!**************************************************************************** ! ! A 51-species skeletal model for Jet A (A2) and GEVO ATJ (C1) blend ! Developed by Yang Gao, Tianfeng Lu (tianfeng.lu@uconn.edu) ! University of Connecticut ! ! based on ! ! HyChem model for Jet A (A2) and GEVO ATJ (C1) ! Version 2.1 - High temperature chemistry ! ! Copyright © 2018 HyChem ! !**************************************************************************** ! ! HyChem model for Jet A (A2) and GEVO ATJ (C1) ! Version 2.1 - High temperature chemistry ! ! K. Wang, R. Xu, T. Parise, J. Shao, A. Movaghar, D.J. Lee, J. Park, ! Y. Gao, T. Lu, F.N. Egolfopoulos, D.F. Davidson, R.K. Hanson, ! C.T. Bowman, H. Wang, A physics-based approach to modeling real-fuel ! combustion chemistry - IV. HyChem Modeling of Combustion Kinetics of ! a Bio-derived Jet Fuel and its Blends with a Conventional Jet A, ! Combustion and Flame 198 (2018) 477–489. ! ! Please contact Hai Wang at haiwang@stanford.edu for questions and comments. ! ! Copyright © 2018 HyChem ! !**************************************************************************** ! ! Model description: This is a combined HyChem model for A2 and C1 mixture. ! It describes the A2/C1 thermal decomposition and uses USC Mech IIa as the ! foundational fuel chemistry model. The cracked products considered are ! C2H4, i-C4H8, C3H6, H2, CH4, C6H6, C7H8, 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 POSF11498 C2H4 CH4 C3H6 iC4H8 C4H81 H2 C2H6 CO C6H6 C2H2 C6H5CH3 C5H6 pC3H4 aC3H4 CH3 O2 H OH HO2 O H2O H2O2 CH2 CH2* HCO CH2O CH3O CO2 C2H3 C2H5 HCCO CH2CO CH3CO CH2CHO C3H3 aC3H5 CH3CCH2 C2H3CHO iC4H7 tC4H9 C5H4O C5H5 C6H5 C6H5CH2 C6H5O C6H4O2 C6H5CO C6H5CHO N2 END REACTIONS !For ChemKin Pro users, please uncomment the following line and comment out the above "REACTIONS" line !REACTIONS MAXSP=12 ! !R1 POSF10325 => 1.7426762C2H4+0.8190578C3H6+0.0871338iC4H8+0.2614014C4H81+0.17C6H6+0.1633333C6H5CH3+0.5H+1.5CH3 1.53E+27 -2.58 87697.0 !R2 POSF10325+H =>H2+0.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 7.66E-02 4.76 1294.9 !R3 POSF10325+CH3=>1.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 3.17E-07 5.95 5748.4 !R4 POSF10325+OH =>H2O+0.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 2.96E+09 1.02 213.2 !R5 POSF10325+O2 =>HO2+0.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 1.78E+15 0.06 44532.6 !R6 POSF10325+HO2=>H2O2+0.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 6.98E+04 2.94 12810.0 !R7 POSF10325+O=>OH+0.45CH4+1.5945764C2H4+0.7494509C3H6+0.0797288iC4H8+0.2391865C4H81+0.2465C6H6+0.2368333C6H5CH3+0.3H+0.7CH3 8.94E+01 3.86 765.1 !R8 POSF11498 =>2.4625807iC4H8+0.5710129C3H6+0.2461822C2H4+1.055726H+0.944274CH3 2.83E+26 -2.58 80197.0 !R9 POSF11498+H =>H2+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 8.72E+05 2.40 2580.0 !R10 POSF11498+CH3=>CH4+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 4.64E+00 3.46 4600.0 !R11 POSF11498+OH =>H2O+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 4.88E+10 0.51 64.0 !R12 POSF11498+O2 =>HO2+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 1.49E+15 0.00 43000.0 !R13 POSF11498+HO2=>H2O2+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 9.03E+03 2.77 10500.0 !R14 POSF11498+O =>OH+2.6513789iC4H8+0.6147906C3H6+0.2650562C2H4+0.98H+0.02CH3 7.85E+04 2.50 1110.0 !R15 H+O2 = O+OH 2.644E+16 -0.6707 17041.00 !GRI3.0 * 1.00 !R16 O+H2 = H+OH 4.589E+04 2.700 6260.00 !GRI3.0 * 1.19 !R17 OH+H2 = H+H2O 1.734E+08 1.510 3430.00 !GRI3.0 * 0.80 !R18 OH+OH = O+H2O 3.973E+04 2.400 -2110.00 !GRI3.0 * 1.11 !R19 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/ !R20 H+H+H2 = H2+H2 9.000E+16 -0.600 0.00 !GRI3.0 !R21 H+H+H2O = H2+H2O 5.624E+19 -1.250 0.00 !GRI3.0 * 0.94 !R22 H+H+CO2 = H2+CO2 5.500E+20 -2.000 0.00 !GRI3.0 !R23 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/ !R24 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/ !R25 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/ !R26 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/ !R27 H2+O2 = HO2+H 5.916E+05 2.433 53502.00 !00MIC/SUT * 0.80 !R28 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/ !R29 HO2+H = O+H2O 3.970E+12 0.000 671.00 !GRI3.0 !R30 HO2+H = OH+OH 7.485E+13 0.000 295.00 !99MUE/KIM * 1.06 !R31 HO2+O = OH+O2 4.000E+13 0.000 0.00 !GRI3.0 * 2.00 !R32 HO2+HO2 = O2+H2O2 1.300E+11 0.000 -1630.00 !90HIP/TRO DUPLICATE !R33 HO2+HO2 = O2+H2O2 3.658E+14 0.000 12000.00 !90HIP/TRO * 0.87 DUPLICATE !R34 OH+HO2=H2O+O2 1.41E+18 -1.760 60.0 ! Wang07 Duplicate !R35 OH+HO2=H2O+O2 1.12E+85 -22.300 26900.0 ! Wang07 Duplicate !R36 OH+HO2=H2O+O2 5.37E+70 -16.720 32900.0 ! Wang07 Duplicate !R37 OH+HO2=H2O+O2 2.51E+12 2.000 40000.0 ! Wang07 Duplicate !R38 OH+HO2=H2O+O2 1.00E+136 -40.00 34800.0 ! Wang07 Duplicate !R39 H2O2+H = HO2+H2 6.050E+06 2.000 5200.00 !GRI3.0 * 0.50 !R40 H2O2+H = OH+H2O 2.410E+13 0.000 3970.00 !86TSA/HAM !R41 H2O2+O = OH+HO2 9.630E+06 2.000 3970.00 !86TSA/HAM !R42 H2O2+OH = HO2+H2O 2.000E+12 0.000 427.00 !95HIP/NEU DUPLICATE !R43 H2O2+OH = HO2+H2O 2.670E+41 -7.000 37600.00 !Refit95HIP/NEU DUPLICATE !2.2E14 MAX K !R44 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/ !R45 CO+OH = CO2+H 7.046E+04 2.053 -355.67 !06JOS/WANG DUPLICATE !R46 CO+OH = CO2+H 5.757E+12 -0.664 331.83 !06JOS/WANG DUPLICATE !R47 CO+O2 = CO2+O 1.119E+12 0.000 47700.00 !86TSA/HAM * 0.44 !R48 CO+HO2 = CO2+OH 1.570E+05 2.180 17942.61 !07YOU/WANG !R49 HCO+H = CO+H2 1.200E+14 0.000 0.00 !02FRI/DAV * 1.00 !R50 HCO+O = CO+OH 3.000E+13 0.000 0.00 !GRI3.0 !R51 HCO+O = CO2+H 3.000E+13 0.000 0.00 !GRI3.0 !R52 HCO+OH = CO+H2O 3.020E+13 0.000 0.00 !86TSA/HAM !R53 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/ !R54 HCO+H2O = CO+H+H2O 2.244E+18 -1.000 17000.00 !12xM * 2.00 !R55 HCO+O2 = CO+HO2 1.204E+10 0.807 -727.00 !96HSU/MEB !R56 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/ !R67 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/ !R68 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/ !R69 CH2+O = HCO+H 8.000E+13 0.000 0.00 !GRI !R70 CH2+OH = CH2O+H 2.000E+13 0.000 0.00 !GRI !R72 CH2+H2 = H+CH3 5.000E+05 2.000 7230.00 !GRI !R73 CH2+O2 = HCO+OH 1.060E+13 0.000 1500.00 !GRI## !R74 CH2+O2 = CO2+H+H 2.640E+12 0.000 1500.00 !GRI## !R75 CH2+HO2 = CH2O+OH 2.000E+13 0.000 0.00 !GRI !R77 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/ !R79 CH2+CH2 = C2H2+H2 3.200E+13 0.000 0.00 !GRI !R80 CH2*+N2 = CH2+N2 1.500E+13 0.000 600.00 !GRI !R82 CH2*+O = CO+H2 1.500E+13 0.000 0.00 !GRI !R83 CH2*+O = HCO+H 1.500E+13 0.000 0.00 !GRI !R84 CH2*+OH = CH2O+H 3.000E+13 0.000 0.00 !GRI !R85 CH2*+H2 = CH3+H 7.000E+13 0.000 0.00 !GRI !R86 CH2*+O2 = H+OH+CO 2.800E+13 0.000 0.00 !GRI !R87 CH2*+O2 = CO+H2O 1.200E+13 0.000 0.00 !GRI !R89 CH2*+H2O = CH2+H2O 3.000E+13 0.000 0.00 !GRI !R90 CH2*+CO = CH2+CO 9.000E+12 0.000 0.00 !GRI !R91 CH2*+CO2 = CH2+CO2 7.000E+12 0.000 0.00 !GRI !R92 CH2*+CO2 = CH2O+CO 1.400E+13 0.000 0.00 !GRI !R94 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/ !R95 CH2O+H = HCO+H2 2.300E+10 1.050 3275.00 !GRI !R96 CH2O+O = HCO+OH 3.900E+13 0.000 3540.00 !GRI !R97 CH2O+OH = HCO+H2O 3.430E+09 1.180 -447.00 !GRI !R98 CH2O+O2 = HCO+HO2 1.000E+14 0.000 40000.00 !GRI !R99 CH2O+HO2 = HCO+H2O2 1.000E+12 0.000 8000.00 !GRI !R101 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/ !R102 CH3+O = CH2O+H 8.430E+13 0.000 0.00 !GRI !R104 CH3+OH = CH2+H2O 5.600E+07 1.600 5420.00 !GRI !R105 CH3+OH = CH2*+H2O 2.501E+13 0.000 0.00 !GRI !R106 CH3+O2 = O+CH3O 3.083E+13 0.000 28800.00 !GRI !R107 CH3+O2 = OH+CH2O 3.600E+10 0.000 8940.00 !GRI !R108 CH3+HO2 = CH4+O2 1.000E+12 0.000 0.00 !GRI !R109 CH3+HO2 = CH3O+OH 1.340E+13 0.000 0.00 !GRI !R110 CH3+H2O2 = CH4+HO2 2.450E+04 2.470 5180.00 !GRI !R113 CH3+HCO = CH4+CO 8.480E+12 0.000 0.00 !GRI !R114 CH3+CH2O = CH4+HCO 3.320E+03 2.810 5860.00 !GRI !R115 CH3+CH2 = C2H4+H 4.000E+13 0.000 0.00 !GRI !R116 CH3+CH2* = C2H4+H 1.200E+13 0.000 -570.00 !GRI !R117 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/ !R118 CH3+CH3 = H+C2H5 4.990E+12 0.100 10600.00 !GRI !R119 CH3+HCCO = C2H4+CO 5.00E+13 0.0 0.0 !Estimated !R123 CH3O+H = CH2O+H2 2.000E+13 0.000 0.00 !GRI !R124 CH3O+H = CH3+OH 3.200E+13 0.000 0.00 !GRI !R125 CH3O+H = CH2*+H2O 1.600E+13 0.000 0.00 !GRI !R126 CH3O+O = CH2O+OH 1.000E+13 0.000 0.00 !GRI !R127 CH3O+OH = CH2O+H2O 5.000E+12 0.000 0.00 !GRI !R128 CH3O+O2 = CH2O+HO2 4.280E-13 7.600 -3530.00 !GRI !R136 CH4+H = CH3+H2 6.600E+08 1.620 10840.00 !GRI !R137 CH4+O = CH3+OH 1.020E+09 1.500 8600.00 !GRI !R138 CH4+OH = CH3+H2O 1.000E+08 1.600 3120.00 !GRI !R140 CH4+CH2 = CH3+CH3 2.460E+06 2.000 8270.00 !GRI !R141 CH4+CH2* = CH3+CH3 1.600E+13 0.000 -570.00 !GRI !R160 HCCO+H = CH2*+CO 1.000E+14 0.000 0.00 !GRI !R161 HCCO+O = H+CO+CO 1.000E+14 0.000 0.00 !GRI !R162 HCCO+O2 = OH+2CO 1.600E+12 0.000 854.00 !GRI !R164 HCCO+CH2 = C2H3+CO 3.000E+13 0.000 0.00 !GRI !R165 HCCO+HCCO = C2H2+CO+CO 1.000E+13 0.000 0.00 !GRI !R168 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/ C2H2/3.00/ C2H4/3.00/ !R170 C2H2+O = CH2+CO 4.080E+06 2.000 1900.00 !GRI (0.2 branching ratio) !R171 C2H2+O = HCCO + H 1.632E+07 2.000 1900.00 !GRI (0.8 branching ratio) !R172 C2H2+OH = CH2CO+H 2.180E-04 4.500 -1000.00 !GRI !R175 C2H2+OH = CH3+CO 4.830E-04 4.000 -2000.00 !GRI !R176 C2H2+HCO = C2H3+CO 1.000E+07 2.000 6000.00 !Estimated !R177 C2H2+CH2 = C3H3+H 1.200E+13 0.000 6620.00 !88BOH/TEM; 86FRA/BHA !R178 C2H2+CH2* = C3H3+H 2.000E+13 0.000 0.00 !97WAN/FRE !R182 C2H2+HCCO = C3H3+CO 1.00E+11 0.000 3000.00 !89MIL/BOW; 83HOM/WEL !R183 C2H2+CH3 = pC3H4+H 2.56E+09 1.10 13644.0 !99DAV/LAW RRKM 1 atm !R184 C2H2+CH3 = aC3H4+H 5.14E+09 0.86 22153.0 !99DAV/LAW RRKM 1 atm !R185 C2H2+CH3 = CH3CCH2 4.99E+22 -4.39 18850.0 !99DAV/LAW RRKM 1 atm !R187 C2H2+CH3 = aC3H5 2.68E+53 -12.82 35730.0 !99DAV/LAW RRKM 1 atm !R193 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/ C2H2/3.00/ C2H4/3.00/ !R194 CH2CO+H = HCCO+H2 5.000E+13 0.000 8000.00 !GRI !R195 CH2CO+H = CH3+CO 1.500E+09 1.430 2690.00 !calculated RRKM !R196 CH2CO+O = HCCO+OH 1.000E+13 0.000 8000.00 !GRI !R197 CH2CO+O = CH2+CO2 1.750E+12 0.000 1350.00 !GRI !R198 CH2CO+OH = HCCO+H2O 7.500E+12 0.000 2000.00 !GRI !R200 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/ C2H2/3.00/ C2H4/3.00/ !R201 C2H3+H = C2H2+H2 9.000E+13 0.000 0.00 !86TSA/HAM !R203 C2H3+O = CH2CO+H 4.800E+13 0.000 0.00 !86TSA/HAM !R204 C2H3+O = CH3+CO 4.800E+13 0.000 0.00 !86TSA/HAM !R205 C2H3+OH = C2H2+H2O 3.011E+13 0.000 0.00 !86TSA/HAM !R206 C2H3+O2 = C2H2+HO2 1.340E+06 1.610 -383.40 !96MEB/DIA !R207 C2H3+O2 = CH2CHO+O 3.000E+11 0.290 11.00 !96MEB/DIA !R208 C2H3+O2 = HCO+CH2O 4.600E+16 -1.390 1010.00 !96MEB/DIA !R209 C2H3+HO2 = CH2CHO+OH 1.000E+13 0.000 0.00 !Estimated !R210 C2H3+H2O2 = C2H4+HO2 1.210E+10 0.000 -596.00 !86TSA/HAM !R211 C2H3+HCO = C2H4+CO 9.033E+13 0.000 0.00 !86TSA/HAM !R212 C2H3+HCO = C2H3CHO 1.800E+13 0.00 0.0 !86TSA/HAM !R213 C2H3+CH3 = C2H2+CH4 3.920E+11 0.000 0.00 !86TSA/HAM !R214 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/ C2H2/3.00/ C2H4/3.00/ !R215 C2H3+CH3 = aC3H5+H 1.500E+24 -2.830 18618.0 !86TSA/HAM !R222 C2H3+C2H3 = C2H2+C2H4 9.600E+11 0.00 0. !NIST DB !R223 CH2CHO = CH3+CO 7.800E+41 -9.147 46900.00 !RRKM 1 atm !R225 CH2CHO+H = CH3CO+H 5.000E+12 0.000 0.00 !Estimated !R226 CH2CHO+H = CH3+HCO 9.000E+13 0.000 0.00 !Estimated !R227 CH2CHO+H = CH2CO+H2 2.000E+13 0.000 4000.00 !82MIL/MIT !R228 CH2CHO+O = CH2CO+OH 2.000E+13 0.000 4000.00 !82MIL/MIT !R229 CH2CHO+OH = CH2CO+H2O 1.000E+13 0.000 2000.00 !82MIL/MIT !R230 CH2CHO+O2 = CH2CO+HO2 1.400E+11 0.000 0.00 !92BAU/COB !R231 CH2CHO+O2 = CH2O+CO+OH 1.800E+10 0.000 0.00 !92BAU/COB !R232 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/ C2H2/3.00/ C2H4/3.00/ !R234 CH3CO+H = CH3+HCO 9.600E+13 0.000 0.00 !86TSA/HAM !R235 CH3CO+O = CH2CO+OH 3.900E+13 0.000 0.00 !92BAU/COB !R236 CH3CO+O = CH3+CO2 1.500E+14 0.000 0.00 !86TSA/HAM; 92BAU/COB !R237 CH3CO+OH = CH2CO+H2O 1.200E+13 0.000 0.00 !86TSA/HAM !R238 CH3CO+OH = CH3+CO+OH 3.000E+13 0.000 0.00 !86TSA/HAM !R239 CH3CO+HO2 = CH3+CO2+OH 3.000E+13 0.000 0.00 !86TSA/HAM !R262 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/ !R263 C2H4+H = C2H3+H2 5.070E+07 1.900 12950.00 !96KNY/BEN !R264 C2H4+O = C2H3+OH 1.510E+07 1.900 3740.00 !87MAH/MAR !R265 C2H4+O = CH3+HCO 1.920E+07 1.830 220.00 !87MAH/MAR !R266 C2H4+O = CH2+CH2O 3.840E+05 1.830 220.00 !87MAH/MAR !R267 C2H4+OH = C2H3+H2O 3.600E+06 2.000 2500.00 !88LIU/MUL1 !R268 C2H4+HCO = C2H5+CO 1.000E+07 2.000 8000.00 !Estimated !R271 C2H4+CH2 = aC3H5+H 2.000E+13 0.000 6000.00 !Estimated !R273 C2H4+CH2* = aC3H5+H 5.000E+13 0.000 0.00 !Estimated !R274 C2H4+CH3 = C2H3+CH4 2.270E+05 2.000 9200.00 !GRI !R277 C2H4+O2 = C2H3+HO2 4.220E+13 0.000 60800.00 !86TSA/HAM !R280 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/ !R281 C2H5+H = C2H4+H2 2.000E+12 0.000 0.00 !GRI !R282 C2H5+O = CH3+CH2O 1.604E+13 0.000 0.00 !86TSA/HAM !R284 C2H5+O2 = C2H4+HO2 2.000E+10 0.000 0.00 !90BOZ/DEA !R285 C2H5+HO2 = C2H6+O2 3.000E+11 0.000 0.00 !86TSA/HAM !R286 C2H5+HO2 = C2H4+H2O2 3.000E+11 0.000 0.00 !86TSA/HAM !R287 C2H5+HO2 = CH3+CH2O+OH 2.400E+13 0.000 0.00 !86TSA/HAM !R288 C2H5+H2O2 = C2H6+HO2 8.700E+09 0.000 974.00 !86TSA/HAM !R290 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/ !R291 C2H5+C2H3 = aC3H5+CH3 3.90E+32 -5.22 19747.0 !86TSA/HAM RRKM 1 atm !R292 C2H6+H = C2H5+H2 1.15E+08 1.900 7530.00 !GRI !R293 C2H6+O = C2H5+OH 8.98E+07 1.920 5690.00 !GRI !R294 C2H6+OH = C2H5+H2O 3.54E+06 2.120 870.00 !GRI !R295 C2H6+CH2* = C2H5+CH3 4.00E+13 0.000 -550.00 !GRI !R296 C2H6+CH3 = C2H5+CH4 6.14E+06 1.740 10450.00 !GRI !R297 C3H3+H = pC3H4 1.50E+13 0.0 0.0 !Estimated !R298 C3H3+H = aC3H4 2.50E+12 0.0 0.0 !Estimated !R300 C3H3+O2 = CH2CO+HCO 3.00E+10 0.0 2868.0 !88SLA/GUT !R301 C3H3+HO2 = OH+CO+C2H3 8.00E+11 0.0 0.0 !Estimated !R302 C3H3+HO2 = aC3H4+O2 3.00E+11 0.0 0.0 !99DAV/LAW !R303 C3H3+HO2 = pC3H4+O2 2.50E+12 0.0 0.0 !99DAV/LAW !R304 C3H3+HCO = aC3H4+CO 2.50E+13 0.0 0.0 !Estimated !R305 C3H3+HCO = pC3H4+CO 2.50E+13 0.0 0.0 !Estimated !R310 C3H3+C2H2 = C5H5 6.870E+55 -12.5 42025.0 !99MOS/LIN !R311 C3H3+C3H3 => C6H5+H 5.000E+12 0.0 0.0 !97WAN/FRE !R312 C3H3+C3H3 => C6H6 2.000E+12 0.0 0.0 !97WAN/FRE !R315 aC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !99DAV/LAW !R317 aC3H4+H = CH3CCH2 9.46E+42 -9.43 11190.0 !99DAV/LAW RRKM 1 atm !R318 aC3H4+H = aC3H5 1.52E+59 -13.54 26949.0 !99DAV/LAW RRKM 1 atm !R319 aC3H4+O = C2H4+CO 2.00E+07 1.8 1000.0 !98DAV/LAW !R320 aC3H4+OH = C3H3+H2O 5.30E+06 2.0 2000.0 !97WAN/FRE !R321 aC3H4+CH3 = C3H3+CH4 1.30E+12 0.00 7700.0 !87WU/KER !R322 aC3H4+CH3 = iC4H7 4.95E+46 -10.415 22655. !2.37E+11 0.00 4968.0 !Kun updated From Tsang 1973 A*1.5 !R324 pC3H4 = aC3H4 5.15E+60 -13.93 91117.0 !99DAV/LAW RRKM 1 atm !R325 pC3H4+H = aC3H4+H 6.27E+17 -0.91 10079.0 !99DAV/LAW RRKM 1 atm !R326 pC3H4+H = CH3CCH2 1.66E+47 -10.58 13690.0 !99DAV/LAW RRKM 1 atm !R328 pC3H4+H = aC3H5 4.91E+60 -14.37 31644.0 !99DAV/LAW RRKM 1 atm !R329 pC3H4+H = C3H3+H2 1.30E+06 2.0 5500.0 !97WAN/FRE !R330 pC3H4+C3H3 = aC3H4+C3H3 6.14E+06 1.74 10450. !Estimated !R331 pC3H4+O = HCCO+CH3 0.73E+13 0.0 2250.0 !96ADU/BLU# !R332 pC3H4+O = C2H4+CO 1.00E+13 0.0 2250.0 !96ADU/BLU# !R333 pC3H4+OH = C3H3+H2O 1.00E+06 2.0 100.0 !98DAV/LAW !R335 pC3H4+CH3 = C3H3+CH4 1.80E+12 0.0 7700.0 !87WU/KER !R336 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/ !R337 aC3H5+H = aC3H4+H2 1.80E+13 0.00 0.0 !91TSA !R338 aC3H5+O = C2H3CHO+H 6.00E+13 0.00 0.0 !91TSA !R339 aC3H5+OH = C2H3CHO+H+H 4.20E+32 -5.16 30126.0 !91TSA RRKM 1 atm !R340 aC3H5+OH = aC3H4+H2O 6.00E+12 0.00 0.0 !91TSA !R341 aC3H5+O2 = aC3H4+HO2 4.99E+15 -1.40 22428.0 !93BOZ/DEA RRKM 1 atm !R342 aC3H5+O2 = CH3CO+CH2O 1.19E+15 -1.01 20128.0 !93BOZ/DEA RRKM 1 atm !R343 aC3H5+O2 = C2H3CHO+OH 1.82E+13 -0.41 22859.0 !93BOZ/DEA RRKM 1 atm !R344 aC3H5+HO2 = C3H6+O2 2.66E+12 0.00 0.0 !92BAU/COB !R345 aC3H5+HO2 = OH+C2H3+CH2O 6.60E+12 0.00 0.0 !92BAU/COB !R346 aC3H5+HCO = C3H6+CO 6.00E+13 0.00 0.0 !91TSA !R347 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/ !R348 aC3H5+CH3 = aC3H4+CH4 3.00E+12 -0.32 -131.0 !91TSA ! !R349 aC3H5 = CH3CCH2 7.06E+56 -14.08 75868.0 !99DAV/LAW RRKM 1 atm !R352 CH3CCH2+H = pC3H4+H2 3.34E+12 0.00 0.0 !99DAV/LAW !R353 CH3CCH2+O = CH3+CH2CO 6.00E+13 0.00 0.0 !Estimated !R354 CH3CCH2+OH = CH3+CH2CO+H 5.00E+12 0.00 0.0 !Estimated !R355 CH3CCH2+O2 = CH3CO+CH2O 1.00E+11 0.00 0.0 !99DAV/LAW !R356 CH3CCH2+HO2 = CH3+CH2CO+OH 2.00E+13 0.00 0.0 !Estimated !R357 CH3CCH2+HCO = C3H6+CO 9.00E+13 0.00 0.0 !Estimated !R358 CH3CCH2+CH3 = pC3H4+CH4 1.00E+11 0.00 0.0 !99DAV/LAW !R359 CH3CCH2+CH3 = iC4H8 2.00E+13 0.00 0.0 ! PW P !R369 C3H6+H = C2H4+CH3 8.00E+21 -2.39 11180.0 !91TSA RRKM 1 atm !R370 C3H6+H = aC3H5+H2 1.92E+06 2.309 4674 !Kun_HHC, JPC 2009 !R371 C3H6+H = CH3CCH2+H2 4.00E+05 2.50 9790.0 !91TSA !R373 C3H6+O = CH2CO+CH3+H 0.80E+08 1.65 327.0 !91TSA !R374 C3H6+O = C2H3CHO+H+H 0.40E+08 1.65 327.0 !91TSA !R375 C3H6+O = C2H5+HCO 3.50E+07 1.65 -972.0 !91TSA !R376 C3H6+O = aC3H5+OH 1.80E+11 0.70 5880.0 !91TSA !R377 C3H6+O = CH3CCH2+OH 6.00E+10 0.70 7630.0 !91TSA !R379 C3H6+OH = aC3H5+H2O 3.10E+06 2.00 -298.0 !91TSA !R380 C3H6+OH = CH3CCH2+H2O 1.10E+06 2.00 1450.0 !91TSA !R382 C3H6+HO2 = aC3H5+H2O2 9.60E+03 2.60 13910.0 !91TSA !R383 C3H6+CH3 = aC3H5+CH4 4.54E+01 3.268 7152.0 !Kun, CBS-QB3 03.2014 !R384 C3H6+CH3 = CH3CCH2+CH4 8.40E-01 3.50 11660.0 !91TSA !R388 C2H3CHO+H = C2H4+HCO 1.08E+11 0.454 5820.00 != C2H4+H !R389 C2H3CHO+O = C2H3+OH+CO 3.00E+13 0.00 3540.00 != CH2O+O !R390 C2H3CHO+O = CH2O+CH2CO 1.90E+07 1.80 220.00 != C2H4+O !R391 C2H3CHO+OH = C2H3+H2O+CO 3.43E+09 1.18 -447.00 != CH2O+OH !R530 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/ !R531 iC4H7+H = CH3CCH2+CH3 1.30E+45 -8.19 37890.0 ! =(aC3H5+H) TS5 1 atm /2 !R532 iC4H7+O = CH2O+CH3CCH2 9.00E+13 0.00 0.0 ! Estimated !R534 iC4H7+HO2 = CH3CCH2+CH2O+OH 1.00E+13 0.00 0.0 ! Estimated !R535 iC4H7+O2 = CH2O+CH2CO+CH3 1.65E+14 -0.704 20711.0 ! Sum of aC3H5 + O2 !R536 iC4H7+O2 = C2H4+CH2CO+OH 1.65E+14 -0.704 20711.0 ! Sum of aC3H5 + O2 !R538 C4H81+H = C2H4+C2H5 1.60E+22 -2.39 11180.0 != C3H6+H !R539 C4H81+H = C3H6+CH3 3.20E+22 -2.39 11180.0 !Estimated !R555 iC4H8+H = iC4H7+H2 4.36E+06 2.3 4430 !HHC, JPC 2009 !R556 iC4H8+H <=> C3H6+CH3 6.16E+22 -2.538 11629. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 7% err !R557 tC4H9 <=> C3H6+CH3 9.46E+54 -12.991 55931. ! KW; 01-28-16; 1.0E+00 atm !N2; 300-1500K; 40% err !R558 iC4H8+O = CH3+CH3+CH2CO 2.40E+08 1.65 327.0 ! =(C3H6+O) TS5 * 2 due to symmetry !R560 iC4H8+O = iC4H7+OH 1.93E+05 2.50 3640.0 ! =(iC4H10+O)*2/3 TS4 * corrected w symmetry etc !R561 iC4H8+OH = iC4H7+H2O 1.00E+08 1.53 775.0 ! =(iC4H10+OH)*2/3 TS4 * corrected !R562 iC4H8+HO2 = iC4H7+H2O2 1.33E+04 2.55 15500.0 ! =(iC4H10+HO2)*2/3 TS4 * corrected !R563 iC4H8+HO2 = CH2O+C3H6+OH 2.18E+12 0.00 14200.00 ! =(C3H6+HO2) * 2 !R564 iC4H8+O2 = iC4H7+HO2 1.80E+13 0.00 50900.0 ! =(iC4H10+O2)*2/3 TS4 * corrected !R565 iC4H8+CH3 = iC4H7+CH4 8.91E+01 3.218 7035.0 ! Kun 2014 CBS-QB3 !R578 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/ !R580 tC4H9+H = iC4H8+H2 5.42E+12 0.00 0.0 ! TS4 !R581 tC4H9+O = iC4H8+OH 1.80E+14 0.00 0.0 ! TS4 !R583 tC4H9+OH = iC4H8+H2O 1.80E+13 0.00 0.0 ! TS4 !R584 tC4H9+O2 = iC4H8+HO2 4.80E+11 0.00 0.0 ! TS4 !R586 tC4H9+CH3 = iC4H8+CH4 3.80E+15 -1.00 0.0 ! TS4 !R593 C6H5 + CH3 = C6H5CH3 1.380E+13 0.000 46.0 ! 99-TOK-LIN (added 5/2) !R594 C6H5CH3 + O2 = C6H5CH2 + HO2 3.000E+14 0.000 42992.00 ! 98-ENG-FIT !R595 C6H5CH3 + OH = C6H5CH2 + H2O 1.620E+13 0.000 2770.00 ! 05-VAS-DAV !R597 C6H5CH3 + H = C6H5CH2 + H2 1.259E+14 0.000 8359.00 ! 90-HIP-REI !R598 C6H5CH3 + H = C6H6 + CH3 1.930E+06 2.170 4163.00 ! 01-TOK-LIN (added 5/2) !R600 C6H5CH3 + CH3 = C6H5CH2 + CH4 3.160E+11 0.000 9500.00 ! 76-KER-PAR !R601 C6H5CH3 + C6H5 = C6H5CH2 + C6H6 2.103E+12 0.000 4400.00 ! 88-FAH-STE !R602 C6H5CH3 + HO2 = C6H5CH2 + H2O2 3.975E+11 0.000 14069.00 ! 94-BAULCH !R604 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/ !R605 C6H5CH2 + H = C6H5 + CH3 1.500E+66 -13.940 64580.00 ! RRKM at 1 atm, !R606 C6H5CH2 + O = C6H5CHO + H 4.000E+14 0.000 0.00 ! (90a-HIP-REI) !R607 C6H5CH2 + HO2 = C6H5CHO + H + OH 5.000E+12 0.000 0.00 ! 90a-HIP-REI !R610 C6H5 + HCO = C6H5CHO 1.000E+13 0.000 0.00 ! Est. !R611 C6H5CHO = C6H5CO + H 3.980E+15 0.000 86900.00 ! 86-GRE,Eamodified !R612 C6H5CHO + O2 = C6H5CO + HO2 1.020E+13 0.000 38950.00 ! est. Tsang !R613 C6H5CHO + OH = C6H5CO + H2O 2.350E+10 0.730 -1110.00 ! est.,(CH3CHO+OH) !R614 C6H5CHO + H = C6H5CO + H2 4.100E+09 1.160 2400.00 ! est.,(CH3CHO+H). !R615 C6H5CHO + H = C6H6 + HCO 1.930E+06 2.170 4163.00 ! est.,(C6H5CH3 + H = C6H6 + CH3) !R616 C6H5CHO + O = C6H5CO + OH 5.800E+12 0.000 1800.00 ! est.,(CH3CHO+O) !R617 C6H5CHO + C6H5CH2 = C6H5CO + C6H5CH3 2.000E-06 5.600 2460.00 ! est.(C6H5CHO + CH3) !R618 C6H5CHO + CH3 = C6H5CO + CH4 2.000E-06 5.600 2460.00 ! est.(CH3CHO+CH3). !R619 C6H5CHO + C6H5 = C6H5CO + C6H6 2.103E+12 0.000 4400.00 ! est.(C6H5CH3+C6H5) !R620 C6H5CO + H2O2 = C6H5CHO + HO2 1.800E+11 0.000 8226.00 ! est.(CH3CO+H2O2 = CH3CHO+HO2) !R628 C6H5CO = C6H5 + CO 5.270E+14 0.000 29013.00 ! 00-NAM-LIN (rep 5/1) !R629 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/ !R630 C6H6 + OH = C6H5 + H2O 3.985E+05 2.286 1058.00 ! Fit,AJ !R632 C6H6 + O = C6H5O + H 1.390E+13 0.000 4910.00 ! 50% split 82-NIC-GUM !R633 C6H6 + O = C5H5 + HCO 1.390E+13 0.000 4530.00 ! 50% split based on McKinnon !R634 C6H5 + H2 = C6H6 + H 5.707E+04 2.430 6273.00 ! 97-MEB-LIN !R637 C6H5 + O2 = C6H5O + O 2.600E+13 0.000 6120.00 ! 94-FRA-HER !R638 C6H5 + O2 = C6H4O2 + H 3.000E+13 0.000 8980.00 ! 94-FRA-HER !R639 C6H5 + O = C5H5 + CO 1.000E+14 0.000 0.00 ! 94-FRA-HER !R640 C6H5 + OH = C6H5O + H 3.000E+13 0.000 0.00 ! Est. !R641 C6H5 + HO2 = C6H5O + OH 3.000E+13 0.000 0.00 ! Est. !R642 C6H5 + HO2 = C6H6 + O2 1.000E+12 0.000 0.00 ! Estimated, 10/01 !R643 C6H5 + CH4 = C6H6 + CH3 3.890E-03 4.570 5256.00 ! 99-TOK-LIN (added 5/1) !R644 C6H5 + C2H6 = C6H6 + C2H5 2.100E+11 0.000 4443.00 ! 01-PAR-LIN (added 5/2) !R645 C6H5 + CH2O = C6H6 + HCO 8.550E+04 2.190 38.00 ! 00-CHO-LIN (added 5/1) !R646 C6H4O2 = C5H4O + CO 7.400E+11 0.000 59000.00 ! 94-FRA-HER !R648 C6H4O2 + O = 2CO + C2H2 + CH2CO 3.000E+13 0.000 5000.00 ! est. HW, ?? !R649 C6H5O + H = C5H5 + HCO 1.000E+13 0.000 12000.00 ! added 9/25 !R650 C6H5O + H = C5H6 + CO 5.000E+13 0.000 0.00 ! added 9/25 !R651 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) !R652 C6H5O + O = C6H4O2 + H 2.600E+10 0.470 795.00 ! MEB-LIN-95 (added 9/23) !R660 C5H6 + H = C2H2 + aC3H5 7.740E+36 -6.180 32890.00 ! 98-ZHO-BOZ !R661 C5H6 + H = C5H5 + H2 3.030E+08 1.710 5590.00 ! 02-MOS-LIN !R662 C5H6 + O = C5H5 + OH 4.770E+04 2.710 1106.00 ! 98-ZHO-BOZ est. !R666 C5H6 + OH = C5H5 + H2O 3.080E+06 2.000 0.00 ! 98-ZHO-BOZ est. !R667 C5H6 + HO2 = C5H5 + H2O2 1.100E+04 2.600 12900.00 ! 98-ZHO-BOZ est. !R668 C5H6 + O2 = C5H5 + HO2 4.000E+13 0.000 37150.00 ! 98-ZHO-BOZ est. !R669 C5H6 + HCO = C5H5 + CH2O 1.080E+08 1.900 16000.00 ! 98-ZHO-BOZ est. !R670 C5H6 + CH3 = C5H5 + CH4 0.180E+00 4.000 0.00 ! 98-ZHO-BOZ est. !R671 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/ !R674 C5H5 + O = C5H4O + H 5.810E+13 -0.020 20.00 ! 98-ZHO-BOZ !R682 C5H5 + O2 = C5H4O + OH 1.800E+12 0.080 18000.00 ! RRKM 1 atm !R694 C5H4O = 2C2H2+ CO 6.200E+41 -7.870 98700.00 ! RRKM (10/18) !R696 C5H4O + O = CO + HCO + C3H3 6.200E+08 1.450 -858.00 ! Est. HW = C4H6 + O !R703 aC3H5+iC4H7=aC3H4+iC4H8 8.40E+10 0.00 -260. ! h transfer est. !R704 aC3H5+iC4H8=C3H6+iC4H7 56.58 3.51 15380.0 !Kun CBS-QB3 March 2014 !R705 aC3H5+aC3H5=aC3H4+C3H6 8.40E+10 0.00 -260. ! h transfer est. !R716 iC4H7+H=aC3H4+CH4 6.31E+13 0.0 0.0 ! !R717 iC4H7+aC3H5=iC4H8+pC3H4 1.00E+12 0.0 0.0 ! !R720 iC4H7+aC3H4=>C6H6+H2+CH3 3.00E+13 0.0 9000.0 ! Hidaka et al. 2009 !R721 iC4H7+pC3H4=>C6H5CH3+H2+H 2.00E+13 0.0 10000.0 !est. !R722 aC3H5+C3H6=>C5H6+H2+CH3 2.00E+13 0.0 11000.0 !est. END