CH3CCH2+H2O 1.10E+06 2.00 1450.0 !91TSA C3H6+OH = CH3CHCH+H2O 2.14E+06 2.00 2778.0 !91TSA C3H6+HO2 = aC3H5+H2O2 9.60E+03 2.60 13910.0 !91TSA !C3H6+CH3 = aC3H5+CH4 2.20E+00 3.50 5675.0 !91TSA C3H6+CH3 = aC3H5+CH4 4.54E+01 3.268 7152.0 !Kun, CBS-QB3 03.2014 C3H6+CH3 = CH3CCH2+CH4 8.40E-01 3.50 11660.0 !91TSA C3H6+CH3 = CH3CHCH+CH4 1.35E+00 3.50 12848.0 !91TSA C3H6+C2H3 = C4H6+CH3 7.23E+11 0.0 5000.0 !91TSA C3H6+HO2 = CH3CHOCH2+OH 1.09E+12 0.00 14200.00 !85BAL/HIS ! ! Reactions of C2H3CHO ! C2H3CHO+H = C2H4+HCO 1.08E+11 0.454 5820.00 != C2H4+H C2H3CHO+O = C2H3+OH+CO 3.00E+13 0.00 3540.00 != CH2O+O C2H3CHO+O = CH2O+CH2CO 1.90E+07 1.80 220.00 != C2H4+O C2H3CHO+OH = C2H3+H2O+CO 3.43E+09 1.18 -447.00 != CH2O+OH C2H3CHO+CH3 = CH2CHCO+CH4 2.00E+13 0.000 11000.00 !Estimated C2H3CHO+C2H3 = C4H6+HCO 2.80E+21 -2.440 14720.00 != C2H4+C2H3 ! ! Reactions of CH2CHCO ! CH2CHCO = C2H3+CO 1.00E+14 0.000 27000.00 !Estimated CH2CHCO+H = C2H3CHO 1.00E+14 0.000 00.00 !Estimated ! ! Reactions of CH3CHOCH2 ! CH3CHOCH2 = CH3CH2CHO 1.840E+14 0.000 58500.00 !77FLO CH3CHOCH2 = C2H5+HCO 2.450E+13 0.000 58500.00 !94LIF/TAM CH3CHOCH2 = CH3+CH2CHO 2.450E+13 0.000 58800.00 !94LIF/TAM CH3CHOCH2 = CH3COCH3 1.010E+14 0.000 59900.00 !77FLO CH3CHOCH2 = CH3+CH3CO 4.540E+13 0.000 59900.00 !94LIF/TAM ! ! Reactions of iC3H7 ! iC3H7+H(+M) = C3H8(+M) 2.40E+13 0.00 0.0 !88TSA LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ !iC3H7+H = CH3+C2H5 5.90E+23 -2.81 10009.0 !88TSA RRKM 0.1 atm iC3H7+H = CH3+C2H5 1.40E+28 -3.94 15916.0 !88TSA RRKM 1 atm !iC3H7+H = CH3+C2H5 4.00E+24 -2.83 17542.0 !88TSA RRKM 10 atm ! iC3H7+H = C3H6+H2 3.20E+12 0.00 0.0 !88TSA iC3H7+O = CH3CHO+CH3 9.60E+13 0.00 0.0 !88TSA iC3H7+OH = C3H6+H2O 2.40E+13 0.00 0.0 !88TSA iC3H7+O2 = C3H6+HO2 1.30E+11 0.00 0.0 !88TSA iC3H7+HO2 = CH3CHO+CH3+OH 2.40E+13 0.00 0.0 !88TSA iC3H7+HCO = C3H8+CO 1.20E+14 0.00 0.0 !88TSA iC3H7+CH3 = CH4 + C3H6 2.20E+14 -0.68 0.0 !88TSA ! ! Reactions of nC3H7 ! nC3H7+H(+M) = C3H8(+M) 3.60E+13 0.00 0.0 !88TSA LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ !nC3H7+H = C2H5+CH3 3.40E+18 -1.33 5386.0 !88TSA RRKM 0.1 atm nC3H7+H = C2H5+CH3 3.70E+24 -2.92 12505.0 !88TSA RRKM 1 atm !nC3H7+H = C2H5+CH3 3.10E+27 -3.59 19059.0 !88TSA RRKM 10 atm ! nC3H7+H = C3H6+H2 1.80E+12 0.00 0.0 !88TSA nC3H7+O = C2H5+CH2O 9.60E+13 0.00 0.0 !88TSA nC3H7+OH = C3H6+H2O 2.40E+13 0.00 0.0 !88TSA nC3H7+O2 = C3H6+HO2 9.00E+10 0.00 0.0 !88TSA nC3H7+HO2 = C2H5+OH+CH2O 2.40E+13 0.00 0.0 !88TSA nC3H7+HCO = C3H8+CO 6.00E+13 0.00 0.0 !88TSA nC3H7+CH3 = CH4+C3H6 1.10E+13 0.00 0.0 !88TSA ! ! Reactions of C3H8 ! C3H8+H = H2+nC3H7 1.30E+06 2.54 6756.0 !88TSA C3H8+H = H2+iC3H7 1.30E+06 2.40 4471.0 !88TSA C3H8+O = nC3H7+OH 1.90E+05 2.68 3716.0 !88TSA C3H8+O = iC3H7+OH 4.76E+04 2.71 2106.0 !88TSA C3H8+OH = nC3H7+H2O 1.40E+03 2.66 527.0 !88TSA C3H8+OH = iC3H7+H2O 2.70E+04 2.39 393.0 !88TSA C3H8+O2 = nC3H7+HO2 4.00E+13 0.00 50930.0 !88TSA C3H8+O2 = iC3H7+HO2 4.00E+13 0.00 47590.0 !88TSA C3H8+HO2 = nC3H7+H2O2 4.76E+04 2.55 16490.0 !88TSA C3H8+HO2 = iC3H7+H2O2 9.64E+03 2.60 13910.0 !88TSA C3H8+CH3 = CH4+nC3H7 9.03E-01 3.65 7153.0 !88TSA C3H8+CH3 = CH4+iC3H7 1.51E+00 3.46 5480.0 !88TSA ! ! Reactions of C4H2 ! !C4H2 + H = nC4H3 1.70E+49 -11.67 12804.0 ! 20 Torr RRKM WAN/FRE !C4H2 + H = nC4H3 3.30E+50 -11.80 15010.0 ! 90 Torr RRKM WAN/FRE C4H2 + H = nC4H3 1.10E+42 -8.72 15300.0 ! 760 Torr RRKM WAN/FRE ! !C4H2 + H = iC4H3 4.30E+45 -10.15 13250.0 ! 20 Torr RRKM WAN/FRE !C4H2 + H = iC4H3 2.60E+46 -10.15 15500.0 ! 90 Torr RRKM WAN/FRE C4H2 + H = iC4H3 1.10E+30 -4.92 10800.0 ! 760 Torr RRKM WAN/FRE ! C4H2+OH = H2C4O+H 6.60E+12 0.0 -410. !84PER C4H2+C2H = C6H2+H 9.60E+13 0.0 0. != C2H2 + C2H ! !C4H2 + C2H = C6H3 1.10E+30 -6.30 2790.0 ! 20 Torr RRKM WAN/FRE !C4H2 + C2H = C6H3 1.30E+30 -6.12 2510.0 ! 90 Torr RRKM WAN/FRE C4H2 + C2H = C6H3 4.50E+37 -7.68 7100.0 ! 760 Torr RRKM WAN/FRE ! ! Reactions of H2C4O ! H2C4O+H = C2H2+HCCO 5.00E+13 0.0 3000. !92MIL/MEL H2C4O+OH = CH2CO+HCCO 1.00E+07 2.0 2000. !92MIL/MEL ! ! Reactions of nC4H3 ! !nC4H3 = iC4H3 3.70E+61 -15.81 54890.0 ! 20 Torr RRKM WAN/FRE !nC4H3 = iC4H3 1.00E+51 -12.45 51000.0 ! 90 Torr RRKM WAN/FRE nC4H3 = iC4H3 4.10E+43 -9.49 53000.0 ! 760 Torr RRKM WAN/FRE ! !nC4H3 + H = iC4H3 + H 2.40E+11 0.79 2410.0 ! 20 Torr RRKM WAN/FRE !nC4H3 + H = iC4H3 + H 9.20E+11 0.63 2990.0 ! 90 Torr RRKM WAN/FRE nC4H3 + H = iC4H3 + H 2.50E+20 -1.67 10800.0 ! 760 Torr RRKM WAN/FRE ! !nC4H3 + H = C2H2 + H2CC 1.60E+19 -1.60 2220.0 ! 20 Torr RRKM WAN/FRE !nC4H3 + H = C2H2 + H2CC 1.30E+20 -1.85 2960.0 ! 90 Torr RRKM WAN/FRE nC4H3 + H = C2H2 + H2CC 6.30E+25 -3.34 10014.0 ! 760 Torr RRKM WAN/FRE ! !nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 20 Torr RRKM WAN/FRE !nC4H3 + H = C4H4 1.10E+42 -9.65 7000.0 ! 90 Torr RRKM WAN/FRE nC4H3 + H = C4H4 2.00E+47 -10.26 13070.0 ! 760 Torr RRKM WAN/FRE ! nC4H3+H = C4H2+H2 3.00E+13 0.00 0. != 0.5*C2H3+H nC4H3+OH = C4H2+H2O 2.00E+12 0.00 0. != 0.5*C2H3+OH ! !nC4H3 + C2H2 = l-C6H4 + H 1.40E+15 -0.81 10000. ! 10 Torr RRKM WAN/FRE !nC4H3 + C2H2 = l-C6H4 + H 3.70E+16 -1.21 11100. ! 20 Torr RRKM WAN/FRE !nC4H3 + C2H2 = l-C6H4 + H 1.80E+19 -1.95 13200. ! 90 Torr RRKM WAN/FRE nC4H3 + C2H2 = l-C6H4 + H 2.50E+14 -0.56 10600. ! 760 Torr RRKM WAN/FRE !nC4H3 + C2H2 = l-C6H4 + H 1.20E+17 -1.28 13700. ! 7600 Torr RRKM WAN/FRE ! !nC4H3 + C2H2 = C6H5 1.40E+67 -17.42 23000. ! 10 Torr RRKM WAN/FRE !nC4H3 + C2H2 = C6H5 2.30E+68 -17.65 24400. ! 20 Torr RRKM WAN/FRE !nC4H3 + C2H2 = C6H5 9.80E+68 -17.58 26500. ! 90 Torr RRKM WAN/FRE nC4H3 + C2H2 = C6H5 9.60E+70 -17.77 31300. ! 760 Torr RRKM WAN/FRE !nC4H3 + C2H2 = C6H5 1.90E+63 -15.25 30600. ! 7600 Torr RRKM WAN/FRE ! !nC4H3 + C2H2 = o-C6H4 + H 9.20E+33 -6.57 15900. ! 10 Torr RRKM WAN/FRE !nC4H3 + C2H2 = o-C6H4 + H 1.90E+36 -7.21 17900. ! 20 Torr RRKM WAN/FRE !nC4H3 + C2H2 = o-C6H4 + H 3.50E+41 -8.63 23000. ! 90 Torr RRKM WAN/FRE nC4H3 + C2H2 = o-C6H4 + H 6.90E+46 -10.01 30100. ! 760 Torr RRKM WAN/FRE !nC4H3 + C2H2 = o-C6H4 + H 3.10E+49 -10.59 37700. ! 7600 Torr RRKM WAN/FRE ! ! Reactions of iC4H3 ! !iC4H3 + H = C2H2 + H2CC 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM WAN/FRE !iC4H3 + H = C2H2 + H2CC 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM WAN/FRE iC4H3 + H = C2H2 + H2CC 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM WAN/FRE ! !iC4H3 + H = C4H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM WAN/FRE !iC4H3 + H = C4H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM WAN/FRE iC4H3 + H = C4H4 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM WAN/FRE ! iC4H3+H = C4H2+H2 6.00E+13 0.00 0. != C2H3+H iC4H3+OH = C4H2+H2O 4.00E+12 0.00 0. != C2H3+OH iC4H3+O2 = HCCO+CH2CO 7.86E+16 -1.80 0. !89SLA/BER ! ! Reactions of C4H4 ! ! !C4H4 + H = nC4H5 1.20E+51 -12.57 12300. ! 10 Torr RRKM WAN/FRE !C4H4 + H = nC4H5 4.20E+50 -12.34 12500. ! 20 Torr RRKM WAN/FRE !C4H4 + H = nC4H5 1.10E+50 -11.94 13400. ! 90 Torr RRKM WAN/FRE C4H4 + H = nC4H5 1.30E+51 -11.92 16500. ! 760 Torr RRKM WAN/FRE !C4H4 + H = nC4H5 6.20E+45 -10.08 15800. ! 7600 Torr RRKM WAN/FRE ! !C4H4 + H = iC4H5 6.10E+53 -13.19 14200. ! 10 Torr RRKM WAN/FRE !C4H4 + H = iC4H5 9.60E+52 -12.85 14300. ! 20 Torr RRKM WAN/FRE !C4H4 + H = iC4H5 2.10E+52 -12.44 15500. ! 90 Torr RRKM WAN/FRE C4H4 + H = iC4H5 4.90E+51 -11.92 17700. ! 760 Torr RRKM WAN/FRE !C4H4 + H = iC4H5 1.50E+48 -10.58 18800. ! 7600 Torr RRKM WAN/FRE ! C4H4+H = nC4H3+H2 6.65E+05 2.53 12240. !97WAN/FRE C4H4+H = iC4H3+H2 3.33E+05 2.53 9240. !97WAN/FRE C4H4+OH = nC4H3+H2O 3.10E+07 2.0 3430. !97WAN/FRE C4H4+OH = iC4H3+H2O 1.55E+07 2.0 430. !97WAN/FRE C4H4+O = C3H3+HCO 6.00E+08 1.45 -860. != C4H6+O C4H4+C2H = l-C6H4+H 1.20E+13 0.0 0. != C2H+C2H4 ! ! Reactions of nC4H5 ! !nC4H5 = iC4H5 2.40E+60 -16.08 47500. ! 10 Torr RRKM WAN/FRE !nC4H5 = iC4H5 1.30E+62 -16.38 49600. ! 20 Torr RRKM WAN/FRE !nC4H5 = iC4H5 4.90E+66 -17.26 55400. ! 90 Torr RRKM WAN/FRE nC4H5 = iC4H5 1.50E+67 -16.89 59100. ! 760 Torr RRKM WAN/FRE !nC4H5 = iC4H5 2.00E+60 -14.46 58600. ! 7600 Torr RRKM WAN/FRE ! !nC4H5 + H = iC4H5 + H 1.00E+36 -6.26 17486. ! RRKM 20 Torr WAN/FRE !nC4H5 + H = iC4H5 + H 1.00E+34 -5.61 18476. ! RRKM 90 Torr WAN/FRE nC4H5 + H = iC4H5 + H 3.10E+26 -3.35 17423. ! RRKM 760 Torr WAN/FRE ! nC4H5+H = C4H4+H2 1.50E+13 0.00 0. !97WAN/FRE nC4H5+OH = C4H4+H2O 2.00E+12 0.00 0. !97WAN/FRE nC4H5+HCO = C4H6+CO 5.00E+12 0.0 0. !97WAN/FRE nC4H5+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. !97WAN/FRE nC4H5+H2O2 = C4H6+HO2 1.21E+10 0.0 -596. !97WAN/FRE nC4H5+HO2 = C4H6+O2 6.00E+11 0.0 0. !Estimated nC4H5+O2 = CH2CHCHCHO+O 3.00E+11 0.29 11. != C2H3+O2=>CH2CHO+O nC4H5+O2 = HCO+C2H3CHO 9.20E+16 -1.39 1010. != C2H3+O2=>HCO+CH2O ! !nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 10 Torr RRKM WAN/FRE !nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 20 Torr RRKM WAN/FRE !nC4H5 + C2H2 = C6H6 + H 2.10E+15 -1.07 4800. ! 90 Torr RRKM WAN/FRE nC4H5 + C2H2 = C6H6 + H 1.60E+16 -1.33 5400. ! 760 Torr RRKM WAN/FRE !nC4H5 + C2H2 = C6H6 + H 1.60E+18 -1.88 7400. ! 7600 Torr RRKM WAN/FRE ! nC4H5+C2H3 = C6H6+H2 1.84E-13 7.07 -3611. !89WES/DEA !nC4H5+C4H4 =C6H5C2H3+H 3.16E+11 0.0 600. !84COL/BIT ! ! Reactions of iC4H5 ! iC4H5+H = C4H4+H2 3.0E+13 0.00 0. !97WAN/FRE iC4H5+H = C3H3+CH3 2.00E+13 0.0 2000. !Estimated iC4H5+OH = C4H4+H2O 4.0E+12 0.00 0. !97WAN/FRE iC4H5+HCO = C4H6+CO 5.00E+12 0.0 0. !97WAN/FRE iC4H5+HO2 = C4H6+O2 6.000E+11 0.00 0. !Estimated iC4H5+HO2 = C2H3+CH2CO+OH 6.60E+12 0.0 0. !97WAN/FRE iC4H5+H2O2 = C4H6+HO2 1.21E+10 0.000 -596. !97WAN/FRE iC4H5+O2 = CH2CO+CH2CHO 2.16E+10 0.00 2500. != C4H5-2+O2 !iC4H5+C4H4 =C6H5C2H3+H 5.000E+14 0.0 25000. !Estimated ! ! Reactions of C4H5-2 ! C4H5-2 = iC4H5 1.5E+67 -16.89 59100. != nC4H5=>iC4H5 iC4H5+H = C4H5-2+H 3.1E+26 -3.35 17423. != nC4H5+H=>iC4H5+H C4H5-2+HO2 = OH+C2H2+CH3CO 8.00E+11 0.0 0. !Estimated C4H5-2+O2 = CH3CO+CH2CO 2.16E+10 0.00 2500. !92SLA/BEN C4H5-2+C2H2 = C6H6+H 5.00E+14 0.00 25000. !Estimated C4H5-2+C2H4 = C5H6+CH3 5.00E+14 0.000 25000. !Estimated ! ! Reactions of 1,3-C4H6 ! !C4H6 = iC4H5 + H 8.20E+51 -10.92 118409. ! RRKM 20 Torr WAN/FRE !C4H6 = iC4H5 + H 3.30E+45 -8.95 115934. ! RRKM 90 Torr WAN/FRE C4H6 = iC4H5 + H 5.70E+36 -6.27 112353. ! RRKM 760 Torr WAN/FRE ! !C4H6 = nC4H5 + H 3.50E+61 -13.87 129677. ! RRKM 20 Torr WAN/FRE !C4H6 = nC4H5 + H 8.50E+54 -11.78 127472. ! RRKM 90 Torr WAN/FRE C4H6 = nC4H5 + H 5.30E+44 -8.62 123608. ! RRKM 760 Torr WAN/FRE ! C4H6 = C4H4+H2 2.50E+15 0.0 94700. !96HID/HIG C4H6+H = nC4H5+H2 1.33E+06 2.53 12240. != C2H4+H C4H6+H = iC4H5+H2 6.65E+05 2.53 9240. !Estimated ! !C2H4 + C2H3 = C4H6 + H 7.40E+14 -0.66 8420.0 ! 20 Torr RRKM WAN/FRE !C2H4 + C2H3 = C4H6 + H 1.90E+17 -1.32 10600.0 ! 90 Torr RRKM WAN/FRE C4H6+H = C2H4+C2H3 1.46E+30 -4.34 21647. !97WAN/FRE 1 atm !C4H6+H = C2H4+C2H3 5.45E+30 -4.51 21877. !97WAN/FRE 10 atm ! C4H6+H = pC3H4+CH3 2.00E+12 0.0 7000. !Estimated C4H6+H = aC3H4+CH3 2.00E+12 0.0 7000. !Estimated C4H6+O = nC4H5+OH 0.75E+07 1.90 3740. != C2h4+O C4H6+O = iC4H5+OH 0.75E+07 1.90 3740. != C2h4+O C4H6+O = CH3CHCHCO+H 1.5E+08 1.45 -860. !93ADU/FON# C4H6+O = CH2CHCHCHO+H 4.5E+08 1.45 -860. !93ADU/FON# C4H6+OH = nC4H5+H2O 6.20E+06 2.0 3430. !88LIU/MUL C4H6+OH = iC4H5+H2O 3.10E+06 2.0 430. !Estimated C4H6+HO2 = C4H6O25+OH 1.20E+12 0.0 14000. !Estimated C4H6+HO2 = C2H3CHOCH2+OH 4.80E+12 0.0 14000. !Estimated C4H6+CH3 = nC4H5+CH4 2.00E+14 0.0 22800. !96HID/HIG C4H6+CH3 = iC4H5+CH4 1.00E+14 0.0 19800. !96HID/HIG C4H6+C2H3 = nC4H5+C2H4 5.00E+13 0.0 22800. !96HID/HIG C4H6+C2H3 = iC4H5+C2H4 2.50E+13 0.0 19800. !96HID/HIG C4H6+C3H3 = nC4H5+aC3H4 1.00E+13 0.0 22500. !96HID/HIG C4H6+C3H3 = iC4H5+aC3H4 0.50E+13 0.0 19500. !96HID/HIG C4H6+aC3H5 = nC4H5+C3H6 1.00E+13 0.0 22500. !Estimated C4H6+aC3H5 = iC4H5+C3H6 0.50E+13 0.0 19500. !Estimated C4H6+C2H3 = C6H6+H2+H 5.62E+11 0.0 3240. !95LEU/LIN ! ! Reactions of 1,2-C4H6 ! C4H612 = iC4H5+H 4.20E+15 0.0 92600. !95LEU/LIN C4H612+H = C4H6+H 2.00E+13 0.0 4000. !Estimated C4H612+H = iC4H5+H2 1.70E+05 2.5 2490. != C3H6+H C4H612+H = aC3H4+CH3 2.00E+13 0.0 2000. !97WAN/FRE C4H612+H = pC3H4+CH3 2.00E+13 0.0 2000. !97WAN/FRE C4H612+CH3 = iC4H5+CH4 7.00E+13 0.0 18500. !88KER/SIN C4H612+O = CH2CO+C2H4 1.20E+08 1.65 327. != C3H6+O C4H612+O = iC4H5+OH 1.80E+11 0.70 5880. != C3H6+O C4H612+OH = iC4H5+H2O 3.10E+06 2.00 -298. != C3H6+OH C4H612 = C4H6 3.00E+13 0.0 65000. !96HID/HIG ! ! Reactions of C4H6-2 ! C4H6-2 = C4H6 3.00E+13 0.000 65000. !96HID/HIG C4H6-2 = C4H612 3.00E+13 0.000 67000. !96HID/HIG C4H6-2+H = C4H612+H 2.00E+13 0.0 4000. !Estimated C4H6-2+H = C4H5-2+H2 3.40E+05 2.5 2490. != C3H6+H C4H6-2+H = CH3+pC3H4 2.60E+5 2.500 1000. !96HID/HIG C4H6-2 = H+C4H5-2 5.00E+15 0.000 87300. !96HID/HIG C4H6-2+CH3 = C4H5-2+CH4 1.40E+14 0.0 18500. !Estimated ! ! Reactions of C4H6O isomers ! C2H3CHOCH2 = C4H6O23 2.00E+14 0.0 50600. !76CRA/LUT C4H6O23 = CH3CHCHCHO 1.95E+13 0.0 49400. !89LIF/BID C4H6O23 = C2H4+CH2CO 5.75E+15 0.0 69300. !89LIF/BID C4H6O23 = C2H2+CH2OCH2 1.00E+16 0.0 75800. !89LIF/BID C4H6O25 = C4H4O+H2 5.30E+12 0.0 48500. !86LIF/BID1 ! ! Reactions of C4H4O ! C4H4O = CO+pC3H4 1.78E+15 0.0 77500. !86LIF/BID2 C4H4O = C2H2+CH2CO 5.01E+14 0.0 77500. !86LIF/BID2 ! ! Reactions of CH3CHCHCHO ! CH3CHCHCHO = C3H6+CO 3.90E+14 0.0 69000. != HCCCHO=>C2H2+CO CH3CHCHCHO+H = CH2CHCHCHO+H2 1.70E+5 2.5 2490. != C3H6+H=>aC3H5+H2 CH3CHCHCHO+H = CH3CHCHCO+H2 1.00E+5 2.5 2490. !Estimated CH3CHCHCHO+H = CH3+C2H3CHO 4.00E+21 -2.390 11180. != C3H6+H=>C2H4+CH3 CH3CHCHCHO+H = C3H6+HCO 4.00E+21 -2.390 11180. != C3H6+H=>C2H4+CH3 CH3CHCHCHO+CH3 = CH2CHCHCHO+CH4 2.10E+00 3.50 5675. != C3H6+CH3=>aC3H5+CH4 CH3CHCHCHO+CH3 = CH3CHCHCO+CH4 1.10E+00 3.50 5675. !Estimated CH3CHCHCHO+C2H3 = CH2CHCHCHO+C2H4 2.21E+00 3.50 4682. !=C3H6+C2H3=>aC3H5+C2H4 CH3CHCHCHO+C2H3 = CH3CHCHCO+C2H4 1.11E+00 3.50 4682. !Estimated ! ! Reactions of CH3CHCHCO ! CH3CHCHCO = CH3CHCH+CO 1.00E+14 0.0 30000. !Estimated CH3CHCHCO+H = CH3CHCHCHO 1.00E+14 0.0 00. !Estimated ! ! Reactions of CH2CHCHCHO ! CH2CHCHCHO = aC3H5+CO 1.00E+14 0.0 25000. !Estimated CH2CHCHCHO+H = CH3CHCHCHO 1.00E+14 0.0 00. !Estimated ! ! Reactions of C4H7 ! C4H7 = C4H6+H 2.48E+53 -12.30 52000.0 !97WAN/FRE !C4H7 = C4H6+H 1.85E+48 -10.50 51770.0 !97WAN/FRE 10 atm ! C4H7+H(+M) = C4H81(+M) 3.60E+13 0.00 0.0 != nC3H7+H LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ C4H7+H = CH3+aC3H5 2.00E+21 -2.00 11000.0 !Estimated C4H7+H = C4H6+H2 1.80E+12 0.00 0.0 != nC3H7+H C4H7+O2 = C4H6+HO2 1.00E+11 0.00 0.0 !Estimated C4H7+HO2 = CH2O+OH+aC3H5 2.40E+13 0.00 0.0 != nC3H7+HO2 C4H7+HCO = C4H81+CO 6.00E+13 0.00 0.0 != nC3H7+HCO C4H7+CH3 = C4H6+CH4 1.10E+13 0.00 0.0 != nC3H7+CH3 ! ! Reaction of iC4H7 2-methylpropen-3-yl ! !iC4H7+H(+M) = iC4H8(+M) 2.00E+14 0.00 0.0 ! =(aC3H5+H) TS5 600cm-1 iC4H7+H(+M) = iC4H8(+M) 1.00E+14 0.00 0.0 ! =(aC3H5+H) TS5 600cm-1 / 2 LOW / 6.70E+59 -12.00 5967.8 / TROE / 0.020 1096.6 1096.6 6859.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ !iC4H7+H = CH3CCH2+CH3 1.10E+51 -9.98 37730.0 ! =(aC3H5+H) TS5 0.1 atm / 2 iC4H7+H = CH3CCH2+CH3 1.30E+45 -8.19 37890.0 ! =(aC3H5+H) TS5 1 atm /2 !iC4H7+H = CH3CCH2+CH3 1.70E+32 -4.46 33760.0 ! =(aC3H5+H) TS5 10 atm / 2 ! iC4H7+O = CH2O+CH3CCH2 9.00E+13 0.00 0.0 ! Estimated iC4H7+OH = CH2OH + CH3CCH2 2.00E+13 0.00 12000.0 ! Estimated iC4H7+HO2 = CH3CCH2+CH2O+OH 1.00E+13 0.00 0.0 ! Estimated iC4H7+O2 = CH2O+CH2CO+CH3 1.65E+14 -0.704 20711.0 ! Sum of aC3H5 + O2 iC4H7+O2 = C2H4+CH2CO+OH 1.65E+14 -0.704 20711.0 ! Sum of aC3H5 + O2 ! ! Reactions of 1-butene ! C4H81+H(+M) = pC4H9(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H) TS5 600 cm-1 LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ C4H81+H(+M) = sC4H9(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H) TS5 600 cm-1 LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ ! C4H81+H = C2H4+C2H5 1.60E+22 -2.39 11180.0 != C3H6+H C4H81+H = C3H6+CH3 3.20E+22 -2.39 11180.0 !Estimated C4H81+H = C4H7+H2 6.50E+05 2.54 6756.0 != (C3H8+H)/2 C4H81+O = nC3H7+HCO 3.30E+08 1.45 -402.0 !91KO/ADU C4H81+O = C4H7+OH 1.50E+13 0.00 5760.0 !91KO/ADU duplicate C4H81+O = C4H7+OH 2.60E+13 0.00 4470.0 !91KO/ADU duplicate C4H81+OH = C4H7+H2O 7.00E+02 2.66 527.0 !=(C3H8+OH) C4H81+O2 = C4H7+HO2 2.00E+13 0.00 50930.0 !=(C3H8+O2) C4H81+HO2 = C4H7+H2O2 1.00E+12 0.00 14340.0 !89WAL C4H81+CH3 = C4H7+CH4 4.50E-01 3.65 7153.0 !=(C3H8+CH3) ! ! Reactions of 2-butene ! C4H82+H(+M) = sC4H9(+M) 1.33E+13 0.00 1559.8 ! =(C3H6+H=iC3H7) TS5 600cm-1 LOW / 8.70E+42 -7.50 4721.8 / TROE / 1.000 1000.0 645.4 6844.3 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ C4H82+H = C4H7+H2 3.40E+05 2.50 2490.0 ! =(C3H6+H)*2 TS5 k(a) C4H82+O = C2H4+CH3CHO 2.40E+08 1.65 327.0 ! =(C3H6+O)*2 TS5 k(a+b) C4H82+OH = C4H7+H2O 6.20E+06 2.00 -298.0 ! =(C3H6+OH)*2 TS5 C4H82+O2 = C4H7+HO2 5.00E+13 0.00 53300.0 ! Estimated C4H82+HO2 = C4H7+H2O2 1.90E+04 2.60 13910.0 ! =(C3H6+HO2)*2 TS5 C4H82+CH3 = C4H7+CH4 4.40E+00 3.50 5675.0 ! =(C3H6+CH3)*2 TS5 k(c) ! ! Reactions of i-butene iC4H8+H(+M) = iC4H9(+M) 1.33E+13 0.00 3260.7 ! =(C3H6+H=nC3H7) TS5 600 cm-1 LOW / 6.26E+38 -6.66 7000.0 / TROE / 1.000 1000.0 1310.0 48097.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ !iC4H8+H = iC4H7+H2 8.00E+05 2.54 6760.0 ! =(iC4H10+H)* 6/9 *2/3 (#H x symmetry) iC4H8+H = iC4H7+H2 4.36E+06 2.3 4430 !HHC, JPC 2009 ! !iC4H8+H = C3H6+CH3 8.80E+16 -1.05 6461.0 ! =(iC4H8+H) TS5 0.1 atm !iC4H8+H = C3H6+CH3 8.00E+21 -2.39 11180.0 ! =(iC4H8+H) TS5 1 atm !iC4H8+H = C3H6+CH3 3.30E+24 -3.04 15610.0 ! =(iC4H8+H) TS5 10 atm ! !The isoC4H9 PES updated by Kun May 2016 !iC4H8+H <=> iC4H9 2.23E+52 -12.694 15379. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 18% err iC4H8+H <=> C3H6+CH3 6.16E+22 -2.538 11629. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 7% err !iC4H8+H <=> tC4H9 3.81E+52 -13.049 21986. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 31% err !iC4H9 <=> C3H6+CH3 1.65E+53 -12.528 40867. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 24% err iC4H9 <=> tC4H9 1.08E+69 -18.361 49970. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 32% err !iC4H9 <=> iC4H8+H 2.24E+51 -12.443 49666. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 26% err tC4H9 <=> C3H6+CH3 9.46E+54 -12.991 55931. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 40% err !tC4H9 <=> iC4H8+H 2.99E+45 -9.915 46448. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 38% err ! iC4H8+O = CH3+CH3+CH2CO 2.40E+08 1.65 327.0 ! =(C3H6+O) TS5 * 2 due to symmetry iC4H8+O = iC3H7+HCO 7.00E+07 1.65 -972.0 ! =(C3H6+O) TS5 k(c) * 2 due to symmetry iC4H8+O = iC4H7+OH 1.93E+05 2.50 3640.0 ! =(iC4H10+O)*2/3 TS4 * corrected w symmetry etc iC4H8+OH = iC4H7+H2O 1.00E+08 1.53 775.0 ! =(iC4H10+OH)*2/3 TS4 * corrected iC4H8+HO2 = iC4H7+H2O2 1.33E+04 2.55 15500.0 ! =(iC4H10+HO2)*2/3 TS4 * corrected iC4H8+HO2 = CH2O+C3H6+OH 2.18E+12 0.00 14200.00 ! =(C3H6+HO2) * 2 iC4H8+O2 = iC4H7+HO2 1.80E+13 0.00 50900.0 ! =(iC4H10+O2)*2/3 TS4 * corrected !iC4H8+CH3 = iC4H7+CH4 6.00E-01 3.65 7150.0 ! =(iC4H10+CH3)*2/3 TS4 * corrected iC4H8+CH3 = iC4H7+CH4 8.91E+01 3.218 7035.0 ! Kun 2014 CBS-QB3 ! ! Reactions of 1-butyl ! C2H4+C2H5 = pC4H9 1.50E+11 0.00 7300.0 ! KP, P pC4H9+H(+M) = C4H10(+M) 3.60E+13 0.00 0.0 ! =(nC3H7+H) TS3 600 cm-1 LOW / 3.01E+48 -9.32 5833.6 / TROE / 0.498 1314.0 1314.0 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ ! !pC4H9+H = C2H5+C2H5 3.40E+18 -1.33 5386.0 ! =(nC3H7+H) TS3 0.1 atm pC4H9+H = C2H5+C2H5 3.70E+24 -2.92 12505.0 ! =(nC3H7+H) TS3 1 atm !pC4H9+H = C2H5+C2H5 3.10E+27 -3.59 19059.0 ! =(nC3H7+H) TS3 10 atm ! pC4H9+H = C4H81+H2 1.80E+12 0.00 0.0 ! =(nC3H7+H) TS4 pC4H9+O = nC3H7+CH2O 9.60E+13 0.00 0.0 ! =(nC3H7+O) TS3 ka+kb pC4H9+OH = C4H81+H2O 2.40E+13 0.00 0.0 ! =(nC3H7+OH) TS3 pC4H9+O2 = C4H81+HO2 2.70E+11 0.00 0.0 ! BB75 pC4H9+HO2 = nC3H7+OH+CH2O 2.40E+13 0.00 0.0 ! =(nC3H7+HO2) TS3 ? pC4H9+HCO = C4H10+CO 9.00E+13 0.00 0.0 ! =(nC3H7+HCO) TS3 pC4H9+CH3 = C4H81+CH4 1.10E+13 0.00 0.0 ! =(nC3H7+CH3) TS3 ! ! Reactions of 2-butyl ! C3H6+CH3(+M) = sC4H9(+M) 1.70E+11 0.00 7403.6 ! TS5 600cm-1 LOW / 2.31E+28 -4.27 1831.0 / TROE / 0.565 60000.0 534.2 3007.2 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ sC4H9+H(+M) = C4H10(+M) 2.40E+13 0.00 0.0 ! =(iC3H7+H) TS3 600 cm-1 LOW / 1.70E+58 -12.08 11263.7 / TROE / 0.649 1213.1 1213.1 13369.7 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ !sC4H9+H = C2H5+C2H5 5.90E+23 -2.81 10009.0 ! =(iC3H7+H) TS3 0.1 atm sC4H9+H = C2H5+C2H5 1.40E+28 -3.94 15916.0 ! =(iC3H7+H) TS3 1 atm !sC4H9+H = C2H5+C2H5 4.00E+24 -2.83 17542.0 ! =(iC3H7+H) TS3 10 atm ! sC4H9+H = C4H81+H2 3.20E+12 0.00 0.0 ! =(iC3H7+H) TS3 sC4H9+H = C4H82+H2 2.10E+12 0.00 0.0 ! =(iC3H7+H)*2/3 TS3 sC4H9+O = CH3CHO+C2H5 9.60E+13 0.00 0.0 ! =(iC3H7+O) TS3 ka+kb sC4H9+OH = C4H81+H2O 2.40E+13 0.00 0.0 ! =(iC3H7+OH) TS3 sC4H9+OH = C4H82+H2O 1.60E+13 0.00 0.0 ! =(iC3H7+OH)*2/3 TS3 sC4H9+O2 = C4H81+HO2 5.10E+10 0.00 0.0 ! BB75 sC4H9+O2 = C4H82+HO2 1.20E+11 0.00 0.0 ! BB75 sC4H9+HO2 = CH3CHO+C2H5+OH 2.40E+13 0.00 0.0 ! =(iC3H7+HO2) TS3 ? sC4H9+HCO = C4H10+CO 1.20E+14 0.00 0.0 ! =(iC3H7+HCO) TS3 sC4H9+CH3 = CH4+C4H81 2.20E+14 -0.68 0.0 ! =(iC3H7+CH3) TS3 sC4H9+CH3 = CH4+C4H82 1.50E+14 -0.68 0.0 ! =(iC3H7+CH3)*2/3 TS3 ! ! Reactions of i-butyl ! C3H6+CH3(+M) = iC4H9(+M) 9.60E+10 0.00 8003.6 ! TS5 600cm-1 LOW / 1.30E+28 -4.27 2431.1 / TROE / 0.565 60000.0 534.2 3007.2 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ iC4H9+H(+M) = iC4H10(+M) 3.60E+13 0.00 0.0 ! TS4, 600cm-1 LOW / 3.27E+56 -11.74 6430.8 / TROE / 0.506 1266.6 1266.6 50000.0 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ ! !iC4H9+H = iC3H7+CH3 1.10E+32 -5.04 16760.0 ! TS4 eq 0.1 atm iC4H9+H = iC3H7+CH3 1.90E+35 -5.83 22470.0 ! TS4 eq 1 atm !iC4H9+H = iC3H7+CH3 1.35E+40 -7.02 31000.0 ! TS4 eq 10 atm ! iC4H9+H = iC4H8+H2 9.00E+11 0.00 0.0 ! TS4 iC4H9+O = iC3H7+CH2O 9.60E+13 0.00 0.0 ! TS4 iC4H9+OH = iC4H8+H2O 1.20E+13 0.00 0.0 ! TS4 iC4H9+O2 = iC4H8+HO2 2.40E+10 0.00 0.0 ! TS4 iC4H9+HO2 = iC3H7+CH2O+OH 2.41E+13 0.00 0.0 ! TS4 ? iC4H9+HCO = iC4H10+CO 3.60E+13 0.00 0.0 ! TS4 iC4H9+CH3 = iC4H8+CH4 6.00E+12 -0.32 0.0 ! TS4 ! ! Reactions of t-butyl ! tC4H9(+M) = iC4H8+H(+M) 8.30E+13 0.00 38150.4 ! TS4 600cm-1 LOW / 1.90E+41 -7.36 36631.7 / TROE / 0.293 649.0 60000.0 3425.9 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ tC4H9+H(+M) = iC4H10(+M) 2.40E+13 0.00 0.0 ! TS4, 600cm-1 LOW / 1.47E+61 -12.94 8000.0 / TROE / 0.000 1456.4 1000.0 10000.5 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ ! !tC4H9+H = iC3H7+CH3 2.80E+34 -5.69 20500.0 ! TS4 eq 0.1 atm tC4H9+H = iC3H7+CH3 2.60E+36 -6.12 25640.0 ! TS4 eq 1 atm !tC4H9+H = iC3H7+CH3 2.60E+36 -6.12 25640.0 ! TS4 eq 10 atm ! tC4H9+H = iC4H8+H2 5.42E+12 0.00 0.0 ! TS4 tC4H9+O = iC4H8+OH 1.80E+14 0.00 0.0 ! TS4 tC4H9+O = CH3COCH3+CH3 1.80E+14 0.00 0.0 ! TS4 tC4H9+OH = iC4H8+H2O 1.80E+13 0.00 0.0 ! TS4 tC4H9+O2 = iC4H8+HO2 4.80E+11 0.00 0.0 ! TS4 tC4H9+HO2 = CH3+CH3COCH3+OH 1.80E+13 0.00 0.0 ! TS4 tC4H9+HCO = iC4H10+CO 6.00E+13 0.00 0.0 ! TS4 tC4H9+CH3 = iC4H8+CH4 3.80E+15 -1.00 0.0 ! TS4 ! CH3COCH3+H = H2+CH2CO+CH3 1.30E+06 2.54 6756.0 ! =C3H8+H CH3COCH3+O = OH+CH2CO+CH3 1.90E+05 2.68 3716.0 ! =C3H8+O CH3COCH3+OH = H2O+CH2CO+CH3 3.20E+07 1.80 934.0 ! =C3H8+OH CH3+CH3CO = CH3COCH3 4.00E+15 -0.80 0.0 ! TS1 kinf ! ! Reactions of n-butane ! ! kinf : TS3 recommendation ! ko: scaled such that Pr(nC3H7+CH3) = Pr(C2H5+CH3) 500cm-1 ! Fc: assumed equal to Fc(C2H5+CH3) ! nC3H7+CH3(+M) = C4H10(+M) 1.93E+14 -0.32 0.0 ! LOW / 2.68E+61 -13.24 6000.0 / TROE / 1.000 1000.0 1433.9 5328.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ ! ! kinf: -0.5 T power = CH3+C2H5, kinf(300K) = TS1 recommendation ! ko: scaled such that Pr(C2H5+C2H5) = Pr(CH3+C2H5) at (T,P), 500 cm-1 ! Fc: assumed equal to Fc(CH3+C2H5) ! C2H5+C2H5(+M) = C4H10(+M) 1.88E+14 -0.50 0.0 ! LOW / 2.61E+61 -13.42 6000.0 / TROE / 1.000 1000.0 1433.9 5328.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ C4H10+H = pC4H9+H2 9.20E+05 2.54 6756.0 ! =(C3H8+H scaled to BBW at 753K) C4H10+H = sC4H9+H2 2.40E+06 2.40 4471.0 ! =(C3H8+H scaled to BBW at 753K) C4H10+O = pC4H9+OH 4.90E+06 2.40 5500.0 ! CW C4H10+O = sC4H9+OH 4.30E+05 2.60 2580.0 ! CW C4H10+OH = pC4H9+H2O 3.30E+07 1.80 954.0 ! C C4H10+OH = sC4H9+H2O 5.40E+06 2.00 -596.0 ! C C4H10+O2 = pC4H9+HO2 4.00E+13 0.00 50930.0 ! =(C3H8+O2) TS3 C4H10+O2 = sC4H9+HO2 8.00E+13 0.00 47590.0 ! =(C3H8+O2)*2 TS3 C4H10+HO2 = pC4H9+H2O2 4.76E+04 2.55 16490.0 ! =(C3H8+HO2) TS3 C4H10+HO2 = sC4H9+H2O2 1.90E+04 2.60 13910.0 ! =(C3H8+HO2)*2 TS3 C4H10+CH3 = pC4H9+CH4 9.03E-01 3.65 7153.0 ! =(C3H8+CH3) TS3 see notes C4H10+CH3 = sC4H9+CH4 3.00E+00 3.46 5480.0 ! =(C3H8+CH3)*2 TS3 see notes ! ! Reactions of i-butane ! iC3H7+CH3(+M) = iC4H10(+M) 1.40E+15 -0.68 0.0 ! TS4, 600cm-1 LOW / 4.16E+61 -13.33 3903.4 / TROE / 0.931 60000.0 1265.3 5469.8 / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ iC4H10+H = iC4H9+H2 1.80E+06 2.54 6760.0 ! TS4 iC4H10+H = tC4H9+H2 6.00E+05 2.40 2580.0 ! TS4 iC4H10+O = iC4H9+OH 4.30E+05 2.50 3640.0 ! TS4 iC4H10+O = tC4H9+OH 1.57E+05 2.50 1110.0 ! TS4 iC4H10+OH = iC4H9+H2O 2.30E+08 1.53 775.0 ! TS4 iC4H10+OH = tC4H9+H2O 5.73E+10 0.51 64.0 ! TS4 iC4H10+HO2 = iC4H9+H2O2 3.00E+04 2.55 15500.0 ! TS4 iC4H10+HO2 = tC4H9+H2O2 3.60E+03 2.55 10500.0 ! TS4 iC4H10+O2 = iC4H9+HO2 4.00E+13 0.00 50900.0 ! TS4 iC4H10+O2 = tC4H9+HO2 4.00E+13 0.00 44000.0 ! TS4 iC4H10+CH3 = iC4H9+CH4 1.36E+00 3.65 7150.0 ! TS4 iC4H10+CH3 = tC4H9+CH4 9.00E-01 3.46 4600.0 ! TS4 ! ! Reactions of C6H2 ! !C6H2 + H = C6H3 4.30E+45 -10.15 13250.0 ! 20 Torr 97WAN/FRE !C6H2 + H = C6H3 2.60E+46 -10.15 15500.0 ! 90 Torr 97WAN/FRE C6H2 + H = C6H3 1.10E+30 -4.92 10800.0 ! 760 Torr 97WAN/FRE ! ! Reactions of C6H3 ! !C6H3 + H = C4H2 + C2H2 2.40E+19 -1.60 2800.0 ! 20 Torr RRKM 97WAN/FRE !C6H3 + H = C4H2 + C2H2 3.70E+22 -2.50 5140.0 ! 90 Torr RRKM 97WAN/FRE C6H3 + H = C4H2 + C2H2 2.80E+23 -2.55 10780.0 ! 760 Torr RRKM 97WAN/FRE ! !C6H3 + H = l-C6H4 4.20E+44 -10.27 7890.0 ! 20 Torr RRKM 97WAN/FRE !C6H3 + H = l-C6H4 5.30E+46 -10.68 9270.0 ! 90 Torr RRKM 97WAN/FRE C6H3 + H = l-C6H4 3.40E+43 -9.01 12120.0 ! 760 Torr RRKM 97WAN/FRE ! C6H3+H = C6H2+H2 3.00E+13 0.00 0.0 !97WAN/FRE C6H3+OH = C6H2+H2O 4.00E+12 0.00 0.0 !97WAN/FRE ! !l-C6H4 + H = C6H5 4.40E+74 -19.09 25800. ! 10 Torr RRKM 97WAN/FRE !l-C6H4 + H = C6H5 3.60E+77 -20.09 28100. ! 20 Torr RRKM 97WAN/FRE !l-C6H4 + H = C6H5 4.70E+78 -20.10 29500. ! 90 Torr RRKM 97WAN/FRE l-C6H4 + H = C6H5 1.70E+78 -19.72 31400. ! 760 Torr RRKM 97WAN/FRE !l-C6H4 + H = C6H5 3.90E+69 -16.63 34100. ! 7600 Torr RRKM 97WAN/FRE ! !l-C6H4 + H = o-C6H4+ H 8.70E+45 -9.61 22300. ! 10 Torr RRKM 97WAN/FRE !l-C6H4 + H = o-C6H4+ H 2.20E+47 -9.98 24000. ! 20 Torr RRKM 97WAN/FRE !l-C6H4 + H = o-C6H4+ H 9.70E+48 -10.37 27000. ! 90 Torr RRKM 97WAN/FRE l-C6H4 + H = o-C6H4+ H 1.40E+54 -11.70 34500. ! 760 Torr RRKM 97WAN/FRE !l-C6H4 + H = o-C6H4+ H 5.70E+55 -11.98 41900. ! 7600 Torr RRKM 97WAN/FRE ! l-C6H4 + H = C6H3 + H2 1.330E+06 2.530 9240.00 ! = C4H4+H l-C6H4 + OH = C6H3 + H2O 3.100E+06 2.000 430.00 ! see notes ! !C4H2 + C2H2 = o-C6H4 1.40E+07 1.453 25407 ! kinf 300-2500 K, 83 kcal/mol, rot C4H2 + C2H2 = o-C6H4 5.00E+78 -19.31 67920. ! 5 atm ! o-C6H4 + OH = CO + C5H5 1.00E+13 0.00 0. ! Estimated ! !***************************************************************************** ! ! The following is the ring destruction sybmodel ! !***************************************************************************** ! ! Reactions of toluene (C6H5CH3) ! C6H5 + CH3 = C6H5CH3 1.380E+13 0.000 46.0 ! 99-TOK-LIN (added 5/2) C6H5CH3 + O2 = C6H5CH2 + HO2 3.000E+14 0.000 42992.00 ! 98-ENG-FIT C6H5CH3 + OH = C6H5CH2 + H2O 1.620E+13 0.000 2770.00 ! 05-VAS-DAV C6H5CH3 + OH = C6H4CH3 + H2O 1.333E+08 1.420 1450.00 ! 5/6 * c6h6+oh C6H5CH3 + H = C6H5CH2 + H2 1.259E+14 0.000 8359.00 ! 90-HIP-REI C6H5CH3 + H = C6H6 + CH3 1.930E+06 2.170 4163.00 ! 01-TOK-LIN (added 5/2) C6H5CH3 + O = OC6H4CH3 + H 2.600E+13 0.000 3795.00 ! 82-NIC-GUM C6H5CH3 + CH3 = C6H5CH2 + CH4 3.160E+11 0.000 9500.00 ! 76-KER-PAR C6H5CH3 + C6H5 = C6H5CH2 + C6H6 2.103E+12 0.000 4400.00 ! 88-FAH-STE C6H5CH3 + HO2 = C6H5CH2 + H2O2 3.975E+11 0.000 14069.00 ! 94-BAULCH C6H5CH3 + HO2 = C6H4CH3 + H2O2 5.420E+12 0.000 28810.00 ! 94-BAULCH ! ! Reactions of benzyl radical (C6H5CH2) ! C6H5CH2 + H (+M) = C6H5CH3 (+M) 1.000E+14 0.000 0.00 ! kinf (assumed, reduced from 2.6E14) LOW /1.100E+103 -24.63 14590.00 / ! k0 (RRKM) TROE /0.431 383. 152. 4730. / H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/ HE/0.7/ C6H5CH2 + H = C6H5 + CH3 1.500E+66 -13.940 64580.00 ! RRKM at 1 atm, C6H5CH2 + O = C6H5CHO + H 4.000E+14 0.000 0.00 ! (90a-HIP-REI) C6H5CH2 + OH = C6H5CH2OH 2.000E+13 0.000 0.00 ! 90a-HIP-REI C6H5CH2 + HO2 = C6H5CHO + H + OH 5.000E+12 0.000 0.00 ! 90a-HIP-REI C6H5CH2 + C6H5OH = C6H5CH3 + C6H5O 1.050E+11 0.000 9500.00 ! 92-EMD-BRE, est. C6H5CH2 + HOC6H4CH3 = C6H5CH3 + OC6H4CH3 1.050E+11 0.000 9500.00 ! 92-EMD-BRE, est. ! ! Reactions of benzyl alcohol (C6H5CH2OH) ! C6H5CH2OH + OH = C6H5CHO + H2O + H 5.000E+12 0.000 0.00 ! 90a-HIP-REI C6H5CH2OH + H = C6H5CHO + H2 + H 8.000E+13 0.000 8235.00 ! 92-EMD-BRE, est. C6H5CH2OH + H = C6H6 + CH2OH 1.200E+13 0.000 5148.00 ! 92-EMD-BRE, est. C6H5CH2OH + C6H5 = C6H5CHO + C6H6 + H 1.400E+12 0.000 4400.00 ! 92-EMD-BRE, est. ! ! Reactions of benzaldehyde (C6H5CHO) ! C6H5 + HCO = C6H5CHO 1.000E+13 0.000 0.00 ! Est. C6H5CHO = C6H5CO + H 3.980E+15 0.000 86900.00 ! 86-GRE,Eamodified C6H5CHO + O2 = C6H5CO + HO2 1.020E+13 0.000 38950.00 ! est. Tsang C6H5CHO + OH = C6H5CO + H2O 2.350E+10 0.730 -1110.00 ! est.,(CH3CHO+OH) C6H5CHO + H = C6H5CO + H2 4.100E+09 1.160 2400.00 ! est.,(CH3CHO+H). C6H5CHO + H = C6H6 + HCO 1.930E+06 2.170 4163.00 ! est.,(C6H5CH3 + H = C6H6 + CH3) C6H5CHO + O = C6H5CO + OH 5.800E+12 0.000 1800.00 ! est.,(CH3CHO+O) C6H5CHO + C6H5CH2 = C6H5CO + C6H5CH3 2.000E-06 5.600 2460.00 ! est.(C6H5CHO + CH3) C6H5CHO + CH3 = C6H5CO + CH4 2.000E-06 5.600 2460.00 ! est.(CH3CHO+CH3). C6H5CHO + C6H5 = C6H5CO + C6H6 2.103E+12 0.000 4400.00 ! est.(C6H5CH3+C6H5) C6H5CO + H2O2 = C6H5CHO + HO2 1.800E+11 0.000 8226.00 ! est.(CH3CO+H2O2 = CH3CHO+HO2) ! ! Reactions of cresoxy radical (OC6H4CH3) ! OC6H4CH3 + H (+M) = HOC6H4CH3 (+M) 1.000E+14 0.000 0.00 ! Estimated (C6H5O + H -> C6H5OH) / 2.5 LOW / 4.000E+93 -21.840 13880.0 / ! 96-DAV-WAN, 97-WAN-FRE TROE / 0.043 304.2 60000. 5896.4 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ AR/0.7/ HE/0.7/ OC6H4CH3 + H = C6H5O + CH3 1.930E+06 2.170 4163.00 ! est, =(C6H5CH3+H=C6H6+CH3) OC6H4CH3 + O = C6H4O2 + CH3 8.000E+13 0.000 0.00 ! est. ! ! Reactions of cresol (HOC6H5CH3) ! HOC6H4CH3 + OH = OC6H4CH3 + H2O 6.000E+12 0.000 0.00 ! 88-HE-MAL HOC6H4CH3 + H = OC6H4CH3 + H2 1.150E+14 0.000 12400.00 ! 88-HE-MAL HOC6H4CH3 + H = C6H5CH3 + OH 2.210E+13 0.000 7910.00 ! 88-HE-MAL HOC6H4CH3 + H = C6H5OH + CH3 1.200E+13 0.000 5148.00 ! 92-EMD-BRE, est. ! ! Reaction of benzoyl radical (C6H5CO) ! C6H5CO = C6H5 + CO 5.270E+14 0.000 29013.00 ! 00-NAM-LIN (rep 5/1) ! ! Reactions of benzene (C6H6) ! C6H5 + H (+M) = C6H6 (+M) 1.000E+14 0.000 0.00 ! LOW / 6.600E+75 -16.300 7000.00 /! (HW, RRKM) TROE / 1.0 0.1 584.9 6113. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ AR/0.7/ HE/0.7/ ! C6H6 + OH = C6H5 + H2O 3.985E+05 2.286 1058.00 ! Fit,AJ C6H6 + OH = C6H5OH + H 1.300E+13 0.000 10600.00 ! 92BAU/COB C6H6 + O = C6H5O + H 1.390E+13 0.000 4910.00 ! 50% split 82-NIC-GUM C6H6 + O = C5H5 + HCO 1.390E+13 0.000 4530.00 ! 50% split based on McKinnon C6H5 + H2 = C6H6 + H 5.707E+04 2.430 6273.00 ! 97-MEB-LIN ! ! Reactions of phenyl radical (C6H5) ! C6H5 (+M) = o-C6H4 + H (+M) 4.300E+12 0.616 77313. ! RRKM 00-HAI-FRE LOW/ 1.000E+84 -18.866 90064 / TROE/ 0.902 696. 358. 3856. / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ AR/0.7/ HE/0.7/ ! C6H5 + H = o-C6H4 + H2 2.000E+11 1.100 24500.00 ! 01-MEB-LIN 1 atm C6H5 + O2 = C6H5O + O 2.600E+13 0.000 6120.00 ! 94-FRA-HER C6H5 + O2 = C6H4O2 + H 3.000E+13 0.000 8980.00 ! 94-FRA-HER C6H5 + O = C5H5 + CO 1.000E+14 0.000 0.00 ! 94-FRA-HER C6H5 + OH = C6H5O + H 3.000E+13 0.000 0.00 ! Est. C6H5 + HO2 = C6H5O + OH 3.000E+13 0.000 0.00 ! Est. C6H5 + HO2 = C6H6 + O2 1.000E+12 0.000 0.00 ! Estimated, 10/01 C6H5 + CH4 = C6H6 + CH3 3.890E-03 4.570 5256.00 ! 99-TOK-LIN (added 5/1) C6H5 + C2H6 = C6H6 + C2H5 2.100E+11 0.000 4443.00 ! 01-PAR-LIN (added 5/2) C6H5 + CH2O = C6H6 + HCO 8.550E+04 2.190 38.00 ! 00-CHO-LIN (added 5/1) ! !C6H5 + C6H5 = BIPHENYL 3.800E+31 -5.750 7950.00 ! 97-WAN-FRE, 20 torr !C6H5 + C6H5 = BIPHENYL 6.100E+25 -4.000 5590.00 ! 97-WAN-FRE, 90 torr !C6H5 + C6H5 = BIPHENYL 2.000E+19 -2.050 2900.00 ! 97-WAN-FRE, 760 torr !C6H6 + C6H5 = BIPHENYL+H 5.600E+12 -0.074 7550.00 ! 97-WAN-FRE, 20 torr !C6H6 + C6H5 = BIPHENYL+H 1.500E+14 -0.450 8915.00 ! 97-WAN-FRE, 90 torr !C6H6 + C6H5 = BIPHENYL+H 1.100E+23 -2.920 15890.00 ! 97-WAN-FRE, 760 torr ! ! Reactions of benzoquinone (p-C6H4O2) ! C6H4O2 = C5H4O + CO 7.400E+11 0.000 59000.00 ! 94-FRA-HER C6H4O2 + H = CO + C5H5O(1,3) 4.300E+09 1.450 3900.00 ! est. HW k = kinf[C6H6 + H] C6H4O2 + O = 2CO + C2H2 + CH2CO 3.000E+13 0.000 5000.00 ! est. HW, ?? ! ! Reactions of phenoxy radical (C6H5O) ! C6H5O + H = C5H5 + HCO 1.000E+13 0.000 12000.00 ! added 9/25 C6H5O + H = C5H6 + CO 5.000E+13 0.000 0.00 ! added 9/25 C6H5O = CO + C5H5 3.760E+54 -12.060 72800.00 ! DAVIS, RRKM 1 atm (Ea reduced by 1.5 kcal/mol = change in hf,ch65O) C6H5O + O = C6H4O2 + H 2.600E+10 0.470 795.00 ! MEB-LIN-95 (added 9/23) ! ! Reactions of phenol (C6H5OH) ! C6H5OH = C5H6 + CO 1.000E12 0.000 60808.00 ! 98-HOR-FRA (added 9/25) C6H5OH + OH = C6H5O + H2O 2.950E+06 2.000 -1312.00 ! 90-KNI-KOC C6H5OH + H = C6H5O + H2 1.150E+14 0.000 12398.00 ! 88-HE-MAL C6H5OH + O = C6H5O + OH 2.810E+13 0.000 7352.00 ! 92-EMD-BRE, est. as 1/6 of CH3C6H4CH3 + O from 82-NIC-GUM C6H5OH + C2H3 = C6H5O + C2H4 6.000E+12 0.000 0.00 ! 92-EMD-BRE, est. from phenol + OH C6H5OH + nC4H5 = C6H5O + C4H6 6.000E+12 0.000 0.00 ! 92-EMD-BRE, est. from phenol + OH C6H5OH + C6H5 = C6H5O + C6H6 4.910E+12 0.000 4400.00 ! 88-FAH-STE ! ! Reactions of cyclopentadiene (C5H6) ! C5H6 + H = C2H2 + aC3H5 7.740E+36 -6.180 32890.00 ! 98-ZHO-BOZ C5H6 + H = lC5H7 8.270E+126 -32.30 82348.00 ! 02-MOS-LIN C5H6 + H = C5H5 + H2 3.030E+08 1.710 5590.00 ! 02-MOS-LIN C5H6 + O = C5H5 + OH 4.770E+04 2.710 1106.00 ! 98-ZHO-BOZ est. C5H6 + O = C5H5O(1,3) + H 8.910E+12 -0.150 590.00 ! 98-ZHO-BOZ, C5H5O1_1 DUPLICATE C5H6 + O = C5H5O(1,3) + H 5.600E+12 -0.060 200.00 ! 98-ZHO-BOZ, C5H5O1_2 DUPLICATE C5H6 + O = nC4H5 + CO + H 8.700E+51 -11.090 33240.00 ! 98-ZHO-BOZ C5H6 + OH = C5H5 + H2O 3.080E+06 2.000 0.00 ! 98-ZHO-BOZ est. C5H6 + HO2 = C5H5 + H2O2 1.100E+04 2.600 12900.00 ! 98-ZHO-BOZ est. C5H6 + O2 = C5H5 + HO2 4.000E+13 0.000 37150.00 ! 98-ZHO-BOZ est. C5H6 + HCO = C5H5 + CH2O 1.080E+08 1.900 16000.00 ! 98-ZHO-BOZ est. C5H6 + CH3 = C5H5 + CH4 0.180E+00 4.000 0.00 ! 98-ZHO-BOZ est. C5H5 + H (+M)= C5H6 (+M) 1.000E+14 0.000 0.00 ! 92-EMD-BRE, est., 94-FRA-HER LOW / 4.400E+80 -18.280 12994.0 / !96-DAV-WAN, 97-WAN-FRE TROE / 0.068 400.7 4135.8 5501.9 / H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ AR/0.7/ HE/0.7/ ! ! Reactions of cyclopentadienyl radical (C5H5) ! C5H5 + O2 = C5H5O(2,4) + O 7.780E+15 -0.730 48740.00 ! 10/18 C5H5 + O = C5H5O(2,4) 1.120E-12 5.870 -17310.00 ! 10/18 C5H5 + O = C5H4O + H 5.810E+13 -0.020 20.00 ! 98-ZHO-BOZ C5H5 + O = nC4H5 + CO 3.200E+13 -0.17 440.00 ! ZHO-BOZ-98 added 10/08 C5H5 + OH = C5H4OH + H 3.510E+57 -12.180 48350.00 ! 98-ZHO-BOZ C5H5 + OH = C5H5O(2,4) + H 1.360E+51 -10.460 57100.00 ! 10/18 C5H5 + HO2 = C5H5O(2,4) + OH 6.270E+29 -4.690 11650.00 ! 10/18 C5H5 + OH = C5H5OH 6.490E+14 -0.850 -2730.00 ! 98-ZHO-BOZ, C5H5OH DUPLICATE C5H5 + OH = C5H5OH 1.150E+43 -8.760 18730.00 ! 98-ZHO-BOZ, 1-C5H5OH DUPLICATE C5H5 + OH = C5H5OH 1.060E+59 -13.080 33450.00 ! 98-ZHO-BOZ, 2-C5H5OH DUPLICATE C5H5 + O2 = C5H4O + OH 1.800E+12 0.080 18000.00 ! RRKM 1 atm !C5H5 + C5H5 = C10H8 + 2H 6.430E+12 0.000 4000.00 ! 98-KER-KIE (added 5/12) ! ! Reactions of cyclopentadienols (1,3-, 2,4- and 1,4-C5H5OH) ! C5H5OH + H = C5H5O(2,4) + H2 1.150E+14 0.000 15400.00 ! as C6H5OH + H = C6H5O + H2 + 3 kcal/mol E barrier C5H5OH + H = C5H4OH + H2 1.200E+05 2.500 1492.00 ! est. C5H6 + H = C5H5 + H2 C5H5OH + OH = C5H5O(2,4) + H2O 6.000E+12 0.000 0.00 ! as C6H5OH + OH = C6H5O + H2O C5H5OH + OH = C5H4OH + H2O 3.080E+06 2.000 0.00 ! est. C5H6 + OH = C5H5 + H2O C5H5O(2,4) + H = C5H5OH 1.000E+14 0.000 0.00 ! est. HW ! ! Reactions of C5H5O(2,4) ! C5H5O(2,4) = C5H4O + H 2.000E+13 0.000 30000.00 ! (est. HW) C5H5O(2,4) + O2 = C5H4O + HO2 1.000E+11 0.000 0.00 ! (est. HW) ! ! Reactions of C5H5O(1,3) ! C5H4O + H = C5H5O(1,3) 2.000E+13 0.000 2000.00 ! Est. HW, see notes C5H5O(1,3) = c-C4H5 + CO 1.000E+12 0.000 36000.00 ! Est. (very rough) from C6H5O C5H5O(1,3) + O2 = C5H4O + HO2 1.000E+11 0.000 0.00 ! Est. HW ! ! Reactions of cyclopentadienone (C5H4O) ! C5H4OH = C5H4O + H 2.100E+13 0.000 48000.00 ! Est. EBG C5H4O = 2C2H2+ CO 6.200E+41 -7.870 98700.00 ! RRKM (10/18) ! C5H4O + H = CO + c-C4H5 4.300E+09 1.450 3900.00 ! Est. HW = C6H6 + H kinf, possiblly too large C5H4O + O = CO + HCO + C3H3 6.200E+08 1.450 -858.00 ! Est. HW = C4H6 + O ! ! Ractions of c-C4H5 ! c-C4H5 + H = C4H6 1.000E+13 0.000 0.00 ! Est. HW, fast c-C4H6 -> C4H6 - Lifshitz c-C4H5 + H = C2H4 + C2H2 1.000E+13 0.000 0.00 ! Est. HW c-C4H5 + O = CH2CHO + C2H2 1.000E+14 0.000 0.00 ! Est. HW c-C4H5 + O2 = CH2CHO + CH2CO 4.800E+11 0.000 19000.00 ! Est. HW, C3H5+O2 c-C4H5 = C4H4 + H 3.000E+12 0.000 52000.00 ! Est. HW c-C4H5 = C2H3 + C2H2 2.000E+12 0.000 58000.00 ! Est. HW ! ! Reactions of 1,4-pentadien-3-yl (l-C5H7) ! aC3H5 + C2H3 = lC5H7 + H 1.000E+13 0.000 0.00 ! Est. lC5H7 + O = C2H3CHO + C2H3 5.000E+13 0.000 0.00 ! Est. lC5H7 + OH = C2H3CHO + C2H4 2.000E+13 0.000 0.00 ! Est. ! !!The following reactions updated by Kun_ May 12, 2016 aC3H5+iC4H7=aC3H4+iC4H8 8.40E+10 0.00 -260. ! h transfer est. aC3H5+iC4H8=C3H6+iC4H7 56.58 3.51 15380.0 !Kun CBS-QB3 March 2014 aC3H5+aC3H5=aC3H4+C3H6 8.40E+10 0.00 -260. ! h transfer est. C3H6+C3H6=aC3H5+iC3H7 4.88E+13 0.00 52260.0 !1991 Tsang 07/09/2012 C3H6+C3H6=aC3H5+nC3H7 2.53E+14 0.00 55244.0 !1991 Tsang 07/09/2012 aC3H5+C3H6<=>C2H4+C4H7 2.02E+38 -7.907 32017 ! KW; 01-25-15; 1.00E+00 atm N2; 500-2000K; 22% err iC4H8+CH3<=> C*C2CC+H 1.35E+24 -3.198 25227. ! KW; 01-28-16; 1.0E+00 atm N2; 300-2500K; 23% err iC4H8+CH3<=> C2C*CC+H 3.26E+23 -3.167 24107. ! KW; 01-28-16; 1.0E+00 atm N2; 300-2500K; 25% err iC4H8+H=iC4H7-1+H2 4.80E+08 1.50 11452. !EST SP2 iC4H8+CH3=iC4H7-1+CH4 1.83E+03 2.886 14128 !CBS-QB3 iC4H8+OH=iC4H7-1+H2O 4.50E+12 0.0 3060 ! iC4H8+O=iC4H7-1+OH 3.00E+12 0.0 4500 ! !iC4H8+O2=iC4H7-1+HO2 2.00E+13 0.0 43500 ! iC4H7-1+HO2=iC4H8+O2 2.00E+13 0.0 0.0 iC4H7-1=CH3+pC3H4 1.30E+14 0.0 37000 ! iC4H7+H=aC3H4+CH4 6.31E+13 0.0 0.0 ! iC4H7+aC3H5=iC4H8+pC3H4 1.00E+12 0.0 0.0 ! iC4H7-1=iC4H7 5.00E+12 0.0 36000 ! iC4H7+iC4H7=C8H14 1.02E+13 0.00 -260.0 iC4H7+aC3H4=>C6H6+H2+CH3 3.00E+13 0.0 9000.0 ! Hidaka et al. 2009 iC4H7+pC3H4=>C6H5CH3+H2+H 2.00E+13 0.0 10000.0 !est. aC3H5+C3H6=>C5H6+H2+CH3 2.00E+13 0.0 11000.0 !est. ! ! OH* & CH* ! ! ! SRI chemiluminescence mechanism, as added to GRIMech 3.0 ! Results derived from flame emission data, depend on optimized precursor ! kinetics ! CH + O2 = CO + OH* 1.80E+11 0 0 !SJP02 C2H + O = CO + CH* 2.50E+12 0 0 !SPL05 C2H + O2 = CO2 + CH* 3.20E+11 0 1600 !SPL05 H + O + M => OH* + M 5.45E+12 0 0 !SPL05 OH + OH + H => OH* + H2O 1.45E+15 0 0 !SPL05 CH* => CH 1.85E+06 0 0 !SPL05 CH* + N2 = CH + N2 3.03E+02 3.4 -381 !TBH98 CH* + O2 = CH + O2 2.40E+06 2.14 -1720 !TBH98 CH* + H2O = CH + H2O 5.30E+13 0 0 !TBH98 CH* + H2 = CH + H2 1.47E+14 0 1361 !TBH98 CH* + CO2 = CH + CO2 2.41E-01 4.3 -1694 !TBH98 CH* + CO = CH + CO 2.44E+12 0.5 0 !TBH98 CH* + CH4 = CH + CH4 1.73E+13 0 167 !TBH98 CH* + AR = CH + AR 1.25E+10 0.5 0 !est. OH* !CH* + HE = CH + HE 1.95E+09 0.5 0 !est. OH* OH* => OH 1.45E+06 0 0 !SPL05 OH* + N2 = OH + N2 1.08E+11 0.5 -1238 !TBH98 OH* + O2 = OH + O2 2.10E+12 0.5 -482 !TBH98 OH* + H2O = OH + H2O 5.92E+12 0.5 -861 !TBH98 OH* + H2 = OH + H2 2.95E+12 0.5 -444 !TBH98 OH* + CO2 = OH + CO2 2.75E+12 0.5 -968 !TBH98 OH* + CO = OH + CO 3.23E+12 0.5 -787 !TBH98 OH* + CH4 = OH + CH4 3.36E+12 0.5 -635 !TBH98 OH* + AR = OH + AR 1.25E+10 0.5 0 !PD75 !OH* + HE = OH + HE 1.95E+09 0.5 0 !PD75 END !=============================================================================== ! References and Notes: !------------------------------------------------------------------------------- ! !GRI - Frenklach, M.; Wang, H.; Goldenberg, M.; Smith, G.P.; Golden, D.M.; ! Bowman, C.T.; Hanson, R.K.; Gardiner, W.C.; Lissiansky, V. ! ! GRI-Mech: An Optimized Chemical Reaction Mechanism for Methane ! Combustion (version GRI-Mech 1.2), GRI Report No. GRI-95/0058, ! Gas Research Institute, Chicago, 1995. ! !GRI# - the rate constants for these reactions were taken with the branching ! ratio of 1:5 ( GRI-mech1.2 uses 1:1 ratio), as was reported in the ! followed work: Michael, J.V.; Wagner, A.F. Ber.Bunsenges.Phys.Chem. ! 1990, 94, 2453. ! !GRI## - reaction products were modified from the GRI-mech1.2 mechanism, ! see reference 97WAN/FRE for detales ! !GRI### - reaction products were modified from the GRI-mech1.2 ! !NIST DB - Westly, F.; Herron, J.T.; Cvetanovich, R.J.; Hampson R.F.; Mallard, ! W.G. NIST - chemical Kinetics Standard Referncew Data Base 17, ver. ! 5.0 ! !67LAM/CHR - Lambert, R.M.; Christie, M.I.; Linnet, J.W. J.Chem.Soc.Chem.Commun. ! 1967, 388. ! !76CRA/LUT - Crawford, R.J.; Lutener, S.B.; Cockcroft, R.D. Can.J.Chem. 1976, 54, ! 3364. ! !77FLO - Flowers, M.C. J.Chem.Soc.,Faraday Trans. 1977, 73, 1927. ! !78BOG/HAN - Bogan, D.J.; Hand, C.W. 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