forked from ZmengXu/chemicalMechanisms
-
Notifications
You must be signed in to change notification settings - Fork 0
/
chem.inp
1245 lines (1244 loc) · 38.7 KB
/
chem.inp
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
! LUO Z., SOM S., SARATHY S.M., PLOMER M., PITZ W.J., LONGMAN D.E., LU T.F.,
! "DEVELOPMENT AND VALIDATION OF AN N-DODECANE SKELETAL MECHANISM FOR DIESEL SPRAY-COMBUSTION APPLICATIONS,"
! COMBUST. THEORY MODEL., DOI: 10.1080/13647830.2013.872807, 2014.
ELEMENTS
C H N O AR HE
END
SPECIES
H H2 O O2
OH H2O N2 HO2
H2O2 CO CO2 CH2O
HCO CH3O CH4 CH3
C2H6 C2H5 C2H4 C2H3
C2H2 CH3CHO CH3CO CH2CHO
CH2CO HCCO C2H5O C2H3O1-2
CH3COCH2 C2H3CHO C2H3CO C2H5CHO
C3H8 NC3H7 C3H6 C3H5-A
C3H4-A C3H5O NC3H7O2 C4H10
C4H8-1 PC4H9 C4H71-3 C4H6
PC4H9O2 C4H7O C4H8OOH1-3 C4H8OOH1-3O2
NC4KET13 NC3H7CHO NC3H7CO C5H11-1
C6H13-1 C6H12-1 NC4H9CHO NC4H9CO
NC3H7COCH2 C7H15-1 C7H14-1 C7H15O2-1
C7H14OOH1-3 NC5H11CHO NC5H11CO NC4H9COCH2
C4H7OOH1-4 C4H7O1-4 C12H26 C12H25-2
C12H25-3 C12H25-5 C12H25-6 C9H19-1
C8H17-1 C12H24-5 C10H20-1 C9H18-1
C8H16-1 C12H25O2-2 C12H25O2-5 C12H25O2-6
C8H17O2-1 C12OOH2-4 C12OOH5-3 C12OOH5-7
C12OOH6-4 C12OOH2-4O2 C12OOH5-3O2 C12OOH5-7O2
C12OOH6-4O2 C12O2-4 C12O4-6 C12O5-7
C12KET2-4 C12KET5-3 C12KET5-7 C12KET6-4
C12KET6-8 C8H17COCH2 C7H15COCH2 C6H13COCH2
C5H11COCH2 NC8H17CHO NC6H13CHO NC8H17CO
C9H17 C8H15
END
REACTIONS
!R1
H + O2<=>O + OH 3.547E+15 -0.406 1.660E+04
REV/ 1.027E+13 -0.015 -1.330E+02 /
!R2
O+H2<=>H + OH 5.080E+04 2.670 6.292E+03
REV/ 2.637E+04 2.651 4.880E+03 /
!R3
OH+H2<=>H+H2O 2.160E+08 1.510 3.430E+03
REV/ 2.290E+09 1.404 1.832E+04 /
!R4
O+H2O<=>OH + OH 2.970E+06 2.020 1.340E+04
REV/ 1.454E+05 2.107 -2.904E+03 /
!R5
H2+M<=>H+H+M 4.577E+19 -1.400 1.044E+05
REV/ 1.145E+20 -1.676 8.200E+02 /
H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/
!R6
O2+M<=>O+O+M 4.420E+17 -0.634 1.189E+05
REV/ 6.165E+15 -0.500 0.000E+00 /
H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ CH4/2/ C2H6/3/
!R7
OH+M<=>O+H+M 9.780E+17 -0.743 1.021E+05
REV/ 4.714E+18 -1.000 0.000E+00 /
H2/2.5/ H2O/12/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R8
H2O+M<=>H + OH+M 1.907E+23 -1.830 1.185E+05
REV/ 4.500E+22 -2.000 0.000E+00 /
H2/.73/ H2O/12/ CH4/2/ C2H6/3/
!R9
H + O2(+M)<=>HO2(+M) 1.475E+12 0.600 0.000E+00
LOW / 3.4820E+16 -4.1100E-01 -1.1150E+03 /
TROE / 5.0000E-01 1.0000E-30 1.0000E+30 1.0000E+10 / !TROE FALL-OFF REACTION
H2/1.3/ H2O/14/ CO/1.9/ CO2/3.8/ CH4/2/ C2H6/3/
!R10
HO2+H<=>H2 + O2 1.660E+13 0.000 8.230E+02
REV/ 3.166E+12 0.348 5.551E+04 /
!R11
HO2+H<=>OH + OH 7.079E+13 0.000 2.950E+02
REV/ 2.028E+10 0.720 3.684E+04 /
!R12
HO2+O<=>OH + O2 3.250E+13 0.000 0.000E+00
REV/ 3.217E+12 0.329 5.328E+04 /
!R13
HO2 + OH<=>H2O + O2 1.973E+10 0.962 -3.284E+02
REV/ 3.989E+10 1.204 6.925E+04 /
!R14
H2O2 + O2<=>HO2+HO2 1.136E+16 -0.347 4.973E+04
REV/ 1.030E+14 0.000 1.104E+04 /
DUP
!R15
H2O2 + O2<=>HO2+HO2 2.141E+13 -0.347 3.728E+04
REV/ 1.940E+11 0.000 -1.409E+03 /
DUP
!R16
H2O2(+M)<=>OH + OH(+M) 2.951E+14 0.000 4.843E+04
LOW / 1.2020E+17 0.0000E+00 4.5500E+04 /
TROE / 5.0000E-01 1.0000E-30 1.0000E+30 1.0000E+10 / !TROE FALL-OFF REACTION
H2/2.5/ H2O/12/ CO/1.9/ CO2/3.8/ CH4/2/ C2H6/3/
!R17
H2O2+H<=>H2O + OH 2.410E+13 0.000 3.970E+03
REV/ 1.265E+08 1.310 7.141E+04 /
!R18
H2O2+H<=>H2+HO2 2.150E+10 1.000 6.000E+03
REV/ 3.716E+07 1.695 2.200E+04 /
!R19
H2O2+O<=>OH+HO2 9.550E+06 2.000 3.970E+03
REV/ 8.568E+03 2.676 1.856E+04 /
!R20
H2O2 + OH<=>H2O+HO2 2.000E+12 0.000 4.272E+02
REV/ 3.665E+10 0.589 3.132E+04 /
DUP
!R21
H2O2 + OH<=>H2O+HO2 1.700E+18 0.000 2.941E+04
REV/ 3.115E+16 0.589 6.030E+04 /
DUP
!R22
CO+O(+M)<=>CO2(+M) 1.800E+10 0.000 2.384E+03
LOW / 1.3500E+24 -2.7880E+00 4.1910E+03 / !LINDEMANN FALL-OFF REACTION
H2/2/ O2/6/ H2O/6/ CO/1.5/ CO2/3.5/ CH4/2/ C2H6/3/
!R23
CO + O2<=>CO2+O 1.050E+12 0.000 4.254E+04
REV/ 8.035E+15 -0.800 5.123E+04 /
!R24
CO + OH<=>CO2+H 2.230E+05 1.890 -1.158E+03
REV/ 5.896E+11 0.699 2.426E+04 /
!R25
CO+HO2<=>CO2 + OH 3.010E+13 0.000 2.300E+04
REV/ 2.280E+16 -0.470 8.497E+04 /
!R26
HCO+M<=>H+CO+M 4.750E+11 0.660 1.487E+04
REV/ 3.582E+10 1.041 -4.573E+02 /
H2/2/ H2O/12/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R27
HCO + O2<=>CO+HO2 7.580E+12 0.000 4.100E+02
REV/ 1.198E+12 0.309 3.395E+04 /
!R28
HCO+H<=>CO+H2 7.340E+13 0.000 0.000E+00
REV/ 2.212E+12 0.656 8.823E+04 /
!R29
HCO+O<=>CO + OH 3.020E+13 0.000 0.000E+00
REV/ 4.725E+11 0.638 8.682E+04 /
!R30
HCO+O<=>CO2+H 3.000E+13 0.000 0.000E+00
REV/ 1.241E+18 -0.553 1.122E+05 /
!R31
HCO + OH<=>CO+H2O 1.020E+14 0.000 0.000E+00
REV/ 3.259E+13 0.551 1.031E+05 /
!R32
HCO+CH3<=>CH4+CO 2.650E+13 0.000 0.000E+00
REV/ 7.286E+14 0.211 8.977E+04 /
!R33
HCO+HO2<=>CH2O + O2 2.499E+14 -0.061 1.392E+04
REV/ 8.070E+15 0.000 5.342E+04 /
!R34
HCO+HO2<=>CO2+H + OH 3.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
!R35
CH2O+CO<=>HCO+HCO 9.186E+13 0.370 7.304E+04
REV/ 1.800E+13 0.000 0.000E+00 /
!R36
HCO+HCO<=>H2+CO+CO 3.000E+12 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
!R37
HCO+H(+M)<=>CH2O(+M) 1.090E+12 0.480 -2.600E+02
LOW / 1.3500E+24 -2.5700E+00 1.4250E+03 /
TROE / 7.8240E-01 2.7100E+02 2.7550E+03 6.5700E+03 / !TROE FALL-OFF REACTION
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R38
CO+H2(+M)<=>CH2O(+M) 4.300E+07 1.500 7.960E+04
LOW / 5.0700E+27 -3.4200E+00 8.4348E+04 /
TROE / 9.3200E-01 1.9700E+02 1.5400E+03 1.0300E+04 / !TROE FALL-OFF REACTION
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R39
CH2O + OH<=>HCO+H2O 7.820E+07 1.630 -1.055E+03
REV/ 4.896E+06 1.811 2.903E+04 /
!R40
CH2O+H<=>HCO+H2 5.740E+07 1.900 2.740E+03
REV/ 3.390E+05 2.187 1.793E+04 /
!R41
CH2O+O<=>HCO + OH 6.260E+09 1.150 2.260E+03
REV/ 1.919E+07 1.418 1.604E+04 /
!R42
CH2O+CH3<=>HCO+CH4 3.830E+01 3.360 4.312E+03
REV/ 2.063E+02 3.201 2.104E+04 /
!R43
CH2O+HO2<=>HCO+H2O2 7.100E-03 4.517 6.580E+03
REV/ 2.426E-02 4.108 5.769E+03 /
!R44
CH3O(+M)<=>CH2O+H(+M) 6.800E+13 0.000 2.617E+04
LOW / 1.8670E+25 -3.0000E+00 2.4307E+04 /
TROE / 9.0000E-01 2.5000E+03 1.3000E+03 1.0000E+99 / !TROE FALL-OFF REACTION
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R45
CH3O + O2<=>CH2O+HO2 4.380E-19 9.500 -5.501E+03
REV/ 1.416E-20 9.816 2.108E+04 /
!R46
CH3O+CH3<=>CH2O+CH4 1.200E+13 0.000 0.000E+00
REV/ 6.749E+13 0.218 8.281E+04 /
!R47
CH3O+H<=>CH2O+H2 2.000E+13 0.000 0.000E+00
REV/ 1.233E+11 0.664 8.127E+04 /
!R48
CH3O+HO2<=>CH2O+H2O2 3.010E+11 0.000 0.000E+00
REV/ 1.074E+12 -0.031 6.527E+04 /
!R49
CH3+H(+M)<=>CH4(+M) 1.270E+16 -0.600 3.830E+02
LOW / 2.4770E+33 -4.7600E+00 2.4440E+03 /
TROE / 7.8300E-01 7.4000E+01 2.9400E+03 6.9600E+03 / !TROE FALL-OFF REACTION
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R50
CH4+H<=>CH3+H2 6.140E+05 2.500 9.587E+03
REV/ 6.730E+02 2.946 8.047E+03 /
!R51
CH4 + OH<=>CH3+H2O 5.830E+04 2.600 2.190E+03
REV/ 6.776E+02 2.940 1.554E+04 /
!R52
CH4+O<=>CH3 + OH 1.020E+09 1.500 8.600E+03
REV/ 5.804E+05 1.927 5.648E+03 /
!R53
CH4+HO2<=>CH3+H2O2 1.130E+01 3.740 2.101E+04
REV/ 7.166E+00 3.491 3.468E+03 /
!R54
CH3 + OH<=>CH2O+H2 8.000E+09 0.500 -1.755E+03
REV/ 1.066E+12 0.322 6.821E+04 /
!R55
CH3 + OH<=>CH3O+H 6.943E+07 1.343 1.120E+04
REV/ 1.500E+12 0.500 -1.100E+02 /
!R56
CH3+HO2<=>CH3O + OH 1.000E+12 0.269 -6.875E+02
REV/ 6.190E+12 0.147 2.455E+04 /
!R57
CH3+HO2<=>CH4 + O2 1.160E+05 2.230 -3.022E+03
REV/ 2.018E+07 2.132 5.321E+04 /
!R58
CH3+O<=>CH2O+H 5.540E+13 0.050 -1.360E+02
REV/ 3.830E+15 -0.147 6.841E+04 /
!R59
CH3 + O2<=>CH3O+O 7.546E+12 0.000 2.832E+04
REV/ 4.718E+14 -0.451 2.880E+02 /
!R60
CH3 + O2<=>CH2O + OH 2.641E+00 3.283 8.105E+03
REV/ 5.285E-01 3.477 5.992E+04 /
!R61
CH3+CH3(+M)<=>C2H6(+M) 9.214E+16 -1.170 6.358E+02
LOW / 1.1350E+36 -5.2460E+00 1.7050E+03 /
TROE / 4.0500E-01 1.1200E+03 6.9600E+01 1.0000E+10 / !TROE FALL-OFF REACTION
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R62
C2H5+H(+M)<=>C2H6(+M) 5.210E+17 -0.990 1.580E+03
LOW / 1.9900E+41 -7.0800E+00 6.6850E+03 /
TROE / 8.4200E-01 1.2500E+02 2.2190E+03 6.8820E+03 / !TROE FALL-OFF REACTION
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R63
C2H6+H<=>C2H5+H2 1.150E+08 1.900 7.530E+03
REV/ 1.062E+04 2.582 9.760E+03 /
!R64
C2H6+O<=>C2H5 + OH 3.550E+06 2.400 5.830E+03
REV/ 1.702E+02 3.063 6.648E+03 /
!R65
C2H6 + OH<=>C2H5+H2O 1.480E+07 1.900 9.500E+02
REV/ 1.450E+04 2.476 1.807E+04 /
!R66
C2H6 + O2<=>C2H5+HO2 6.030E+13 0.000 5.187E+04
REV/ 2.921E+10 0.334 -5.930E+02 /
!R67
C2H6+CH3<=>C2H5+CH4 1.510E-07 6.000 6.047E+03
REV/ 1.273E-08 6.236 9.817E+03 /
!R68
C2H6+HO2<=>C2H5+H2O2 3.460E+01 3.610 1.692E+04
REV/ 1.849E+00 3.597 3.151E+03 /
!R69
C2H4+H(+M)<=>C2H5(+M) 1.081E+12 0.454 1.822E+03
LOW / 1.2000E+42 -7.6200E+00 6.9700E+03 /
TROE / 9.7500E-01 2.1000E+02 9.8400E+02 4.3740E+03 / !TROE FALL-OFF REACTION
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R70
C2H5+C2H3<=>C2H4+C2H4 6.859E+11 0.110 -4.300E+03
REV/ 4.820E+14 0.000 7.153E+04 /
!R71
CH3+C2H5<=>CH4+C2H4 1.180E+04 2.450 -2.921E+03
REV/ 2.390E+06 2.400 6.669E+04 /
!R72
C2H5+H<=>CH3+CH3 9.690E+13 0.000 2.200E+02
REV/ 2.029E+09 1.028 1.051E+04 /
!R73
C2H5+H<=>C2H4+H2 2.000E+12 0.000 0.000E+00
REV/ 4.440E+11 0.396 6.807E+04 /
!R74
C2H5+O<=>CH3CHO+H 1.100E+14 0.000 0.000E+00
REV/ 1.033E+17 -0.500 7.742E+04 /
!R75
C2H5+HO2<=>C2H5O + OH 1.100E+13 0.000 0.000E+00
REV/ 9.680E+15 -0.723 2.765E+04 /
!R76
C2H5O + O2<=>CH3CHO+HO2 4.280E+10 0.000 1.097E+03
REV/ 1.322E+08 0.615 3.413E+04 /
!R77
C2H5O<=>CH3+CH2O 1.321E+20 -2.018 2.075E+04
REV/ 3.000E+11 0.000 6.336E+03 /
!R78
C2H5O<=>CH3CHO+H 5.428E+15 -0.687 2.223E+04
REV/ 8.000E+12 0.000 6.400E+03 /
!R79
C2H5 + O2<=>C2H4+HO2 7.561E+14 -1.010 4.749E+03
REV/ 8.802E+14 -0.962 1.813E+04 /
DUP
!R80
C2H5 + O2<=>C2H4+HO2 4.000E-01 3.880 1.362E+04
REV/ 4.656E-01 3.928 2.700E+04 /
DUP
!R81
C2H5 + O2<=>CH3CHO + OH 8.265E+02 2.410 5.285E+03
REV/ 2.247E+03 2.301 6.597E+04 /
!R82
C2H3O1-2<=>CH3CO 8.500E+14 0.000 1.400E+04
REV/ 1.002E+14 0.041 4.871E+04 /
!R83
C2H3O1-2<=>CH2CHO 1.000E+14 0.000 1.400E+04
REV/ 1.245E+15 -0.375 4.401E+04 /
!R84
CH3CHO<=>CH3+HCO 7.687E+20 -1.342 8.695E+04
REV/ 1.750E+13 0.000 0.000E+00 /
!R85
CH3CHO+H<=>CH3CO+H2 2.370E+13 0.000 3.642E+03
REV/ 1.639E+10 0.633 1.760E+04 /
!R86
CH3CHO+O<=>CH3CO + OH 5.940E+12 0.000 1.868E+03
REV/ 2.133E+09 0.614 1.441E+04 /
!R87
CH3CHO + OH<=>CH3CO+H2O 3.370E+12 0.000 -6.190E+02
REV/ 2.472E+10 0.527 2.823E+04 /
!R88
CH3CHO + O2<=>CH3CO+HO2 3.010E+13 0.000 3.915E+04
REV/ 1.092E+11 0.285 -1.588E+03 /
!R89
CH3CHO+CH3<=>CH3CO+CH4 7.080E-04 4.580 1.966E+03
REV/ 4.468E-04 4.767 1.746E+04 /
!R90
CH3CHO+HO2<=>CH3CO+H2O2 3.010E+12 0.000 1.192E+04
REV/ 1.205E+12 -0.062 9.877E+03 /
!R91
CH3CHO + OH<=>CH2CHO+H2O 1.720E+05 2.400 8.150E+02
REV/ 1.332E+05 2.511 2.495E+04 /
!R92
CH3CO(+M)<=>CH3+CO(+M) 3.000E+12 0.000 1.672E+04
LOW / 1.2000E+15 0.0000E+00 1.2518E+04 / !LINDEMANN FALL-OFF REACTION
!R93
CH3CO+H<=>CH2CO+H2 2.000E+13 0.000 0.000E+00
REV/ 1.037E+13 0.201 6.056E+04 /
!R94
CH3CO+O<=>CH2CO + OH 2.000E+13 0.000 0.000E+00
REV/ 5.381E+12 0.182 5.914E+04 /
!R95
CH3CO+CH3<=>CH2CO+CH4 5.000E+13 0.000 0.000E+00
REV/ 2.364E+16 -0.245 6.210E+04 /
!R96
CH2CHO<=>CH2CO+H 4.071E+15 -0.342 5.060E+04
REV/ 5.000E+13 0.000 1.230E+04 /
!R97
CH2CHO + O2<=>CH2O+CO + OH 8.950E+13 -0.600 1.012E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!R98
CH2CO+H<=>CH3+CO 1.100E+13 0.000 3.400E+03
REV/ 2.400E+12 0.000 4.020E+04 /
!R99
CH2CO+H<=>HCCO+H2 2.000E+14 0.000 8.000E+03
REV/ 1.434E+11 0.470 4.520E+03 /
!R100
CH2CO+O<=>HCCO + OH 1.000E+13 0.000 8.000E+03
REV/ 3.723E+09 0.452 3.108E+03 /
!R101
CH2CO + OH<=>HCCO+H2O 1.000E+13 0.000 2.000E+03
REV/ 7.604E+10 0.365 1.341E+04 /
!R102
HCCO + OH<=>H2+CO+CO 1.000E+14 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
!R103
HCCO+O<=>H+CO+CO 8.000E+13 0.000 0.000E+00
REV/ 0.000E+00 0.000 0.000E+00 /
!R104
HCCO + O2<=>OH+CO+CO 4.200E+10 0.000 8.500E+02
REV/ 0.000E+00 0.000 0.000E+00 /
!R105
C2H3+H(+M)<=>C2H4(+M) 1.360E+14 0.173 6.600E+02
LOW / 1.4000E+30 -3.8600E+00 3.3200E+03 /
TROE / 7.8200E-01 2.0750E+02 2.6630E+03 6.0950E+03 / !TROE FALL-OFF REACTION
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R106
C2H4(+M)<=>C2H2+H2(+M) 8.000E+12 0.440 8.877E+04
LOW / 1.5800E+51 -9.3000E+00 9.7800E+04 /
TROE / 7.3500E-01 1.8000E+02 1.0350E+03 5.4170E+03 / !TROE FALL-OFF REACTION
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R107
C2H4+H<=>C2H3+H2 5.070E+07 1.930 1.295E+04
REV/ 1.602E+04 2.436 5.190E+03 /
!R108
C2H4+O<=>CH3+HCO 8.564E+06 1.880 1.830E+02
REV/ 3.297E+02 2.602 2.614E+04 /
!R109
C2H4+O<=>CH2CHO+H 4.986E+06 1.880 1.830E+02
REV/ 1.541E+09 1.201 1.878E+04 /
!R110
C2H4 + OH<=>C2H3+H2O 1.800E+06 2.000 2.500E+03
REV/ 6.029E+03 2.400 9.632E+03 /
!R111
C2H4+CH3<=>C2H3+CH4 6.620E+00 3.700 9.500E+03
REV/ 1.908E+00 3.760 3.280E+03 /
!R112
C2H4 + O2<=>C2H3+HO2 4.000E+13 0.000 5.820E+04
REV/ 2.0E+10 0.158 -4.249E+03 / ! WJP: KR FROM THERMO TOO HIGH AT 300K. LOWERED TO 3.E13 FROM HTTP://KINETICS.NIST.GOV/KINETICS/DETAIL?ID=1986TSA/HAM1087:195
!R113
C2H2+H(+M)<=>C2H3(+M) 5.600E+12 0.000 2.400E+03
LOW / 3.8000E+40 -7.2700E+00 7.2200E+03 /
TROE / 7.5100E-01 9.8500E+01 1.3020E+03 4.1670E+03 / !TROE FALL-OFF REACTION
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R114
C2H3 + O2<=>C2H2+HO2 2.120E-06 6.000 9.484E+03
REV/ 1.087E-05 5.905 2.403E+04 /
!R115
C2H3 + O2<=>CH2O+HCO 8.500E+28 -5.312 6.500E+03
REV/ 3.994E+27 -4.883 9.345E+04 /
!R116
C2H3 + O2<=>CH2CHO+O 5.500E+14 -0.611 5.260E+03
REV/ 3.000E+18 -1.386 1.630E+04 /
!R117
CH3+C2H3<=>CH4+C2H2 3.920E+11 0.000 0.000E+00
REV/ 3.497E+14 -0.193 7.078E+04 /
!R118
C2H3+H<=>C2H2+H2 9.640E+13 0.000 0.000E+00
REV/ 9.427E+13 0.253 6.924E+04 /
!R119
C2H3 + OH<=>C2H2+H2O 5.000E+12 0.000 0.000E+00
REV/ 5.184E+13 0.147 8.413E+04 /
!R120
C2H2 + O2<=>HCCO + OH 2.000E+08 1.500 3.010E+04
REV/ 2.039E+06 1.541 3.227E+04 /
!R121
C2H2+O<=>HCCO+H 1.350E+07 2.000 1.900E+03
REV/ 4.755E+07 1.650 2.080E+04 /
!R122
C2H2 + OH<=>CH2CO+H 3.236E+13 0.000 1.200E+04
REV/ 3.061E+17 -0.802 3.579E+04 /
!R123
C2H2 + OH<=>CH3+CO 4.830E-04 4.000 -2.000E+03
REV/ 3.495E-06 4.638 5.212E+04 /
!R124
CH3COCH2<=>CH2CO+CH3 1.000E+14 0.000 3.100E+04
REV/ 1.000E+11 0.000 6.000E+03 /
!R125
C2H3CHO<=>C2H3+HCO 2.003E+24 -2.135 1.034E+05
REV/ 1.810E+13 0.000 0.000E+00 /
!R126
C2H3CHO+H<=>C2H3CO+H2 1.340E+13 0.000 3.300E+03
REV/ 3.311E+10 0.613 2.268E+04 /
!R127
C2H3CHO+O<=>C2H3CO + OH 5.940E+12 0.000 1.868E+03
REV/ 7.618E+09 0.594 1.984E+04 /
!R128
C2H3CHO + OH<=>C2H3CO+H2O 9.240E+06 1.500 -9.620E+02
REV/ 2.420E+05 2.007 3.331E+04 /
!R129
C2H3CHO + O2<=>C2H3CO+HO2 1.005E+13 0.000 4.070E+04
REV/ 1.302E+11 0.265 5.391E+03 /
!R130
C2H3CHO+HO2<=>C2H3CO+H2O2 3.010E+12 0.000 1.192E+04
REV/ 4.303E+12 -0.082 1.530E+04 /
!R131
C2H3CHO+CH3<=>C2H3CO+CH4 2.608E+06 1.780 5.911E+03
REV/ 5.878E+06 1.947 2.683E+04 /
!R132
C2H3CHO+C2H3<=>C2H3CO+C2H4 1.740E+12 0.000 8.440E+03
REV/ 1.000E+13 0.000 2.800E+04 /
!R133
C2H3CO<=>C2H3+CO 1.370E+21 -2.179 3.941E+04
REV/ 1.510E+11 0.000 4.810E+03 /
!R134
C2H5CHO<=>C2H5+HCO 1.496E+27 -3.205 8.704E+04
REV/ 1.810E+13 0.000 0.000E+00 /
!R135
C3H8(+M)<=>CH3+C2H5(+M) 1.290E+37 -5.840 9.738E+04
LOW / 5.6400E+74 -1.5740E+01 9.8714E+04 /
TROE / 3.1000E-01 5.0000E+01 3.0000E+03 9.0000E+03 / !TROE FALL-OFF REACTION
H2/2/ H2O/6/ CO/1.5/ CO2/2/ CH4/2/ C2H6/3/
!R136
C3H8<=>NC3H7+H 3.750E+17 -0.357 1.012E+05
REV/ 1.000E+14 0.000 0.000E+00 /
!R137
C3H8 + O2<=>NC3H7+HO2 6.000E+13 0.000 5.229E+04
REV/ 3.354E+10 0.285 -5.900E+01 /
!R138
H+C3H8<=>H2+NC3H7 1.330E+06 2.540 6.756E+03
REV/ 1.418E+02 3.173 9.096E+03 /
!R139
C3H8+O<=>NC3H7 + OH 3.710E+06 2.400 5.505E+03
REV/ 2.053E+02 3.014 6.433E+03 /
!R140
C3H8 + OH<=>NC3H7+H2O 1.054E+10 0.970 1.586E+03
REV/ 1.191E+07 1.497 1.882E+04 /
!R141
C3H8+HO2<=>NC3H7+H2O2 8.100E+04 2.500 1.669E+04
REV/ 4.995E+03 2.438 3.030E+03 /
!R142
CH3+C3H8<=>CH4+NC3H7 9.040E-01 3.650 7.154E+03
REV/ 8.791E-02 3.837 1.103E+04 /
!R143
C2H3+C3H8<=>C2H4+NC3H7 1.000E+11 0.000 1.040E+04
REV/ 1.310E+11 0.000 1.780E+04 /
!R144
C2H5+C3H8<=>C2H6+NC3H7 1.000E+11 0.000 1.040E+04
REV/ 3.630E+10 0.000 9.934E+03 /
!R145
C3H8+C3H5-A<=>NC3H7+C3H6 7.940E+11 0.000 2.050E+04
REV/ 5.372E+16 -1.330 1.340E+04 /
!R146
NC3H7<=>CH3+C2H4 9.24E10 0.87 3.05E04
!R147
NC3H7<=>H+C3H6 4.14E12 0.17 3.56E04
!R148
NC3H7 + O2<=>C3H6+HO2 3.000E-19 0.000 3.000E+03
REV/ 2.000E-19 0.000 1.750E+04 /
!R149
C3H6<=>C2H3+CH3 2.730E+62 -13.280 1.232E+05
REV/ 6.822E+53 -11.779 2.055E+04 /
!R150
C3H6<=>C3H5-A+H 2.010E+61 -13.260 1.185E+05
REV/ 2.041E+61 -13.520 3.061E+04 /
!R151
C3H6+O<=>C2H5+HCO 1.580E+07 1.760 -1.216E+03
REV/ 9.188E+01 2.725 2.311E+04 /
!R152
C3H6+O<=>CH2CO+CH3+H 2.500E+07 1.760 7.600E+01
REV/ 0.000E+00 0.000 0.000E+00 /
!R153
C3H6+O<=>C3H5-A + OH 5.240E+11 0.700 5.884E+03
REV/ 1.104E+11 0.697 2.015E+04 /
!R154
C3H6 + OH<=>C3H5-A+H2O 3.120E+06 2.000 -2.980E+02
REV/ 1.343E+07 1.909 3.027E+04 /
!R155
C3H6+HO2<=>C3H5-A+H2O2 2.700E+04 2.500 1.234E+04
REV/ 6.341E+06 1.820 1.201E+04 /
!R156
C3H6+H<=>C3H5-A+H2 1.730E+05 2.500 2.492E+03
REV/ 7.023E+04 2.515 1.817E+04 /
!R157
C3H6+H<=>C2H4+CH3 2.300E+13 0.000 2.547E+03
REV/ 7.272E+07 1.271 1.120E+04 /
!R158
C3H6 + O2<=>C3H5-A+HO2 4.000E+12 0.000 3.990E+04
REV/ 8.514E+12 -0.333 8.870E+02 /
!R159
C3H6+CH3<=>C3H5-A+CH4 2.210E+00 3.500 5.675E+03
REV/ 8.184E+02 3.070 2.289E+04 /
!R160
C3H6+C2H5<=>C3H5-A+C2H6 1.000E+11 0.000 9.800E+03
REV/ 5.369E+05 1.330 1.644E+04 /
!R161
C3H5-A<=>C2H2+CH3 2.397E+48 -9.900 8.208E+04
REV/ 2.610E+46 -9.820 3.695E+04 /
!R162
C3H5-A<=>C3H4-A+H 4.194E+13 0.216 6.193E+04
REV/ 2.400E+11 0.690 3.007E+03 /
!R163
C3H5-A+HO2<=>C3H5O + OH 7.000E+12 0.000 -1.000E+03
REV/ 1.605E+12 0.060 1.166E+04 /
!R164
C3H5-A+H<=>C3H4-A+H2 1.232E+03 3.035 2.582E+03
REV/ 2.818E+00 3.784 4.722E+04 /
!R165
C3H5-A+CH3<=>C3H4-A+CH4 1.000E+11 0.000 0.000E+00
REV/ 4.921E+12 0.050 4.778E+04 /
!R166
C3H5-A+C2H5<=>C2H6+C3H4-A 4.000E+11 0.000 0.000E+00
REV/ 1.802E+12 0.050 4.033E+04 /
!R167
C3H5-A+C2H5<=>C2H4+C3H6 4.000E+11 0.000 0.000E+00
REV/ 6.937E+16 -1.330 5.280E+04 /
!R168
C3H5-A+C2H3<=>C2H4+C3H4-A 1.000E+12 0.000 0.000E+00
REV/ 1.624E+13 0.050 4.819E+04 /
!R169
C3H4-A+C3H6<=>C3H5-A+C3H5-A 4.749E+08 0.734 2.870E+04
REV/ 8.430E+10 0.000 -2.620E+02 /
!R170
C3H5-A + O2<=>C3H4-A+HO2 2.180E+21 -2.850 3.076E+04
REV/ 2.614E+19 -2.449 2.071E+04 /
!R171
C3H5-A + O2<=>CH2CHO+CH2O 7.140E+15 -1.210 2.105E+04
REV/ 4.944E+16 -1.400 8.862E+04 /
!R172
C3H5-A + O2<=>C2H3CHO + OH 2.470E+13 -0.440 2.302E+04
REV/ 1.989E+13 -0.609 7.514E+04 /
!R173
C3H5-A + O2<=>C2H2+CH2O + OH 9.720E+29 -5.710 2.145E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!R174
C3H4-A + OH<=>CH2CO+CH3 3.120E+12 0.000 -3.970E+02
REV/ 1.806E+17 -1.380 3.607E+04 /
!R175
C3H4-A+O<=>C2H4+CO 7.800E+12 0.000 1.600E+03
REV/ 3.269E+08 1.252 1.219E+05 /
!R176
C3H4-A+O<=>C2H2+CH2O 3.000E-03 4.610 -4.243E+03
REV/ 2.320E+02 3.230 8.119E+04 /
!R177
C3H4-A+HO2<=>C2H4+CO + OH 1.000E+12 0.000 1.400E+04
REV/ 1.000E+00 0.000 0.000E+00 /
!R178
C2H2+CH3<=>C3H4-A+H 6.740E+19 -2.080 3.159E+04
REV/ 6.407E+25 -3.345 2.177E+04 /
!R179
NC3H7O2<=>NC3H7 + O2 2.400E+20 -1.616 3.596E+04
REV/ 4.520E+12 0.000 0.000E+00 /
!R180
C3H5O<=>C2H3CHO+H 1.000E+14 0.000 2.910E+04
REV/ 1.676E+14 -0.156 1.969E+04 /
!R181
C3H5O<=>C2H3+CH2O 1.464E+20 -1.968 3.509E+04
REV/ 1.500E+11 0.000 1.060E+04 /
!R182
C3H5O + O2<=>C2H3CHO+HO2 1.000E+12 0.000 6.000E+03
REV/ 1.288E+11 0.000 3.200E+04 /
!R183
NC3H7O2<=>C3H6+HO2 5.044E+38 -8.112 4.049E+04
REV/ 1.198E+30 -6.229 2.042E+04 /
!R184
C4H10(+M)<=>C2H5+C2H5(+M) 1.3554E+037 -6.036 9.2929E+04
LOW / 4.7200E+018 0.000 4.9578E+04 /
TROE / 7.9982E-02 1.0000E-20 3.2428E+04 4.8582E+03 /
!R185
C4H10(+M)<=>NC3H7+CH3(+M) 6.5998E+052 -10.626 1.0033E+05
LOW / 5.3400E+017 0.000 4.2959E+04 /
TROE / 9.5015E-02 1.0000E-20 5.3476E+03 4.3256E+03 /
!R186
C4H10<=>PC4H9+H 1.344E+17 -0.356 1.012E+05
REV/ 3.610E+13 0.000 0.000E+00 /
!R187
C4H10 + O2<=>PC4H9+HO2 6.000E+13 0.000 5.234E+04
REV/ 3.377E+10 0.284 -1.900E+01 /
!R188
C4H10+C3H5-A<=>PC4H9+C3H6 7.940E+11 0.000 2.050E+04
REV/ 1.000E+12 0.000 2.000E+04 /
!R189
C4H10+C2H5<=>PC4H9+C2H6 1.580E+11 0.000 1.230E+04
REV/ 3.560E+10 0.000 1.292E+04 /
!R190
C4H10+C2H3<=>PC4H9+C2H4 1.000E+12 0.000 1.800E+04
REV/ 2.570E+12 0.000 2.538E+04 /
!R191
C4H10+CH3<=>PC4H9+CH4 9.040E-01 3.650 7.154E+03
REV/ 8.853E-02 3.836 1.102E+04 /
!R192
C4H10+H<=>PC4H9+H2 1.880E+05 2.750 6.280E+03
REV/ 2.018E+01 3.382 8.610E+03 /
!R193
C4H10 + OH<=>PC4H9+H2O 1.054E+10 0.970 1.586E+03
REV/ 1.200E+07 1.496 1.881E+04 /
!R194
C4H10+O<=>PC4H9 + OH 1.130E+14 0.000 7.850E+03
REV/ 1.480E+13 0.000 1.224E+04 /
!R195
C4H10+HO2<=>PC4H9+H2O2 4.080E+01 3.590 1.716E+04
REV/ 2.534E+00 3.527 3.490E+03 /
!R196
PC4H9<=>C2H5+C2H4 3.504E+12 0.463 2.947E+04
REV/ 1.320E+04 2.480 6.130E+03 /
!R197
PC4H9<=>C4H8-1+H 2.622E+12 0.253 3.570E+04
REV/ 2.500E+11 0.510 2.620E+03 /
!R198
PC4H9 + O2<=>C4H8-1+HO2 2.000E-18 0.000 5.000E+03
REV/ 2.000E-19 0.000 1.750E+04 /
!R199
C4H8-1<=>C3H5-A+CH3 5.081E+19 -1.256 7.651E+04
REV/ 1.350E+13 0.000 0.000E+00 /
!R200
C4H8-1<=>C2H3+C2H5 2.882E+23 -1.990 1.016E+05
REV/ 9.000E+12 0.000 0.000E+00 /
!R201
C4H8-1<=>H+C4H71-3 3.724E+14 -0.111 8.520E+04
REV/ 5.000E+13 0.000 0.000E+00 /
!R202
C4H8-1 + O2<=>C4H71-3+HO2 2.000E+13 0.000 3.719E+04
REV/ 4.653E+12 0.070 -1.680E+02 /
!R203
C4H8-1+H<=>C4H71-3+H2 3.376E+05 2.360 2.070E+02
REV/ 4.323E+06 2.100 2.033E+04 /
!R204
C4H8-1 + OH<=>C4H71-3+H2O 2.764E+04 2.640 -1.919E+03
REV/ 1.532E+06 2.380 3.336E+04 /
!R205
C4H8-1+CH3<=>C4H71-3+CH4 3.690E+00 3.310 4.002E+03
REV/ 1.234E+03 3.050 2.461E+04 /
!R206
C4H8-1+HO2<=>C4H71-3+H2O2 4.820E+03 2.550 1.053E+04
REV/ 1.586E+06 1.960 1.435E+04 /
!R207
C4H8-1+C3H5-A<=>C4H71-3+C3H6 7.900E+10 0.000 1.240E+04
REV/ 1.000E+11 0.000 1.750E+04 /
!R208
C4H8-1+C4H6<=>C4H71-3+C4H71-3 2.350E+12 0.000 4.672E+04
REV/ 1.600E+12 0.000 0.000E+00 /
!R209
C4H71-3<=>C4H6+H 1.200E+14 0.000 4.930E+04
REV/ 4.000E+13 0.000 1.300E+03 /
!R210
C4H71-3+C2H5<=>C4H8-1+C2H4 2.590E+12 0.000 -1.310E+02
REV/ 1.149E+13 0.060 4.944E+04 /
!R211
C4H71-3+CH3O<=>C4H8-1+CH2O 2.410E+13 0.000 0.000E+00
REV/ 2.482E+12 0.280 6.633E+04 /
!R212
C4H71-3+O<=>C2H3CHO+CH3 6.030E+13 0.000 0.000E+00
REV/ 3.385E+15 -0.780 8.163E+04 /
!R213
C4H71-3+HO2<=>C4H7O + OH 9.640E+12 0.000 0.000E+00
REV/ 7.290E+15 -1.090 1.553E+04 /
!R214
C3H5-A+C4H71-3<=>C3H6+C4H6 6.310E+12 0.000 0.000E+00
REV/ 1.000E+10 0.000 5.000E+04 /
!R215
C4H71-3 + O2<=>C4H6+HO2 1.000E+09 0.000 0.000E+00
REV/ 1.000E+11 0.000 1.700E+04 /
!R216
H+C4H71-3<=>C4H6+H2 3.160E+13 0.000 0.000E+00
REV/ 1.066E+13 0.000 5.681E+04 /
!R217
C2H5+C4H71-3<=>C4H6+C2H6 3.980E+12 0.000 0.000E+00
REV/ 3.211E+12 0.000 4.984E+04 /
!R218
C2H3+C4H71-3<=>C2H4+C4H6 3.980E+12 0.000 0.000E+00
REV/ 1.157E+13 0.000 5.771E+04 /
!R219
C4H7O<=>CH3CHO+C2H3 7.940E+14 0.000 1.900E+04
REV/ 1.000E+10 0.000 2.000E+04 /
!R220
C4H7O<=>C2H3CHO+CH3 7.940E+14 0.000 1.900E+04
REV/ 1.000E+10 0.000 2.000E+04 /
!R221
C4H6<=>C2H3+C2H3 4.027E+19 -1.000 9.815E+04
REV/ 1.260E+13 0.000 0.000E+00 /
!R222
C4H6 + OH<=>C2H5+CH2CO 1.000E+12 0.000 0.000E+00
REV/ 3.730E+12 0.000 3.002E+04 /
!R223
C4H6 + OH<=>CH2O+C3H5-A 1.000E+12 0.000 0.000E+00
REV/ 3.501E+06 0.000 7.106E+04 /
!R224
C4H6 + OH<=>C2H3+CH3CHO 1.000E+12 0.000 0.000E+00
REV/ 5.437E+11 0.000 1.855E+04 /
!R225
C4H6+O<=>C2H4+CH2CO 1.000E+12 0.000 0.000E+00
REV/ 6.377E+11 0.000 9.434E+04 /
!R226
C4H6+O<=>CH2O+C3H4-A 1.000E+12 0.000 0.000E+00
REV/ 1.075E+12 0.000 7.905E+04 /
!R227
C2H3+C2H4<=>C4H6+H 5.000E+11 0.000 7.300E+03
REV/ 1.000E+13 0.000 4.700E+03 /
!R228
PC4H9O2<=>PC4H9 + O2 2.849E+20 -1.642 3.593E+04
REV/ 4.520E+12 0.000 0.000E+00 /
!R229
PC4H9O2<=>C4H8OOH1-3 2.500E+10 0.000 2.085E+04
REV/ 3.231E+09 -0.136 7.871E+03 /
!R230
PC4H9O2<=>C4H8-1+HO2 5.044E+38 -8.110 4.049E+04
REV/ 1.599E+30 -6.283 2.035E+04 /
!R231
C4H8OOH1-3<=>OH+CH2O+C3H6 6.635E+13 -0.160 2.990E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!R232
C4H8OOH1-3O2<=>C4H8OOH1-3 + O2 5.601E+22 -2.234 3.796E+04
REV/ 7.540E+12 0.000 0.000E+00 /
!R233
C4H8OOH1-3O2<=>NC4KET13 + OH 2.500E+10 0.000 2.100E+04
REV/ 1.435E+03 1.486 4.474E+04 /
!R234
NC4KET13<=>CH3CHO+CH2CHO + OH 1.050E+16 0.000 4.160E+04
REV/ 0.000E+00 0.000 0.000E+00 /
!R235
NC3H7CHO + O2<=>NC3H7CO+HO2 1.200E+05 2.500 3.756E+04
REV/ 1.000E+07 0.500 4.000E+03 /
!R236
NC3H7CHO + OH<=>NC3H7CO+H2O 2.000E+06 1.800 -1.300E+03
REV/ 1.553E+04 2.320 2.805E+04 /
!R237
NC3H7CHO+H<=>NC3H7CO+H2 4.140E+09 1.120 2.320E+03
REV/ 3.030E+06 1.746 1.678E+04 /
!R238
NC3H7CHO+O<=>NC3H7CO + OH 5.940E+12 0.000 1.868E+03
REV/ 2.258E+09 0.607 1.492E+04 /
!R239
NC3H7CHO+HO2<=>NC3H7CO+H2O2 4.090E+04 2.500 1.020E+04
REV/ 1.733E+04 2.431 8.662E+03 /
!R240
NC3H7CHO+CH3<=>NC3H7CO+CH4 2.890E-03 4.620 3.210E+03
REV/ 1.930E-03 4.800 1.921E+04 /
!R241
NC3H7CO<=>NC3H7+CO 1.000E+11 0.000 9.600E+03
REV/ 2.193E+03 1.763 -1.100E+03 /
!R242
C5H11-1<=>C2H4+NC3H7 3.205E+12 0.451 2.943E+04
REV/ 8.800E+03 2.480 6.130E+03 /
!R243
C6H13-1 + O2<=>C6H12-1+HO2 3.000E-19 0.00 3.000E+03
REV/ 2.000E-19 0.00 1.750E+04 /
!R244
C6H13-1<=>C2H4+PC4H9 6.391E+19 -1.97 3.064E+04
REV/ 3.300E+11 0.00 7.200E+03 /
!R245
C6H13-1<=>C6H12-1+H 9.621E+13 -0.26 3.600E+04
REV/ 1.000E+13 0.00 2.900E+03 /
!R246
C6H12-1<=>NC3H7+C3H5-A 1.000E+16 0.00 7.100E+04
REV/ 1.000E+13 0.00 0.000E+00 /
!R247
C6H12-1 + OH<=>C5H11-1+CH2O 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
!R248
C6H12-1+O<=>C5H11-1+HCO 1.000E+11 0.00 -1.050E+03
REV/ 0.000E+00 0.00 0.000E+00 /
!R249
NC4H9CHO + O2<=>NC4H9CO+HO2 2.000E+13 0.50 4.220E+04
REV/ 1.000E+07 0.00 4.000E+04 /
!R250
NC4H9CHO + OH<=>NC4H9CO+H2O 2.690E+10 0.76 -3.400E+02
REV/ 2.143E+10 0.73 3.124E+04 /
!R251
NC4H9CHO+H<=>NC4H9CO+H2 4.000E+13 0.00 4.200E+03
REV/ 1.800E+13 0.00 2.400E+04 /
!R252
NC4H9CHO+O<=>NC4H9CO + OH 5.000E+12 0.00 1.790E+03
REV/ 1.000E+12 0.00 1.900E+04 /
!R253
NC4H9CHO+HO2<=>NC4H9CO+H2O2 2.800E+12 0.00 1.360E+04
REV/ 1.000E+12 0.00 1.000E+04 /
!R254
NC4H9CHO+CH3<=>NC4H9CO+CH4 1.700E+12 0.00 8.440E+03
REV/ 1.500E+13 0.00 2.800E+04 /
!R255
NC4H9CO<=>PC4H9+CO 1.000E+11 0.00 9.600E+03
REV/ 1.000E+11 0.00 0.000E+00 /
!R256
NC3H7COCH2<=>NC3H7+CH2CO 1.226E+18 -1.40 4.345E+04
REV/ 1.000E+11 0.00 1.160E+04 /
!R257
C7H15-1<=>C5H11-1+C2H4 1.227E+19 -1.91 3.140E+04
REV/ 1.000E+11 0.00 8.200E+03 /
!R258
C7H15-1<=>C7H14-1+H 9.648E+13 -0.26 3.601E+04
REV/ 1.000E+13 0.00 2.900E+03 /
!R259
C7H15-1 + O2<=>C7H14-1+HO2 3.000E-09 0.00 3.000E+03
REV/ 6.517E-10 0.18 1.876E+04 /
!R260
C7H14-1 + OH<=>CH2O+C6H13-1 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
!R261
C7H14-1 + OH<=>CH3CHO+C5H11-1 1.000E+11 0.00 -4.000E+03
REV/ 0.000E+00 0.00 0.000E+00 /
!R262
C7H14-1+O<=>CH2CHO+C5H11-1 1.000E+11 0.00 -1.050E+03
REV/ 0.000E+00 0.00 0.000E+00 /
!R263
C7H14-1<=>PC4H9+C3H5-A 3.170E+21 -1.62 7.533E+04
REV/ 1.000E+13 0.00 0.000E+00 /
!R264
C7H15O2-1<=>C7H15-1 + O2 2.657E+20 -1.67 3.540E+04
REV/ 4.520E+12 0.00 0.000E+00 /
!R265
C7H15O2-1<=>C7H14-1+HO2 4.308E+36 -7.50 3.951E+04
!R266
C7H15O2-1<=>C7H14OOH1-3 2.500E+10 0.00 2.045E+04
!R267
C7H14OOH1-3<=>OH+CH2O+C6H12-1 2.147E+09 1.23 3.037E+04
REV/ 0.000E+00 0.00 0.000E+00 /
!R268
C7H14OOH1-3<=>C4H7OOH1-4+NC3H7 1.609E+12 0.54 2.774E+04
REV/ 2.200E+03 2.48 6.130E+03 /
!R269
NC5H11CHO + O2<=>NC5H11CO+HO2 2.000E+13 0.50 4.220E+04
REV/ 1.000E+07 0.00 4.000E+04 /
!R270
NC5H11CHO + OH<=>NC5H11CO+H2O 2.690E+10 0.76 -3.400E+02
REV/ 1.740E+10 0.76 3.120E+04 /
!R271
NC5H11CHO+H<=>NC5H11CO+H2 4.000E+13 0.00 4.200E+03
REV/ 1.800E+13 0.00 2.400E+04 /
!R272
NC5H11CHO+O<=>NC5H11CO + OH 5.000E+12 0.00 1.790E+03
REV/ 1.000E+12 0.00 1.900E+04 /
!R273
NC5H11CHO+HO2<=>NC5H11CO+H2O2 2.800E+12 0.00 1.360E+04
REV/ 1.000E+12 0.00 1.000E+04 /
!R274
NC5H11CHO+CH3<=>NC5H11CO+CH4 1.700E+12 0.00 8.440E+03
REV/ 1.500E+13 0.00 2.800E+04 /
!R275
NC5H11CO<=>C5H11-1+CO 1.000E+11 0.00 9.600E+03
REV/ 1.000E+11 0.00 0.000E+00 /
!R276
NC4H9COCH2<=>PC4H9+CH2CO 1.554E+18 -1.41 4.314E+04
REV/ 1.000E+11 0.00 1.160E+04 /
!R277
C4H7OOH1-4<=>C4H7O1-4 + OH 2.021E+20 -1.53 4.704E+04
REV/ 2.000E+13 0.00 0.000E+00 /
!R278
C4H7O1-4<=>CH2O+C3H5-A 2.412E+16 -1.14 7.550E+03
REV/ 1.000E+11 0.00 1.190E+04 /
!R279
O2+C6H12-1=>CH2O+NC4H9CHO .1000E+15 .000 37000.0
!R280
C6H12-1<=>C3H6+C3H6 4.000E+12 0.00 5.800E+04 !!
!R281
PC4H9+C2H3<=>C6H12-1 1.000E+13 0.00 0.000E+00 !!1988TS-887
!R282
C12H25-2+H = C12H26 1.00E+14 0. 0.
!R283
C12H25-3+H = C12H26 1.00E+14 0. 0.
!R284
C12H25-5+H = C12H26 1.00E+14 0. 0.
!R285
C12H25-6+H = C12H26 1.00E+14 0. 0.
!R286
C9H19-1+NC3H7 = C12H26 8.00E+12 0. 0.
!R287
C8H17-1+PC4H9 = C12H26 8.00E+12 0. 0.
!R288
C7H15-1+C5H11-1 = C12H26 8.00E+12 0. 0.
!R289
C6H13-1+C6H13-1 = C12H26 8.00E+12 0. 0.
!R290
C12H26 +H = C12H25-2+H2 2.600E+06 2.40 4.471E+03
!R291
C12H26 +H = C12H25-3+H2 2.600E+06 2.40 4.471E+03
!R292
C12H26 +H = C12H25-5+H2 2.600E+06 2.40 4.471E+03
!R293
C12H26 +H = C12H25-6+H2 2.600E+06 2.40 4.471E+03
!R294
C12H26 + OH = C12H25-2+H2O 9.400E+07 1.61 -3.500E+01
!R295
C12H26 + OH = C12H25-3+H2O 9.400E+07 1.61 -3.500E+01
!R296
C12H26 + OH = C12H25-5+H2O 9.400E+07 1.61 -3.500E+01
!R297
C12H26 + OH = C12H25-6+H2O 9.400E+07 1.61 -3.500E+01
!R298
C12H26 +O = C12H25-2 + OH 1.100E+06 2.45 2.830E+03
!R299
C12H26 +O = C12H25-3 + OH 1.100E+06 2.45 2.830E+03
!R300
C12H26 +O = C12H25-5 + OH 1.100E+06 2.45 2.830E+03
!R301
C12H26 +O = C12H25-6 + OH 1.100E+06 2.45 2.830E+03
!R302
C12H26 +HO2 = C12H25-2+H2O2 1.264E+02 3.37 1.372E+04
!R303
C12H26 +HO2 = C12H25-3+H2O2 1.264E+02 3.37 1.372E+04
!R304
C12H26 +HO2 = C12H25-5+H2O2 1.264E+02 3.37 1.372E+04
!R305
C12H26 +HO2 = C12H25-6+H2O2 1.264E+02 3.37 1.372E+04
!R306
C12H26 +CH3 = C12H25-2+CH4 3.020E+00 3.46 5.481E+03
!R307
C12H26 +CH3 = C12H25-3+CH4 3.020E+00 3.46 5.481E+03
!R308
C12H26 +CH3 = C12H25-5+CH4 3.020E+00 3.46 5.481E+03
!R309
C12H26 +CH3 = C12H25-6+CH4 3.020E+00 3.46 5.481E+03
!R310
C12H26 + O2 = C12H25-2+HO2 4.000E+13 0.00 4.964E+04
!R311
C12H26 + O2 = C12H25-3+HO2 4.000E+13 0.00 4.964E+04
!R312
C12H26 + O2 = C12H25-5+HO2 4.000E+13 0.00 4.964E+04
!R313
C12H26 + O2 = C12H25-6+HO2 4.000E+13 0.00 4.964E+04
!R314
C12H26 +C2H3 = C12H25-2+C2H4 8.000E+11 0.00 1.680E+04
!R315
C12H26 +C2H3 = C12H25-3+C2H4 8.000E+11 0.00 1.680E+04
!R316
C12H26 +C2H3 = C12H25-5+C2H4 8.000E+11 0.00 1.680E+04
!R317
C12H26 +C2H3 = C12H25-6+C2H4 8.000E+11 0.00 1.680E+04
!R318
C12H26 +C2H5 = C12H25-2+C2H6 1.000E+11 0.00 1.040E+04
!R319
C12H26 +C2H5 = C12H25-3+C2H6 1.000E+11 0.00 1.040E+04
!R320
C12H26 +C2H5 = C12H25-5+C2H6 1.000E+11 0.00 1.040E+04
!R321
C12H26 +C2H5 = C12H25-6+C2H6 1.000E+11 0.00 1.040E+04
!R322
C12H25-2 = C3H6+C9H19-1 6.00E+11 0.50 27650.0
!R323
C12H25-3 = C4H8-1+C8H17-1 6.00E+11 0.50 27650.0
!R324
C12H25-5 = C6H12-1+C6H13-1 6.00E+11 0.50 27650.0
!R325
C12H25-5 = NC3H7+C9H18-1 6.00E+11 0.50 27650.0