https://combustion.llnl.

gov/mechanisms/alkyl-carbonates/dimethyl-carbonate
! Pierre A. Glaude, P. A., Pitz, W. J., Thomson, M. J.,
! "Chemical Kinetic Modeling of Dimethyl Carbonate in an Opposed-Flow Diffusion
Flame",
! Proceedings of the Combustion Institute, Volume 30, pp. 1095-1102, 2004.
! Lawrence Livermore National Laboratory, Livermore, CA, UCRL- CONF-201358.
! UCRL-WEB-204236
! Review and release date: May 19, 2004.
! 10/24/03 version dmc_2c: Added coc*ooh and cjoc*ooh, hoco, and coc*ooj
! 4/22/03 version dmc_2b:
! Used transport data for coc*ooc from Tc and Pc from Nist Webbook (Steele, Chi
rico, et al., 1997)
! made coc*oocj and coc*ooj the same as coc*ooc
2 543.4 5.095 1.7 0.0 1.0 ! coc*ooc
ar
0 136.500
3.330
0.000
0.000
0.000
as
0 1045.500
4.580
0.000
0.000
0.000 ! mec
ash
1 199.300
4.215
0.000
0.000
1.000 ! mec
ash2
2 229.600
4.180
0.000
0.000
1.000 ! mec
c
0
71.400
3.298
0.000
0.000
0.000 ! *
c2
1
97.530
3.621
0.000
1.760
4.000
c2o
1 232.400
3.828
0.000
0.000
1.000 ! *
cn2
1 232.400
3.828
0.000
0.000
1.000 ! ois
c2h
1 265.300
3.721
0.000
0.000
2.500 ! nmm
c2h2
1 265.300
3.721
0.000
0.000
2.500 ! nmm
c2h2oh
2 224.700
4.162
0.000
0.000
1.000 ! *
c2h3
2 265.300
3.721
0.000
0.000
1.000 ! nmm
c2h4
2 238.400
3.496
0.000
0.000
1.500 ! nmm
c2h5
2 247.500
4.350
0.000
0.000
1.500 ! nmm
c2h5oh
2 470.600
4.410
0.000
0.000
1.500 ! nmm
c2h5o2h
2 470.600
4.410
0.000
0.000
1.500 ! c2h5oh
c2h4oh
2 470.600
4.410
0.000
0.000
1.500 ! c2h5oh
c2h4o2h
2 470.600
4.410
0.000
0.000
1.500 ! c2h5oh
hoc2h4oh
2 510.5
4.762
2.2
0.0
1.5 ! wjp
o2c2h4oh
2 510.5
4.762
2.2
0.0
1.5 ! hoc2h4o
h
o2c2h4o2h
2 510.5
4.762
2.2
0.0
1.5 ! hoc2h4o
h
c2h5o
2 470.600
4.410
0.000
0.000
1.500 ! nmm
c2h5o2
2 470.600
4.410
0.000
0.000
1.500 ! c2h5o
pc2h4oh
2 470.600
4.410
0.000
0.000
1.500 ! nmm
sc2h4oh
2 470.600
4.410
0.000
0.000
1.500 ! nmm
c2h6
2 247.500
4.350
0.000
0.000
1.500 ! nmm
c2n
1 232.400
3.828
0.000
0.000
1.000 ! ois
c2n2
1 349.000
4.361
0.000
0.000
1.000 ! ois
c3h2
2 209.000
4.100
0.000
0.000
1.000 ! *
c3h2(s)
2 209.000
4.100
0.000
0.000
1.000 ! *
c3h3
1 324.800
4.290
0.000
0.000
1.000 ! nmm
c4h3
1 357.000
4.720
0.000
0.000
1.000 ! nmm
c3h4o
2 443.200
4.120
0.000
0.000
1.000 ! nmm
chchcho
2 443.200
4.120
0.000
0.000
1.000 ! nmm
hcccho
2 443.200
4.120
0.000
0.000
1.000 ! nmm
hccco
2 443.200
4.120
0.000
0.000
1.000 ! nmm
h2cchco
2 443.200
4.120
0.000
0.000
1.000 ! nmm
ch3cco
2 443.200
4.120
0.000
0.000
1.000 ! nmm
ch3chco
2 443.200
4.120
0.000
0.000
1.000 ! nmm
ch2chco
2 443.200
4.120
0.000
0.000
1.000 ! nmm
c2h3co
2 443.200
4.120
0.000
0.000
1.000 ! nmm
ch2ch2cho
2 424.600
4.820
0.000
0.000
1.000 ! nmm
c2h5co
2 424.600
4.820
0.000
0.000
1.000 ! nmm
ch3och3
2 395.0
4.037
1.3
0.0
1.0 ! sve,rpd

ch3och2
ch3och2o2
ch2och2o2h
ch3och2o2h
ch3och2oh
ch3och2o
ch3ocho
ch3oco
ch2ocho
o2ch2och2o2h
ho2ch2ocho
och2ocho
hoch2oco
ch3coch3
ch3coch2
3
ch3coch2o2
3
ch3coch2o2h
3
ch3coch2o
3
ch2ch2coch3
3
c2h5coch3
c2h5coch2
h3
c2h3coch3
h3
ch2ch2coch3
h3
ch3chcoch3
h3
ch3choohcoch2
h3
ch2choohcoch3
h3
ch3choohcoch3
h3
ch3choohcoch3
h3
ch3choococh3
h3
c3h4
c3h4-a
c3h4-p
c3h4c
c3h6
c3h6oh
hoc3h6o2
c3h5o
c3h7
c4h6
ic3h7
nc3h7
c3h8
c4h
c4h2
c4h2oh
ch3chcch

2
2
2
2
2
2
2
2
2
2
2
2
2
2
2

395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
435.500
435.500

4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.860
4.860

1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
2.9
2.9

0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.000
0.000

1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.000
1.000

!
!
!
!
!
!
!
!
!
!
!
!
!
!
!

435.500

4.860

2.9

0.000

1.000 ! ch3coch

435.500

4.860

2.9

0.000

1.000 ! ch3coch

435.500

4.860

2.9

0.000

1.000 ! ch3coch

435.500

4.860

2.9

0.000

1.000 ! ch3coch

2
2

454.0
454.0

5.413
5.413

3.3
3.3

0.000
0.000

1.000 ! wjp,rpd
1.000 ! c2h5coc

454.0

5.413

3.3

0.000

1.000 ! c2h5coc

454.0

5.413

3.3

0.000

1.000 ! c2h5coc

454.0

5.413

3.3

0.000

1.000 ! c2h5coc

454.0

5.413

3.3

0.000

1.000 ! c2h5coc

454.0

5.413

3.3

0.000

1.000 ! c2h5coc

454.0

5.413

3.3

0.000

1.000 ! c2h5coc

454.0

5.413

3.3

0.000

1.000 ! c2h5coc

454.0

5.413

3.3

0.000

1.000 ! c2h5coc

1
1
1
2
2
2
2
2
2
2
2
2
2
1
1
2
2

324.800
324.800
324.800
324.800
307.800
487.900
487.900
411.000
303.400
357.000
303.400
303.400
303.400
357.000
357.000
224.700
355.000

4.290
4.290
4.290
4.290
4.140
4.820
4.820
4.820
4.810
4.720
4.810
4.810
4.810
4.720
4.720
4.162
4.650

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000

!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!

ch3och3
ch3och3
ch3och3
ch3och3
ch3och3
ch3och3
ch3och3
ch3och3
ch3och3
ch3och3
ch3och3
ch3och3
ch3och3
nmm,wjp
ch3coch

nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
*
nmm

ic4h7
c4h7
c4h8
c4h8-1
c4h8-2
pc4h9
c4h9
sc4h9
tc4h9
ic4h9
pc4h9o
tc4h9o
c4h8oh-1
sc4h9o
ic4h9o
c4h8oh-2
ic4h8oh
o2c4h8oh-1
o2c4h8oh-2
io2c4h8oh
c4h7o
ic4h7o
c5h2
c5h3
c5h5
c5h6
c5h7
cyc5h7
c5h8
c6h2
c6h4
c6h5
c6h5(l)
c6h5oh
c6h5o
oketphnl
c6h4o2
c5h4o
c5h4oh
c5h5o
c5h5oh
c6h5c2h
lc6h5
lc3h3c3h2
lc3h4c3h2
lc3h3c3h3
c6h6
c6h7
cyc6h7
cyc6h8
c6h5ch2
c6h5ch3
c6h4ch3
ch3c6h4
c6h5co
c6h5cho
c6h5ch2oh
oc6h4ch3
hoc6h4ch3
xylylene

2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
2
2
2
1
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2

355.000
355.000
355.000
355.000
355.000
352.000
352.000
352.000
352.000
352.000
496.000
496.000
496.000
496.000
496.000
496.000
496.000
496.000
496.000
496.000
496.000
496.000
408.000
408.000
408.000
408.000
408.000
408.000
408.000
408.000
412.300
412.300
412.300
450.000
450.000
450.000
450.000
450.000
450.000
450.000
450.000
468.500
426.300
426.300
426.300
426.300
468.500
468.500
468.500
468.500
495.300
495.300
495.300
495.300
622.400
622.400
622.400
621.100
621.100
523.600

4.650
4.650
4.650
4.650
4.650
5.240
5.240
5.240
5.240
5.240
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.200
5.349
5.349
5.349
5.500
5.500
5.500
5.500
5.500
5.500
5.500
5.500
5.230
5.510
5.510
5.510
5.510
5.230
5.230
5.230
5.230
5.680
5.680
5.680
5.680
5.530
5.530
5.530
5.640
5.640
6.182

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.430
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
10.30
0.000
0.000
0.000
0.000
12.30
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000

!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!

nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
*
*
*
nmm
nmm
nmm
nmm
nmm
nmm
nmm

!
!
!
!
!

nmm
nmm
nmm
nmm
nmm

!
!
!
!
!
!
!
!
!
!
!
!
!

nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm

nmm
nmm
jam
jam
jam
nmm
jam

xylylrad
c6h5c2h5
ach3c2h3
ach3c2h5
ach2rc2h3
ach3ch3
ach3rch2
c6h9
c6h10
c8h14
ic8h14
c6h5c2h3
c6h5chch
c6h5cch2
c6h5c2h
c6h5c2
c6h4c2h3
c6h4c2h
aac2h5
aac2h3
aarcch2
aacch
aracch
arac2h3
c6h5cco
c10h7
c10h7o
ac2h3c2h5
ac2h3c2h3
c10h8
c10h9
c10h10
c10h7ch2
aach3ch2
c10h7oh
c10h7ch3
flrnthn
acephen
anthracn
ch3indene
ch3indenyl
aaach3
p1henanol
p5henanol
p1hanoxy
p5hanoxy
aaarch2
aaac2h5
aaac2h3
phnthrn
pentanaph
penaprad
p1hnthrnyl
p5hnthrnyl
pyrene
cy5pyren
h4pentdef
h4pdfrad
pyrenyl
dhpyrene

2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2

523.600
523.600
523.600
523.600
523.600
523.600
523.600
426.300
426.300
494.000
494.000
546.200
546.200
546.200
534.300
534.300
546.200
534.300
695.000
689.800
689.800
689.800
689.800
687.200
588.200
630.400
630.400
630.400
630.400
630.400
630.400
630.400
660.00
660.0
663.45
660.0
812.3
812.3
772.0
625.0
625.0
783.9
783.9
783.9
783.9
783.9
783.9
816.6
812.0
772.0
772.0
772.0
772.0
772.0
834.9
862.0
834.9
834.9
834.9
834.9

6.182
5.960
5.960
5.960
5.960
5.960
5.960
5.510
5.510
6.170
6.170
6.000
6.000
6.000
5.710
5.710
6.000
5.710
6.530
6.500
6.500
6.500
6.500
6.490
5.940
6.180
6.180
6.180
6.180
6.180
6.180
6.180
6.350
6.350
6.362
6.350
7.170
7.170
6.960
6.150
6.150
6.995
6.995
6.995
6.995
6.995
6.995
7.160
7.137
6.960
6.960
6.960
6.960
6.960
7.240
7.382
7.240
7.240
7.240
7.240

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.130
0.000
0.000
0.770
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
15.00
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
16.50
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
25.40
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
38.80
0.000
0.000
38.80
38.80
0.000
0.000
0.000
0.000
0.000
0.000

1.000
1.000 !
1.000
1.000
1.000
1.000 !
1.000
1.000 !
1.000 !
1.000 !
1.000 !
1.000 !
1.000 !
1.000
1.000 !
1.000 !
1.000 !
1.000 !
1.000
1.000
1.000
1.000
1.000
1.000
1.0001
1.000 !
1.000 !
1.000
1.000
1.000 !
1.000 !
1.000 !
1.000 !
1.000
1.000
1.000 !
1.000 !
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000 !
1.000
1.000 !
1.000
1.000
1.000
1.000 !
1.000

nmm

nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm

nmm
nmm
nmm
nmm
nmm
nmm
nmm
nmm

nmm
nmm

nmm

benzoap
smiley
benzoghi
cpentacd
acec10h8
acec10h7
indene
indenyl
ch3ndene
ch3ndnyl
ch3flrne
ch3flrnl
flrene
flrnylp
flrnyla
ch2flrne
c6h5c5h5
c6h5c5h4
bibenzyl
stilbene
stilbnrd
anthracn
dhanthrn
obzyltol
obzyltlr
dmdp
dmdprd
ch
ch2
sch2
ch2(s)
ch2chcch
ch2chcch2
ch3ccch2
ch3chcch2
ch2ch2cch
ch2chch2
c3h5-a
c3h5
ch2chchch
chchchch
ch2chchch2
ch2co
ch2o
hcoh
h2co
ch2oh
ch2cho
chocho
choco
ch3
ch3cc
ch3chcch
ch3ccch2
ch3ccch3
ch3cch2
c3h5-t
ch3chch
c3h5-s
ch3ch2cch

2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
2
2
2
2
2
2
2
2
2

832.5
832.5
832.5
832.5
695.4
695.4
588.6
588.6
588.6
588.6
712.6
712.6
712.6
712.6
712.6
712.6
783.800
783.800
783.800
772.0
772.0
772.0
772.0
772.0
772.0
712.6
712.6
80.000
144.000
144.000
144.000
373.700
373.700
357.100
357.100
373.700
316.000
316.000
316.000
357.100
357.100
357.100
436.000
498.000
498.000
498.000
417.000
436.000
440.200
440.200
144.000
252.000
373.700
357.100
357.100
316.000
316.000
316.000
316.000
357.100

7.550
7.550
7.550
7.550
6.760
6.760
5.960
5.960
5.960
5.960
6.890
6.890
6.890
6.890
6.890
6.890
6.640
6.640
6.640
6.960
6.960
6.960
6.960
6.960
6.960
6.890
6.890
2.750
3.800
3.800
3.800
4.790
4.790
4.720
4.720
4.790
4.220
4.220
4.220
4.720
4.720
4.720
3.970
3.590
3.590
3.590
3.690
3.970
4.010
4.010
3.800
4.760
4.790
4.720
4.720
4.220
4.220
4.220
4.220
4.720

1.400
0.000
0.000
0.000
0.000
0.000
0.650
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
1.700
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
0.000
0.000
0.000
0.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
2.000
2.000
1.000
2.000
2.000
2.000
2.000
2.000
0.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000

! nmm

! nmm
!
!
!
!

nmm
nmm
nmm
nmm

!
!
!
!

nmm
nmm
nmm
nmm

! nmm
! nmm
! nmm
! nmm
! nmm
! nmm
! nmm

! nmm
! nmm
!
!
!
!
!

jam
nmm
nmm
nmm
nmm

! nmm
! nmm

ch3cho
ch3co
ch2o2hcho
ch3o
ch3oo
ch3oh
ch3o2h
ch3o2
ch2o2
hoch2o
hoch2o2h
och2o2h
hoch2o2
hoco2
hco3h
hco3
hco2
hco2h
ch4
ch4o
cn
cnc
cnn
co
co2
f
f2
h
gah
h2c4o
h2
h2ccc
h2ccc(s)
h2ccch
h2cccch
h2cccch2
h2ccccch
h2cn
h2no
h2o
h2o2
h2s
hc2n2
hcchcch
hcco
hccoh
hccchcch
hcn
hco
hco+
he
hf
hf0
hf1
hf2
hf3
hf4
hf5
hf6
hf7

2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
1
1
1
1
1
0
1
0
1
2
1
2
2
2
2
2
1
1
2
2
2
2
1
2
2
2
1
1
2
1
0
1
1
1
1
1
1
1
1
1

436.000
436.000
436.000
417.000
417.000
481.800
481.800
481.800
481.800
481.800
481.800
481.800
481.800
481.800
481.800
481.800
481.800
481.800
141.400
417.000
75.000
232.400
232.400
98.100
244.000
80.000
125.700
145.000
335.500
357.000
38.000
265.300
265.300
252.000
357.100
357.100
408.000
569.000
116.700
572.400
107.400
301.000
349.000
357.100
150.000
436.000
408.000
569.000
498.000
498.000
10.200
330.000
352.000
352.000
352.000
352.000
352.000
352.000
352.000
352.000

3.970
3.970
3.970
3.690
3.690
3.626
3.626
3.626
3.626
3.626
3.626
3.626
3.626
3.626
3.626
3.626
3.626
3.626
3.746
3.690
3.856
3.828
3.828
3.650
3.763
2.750
3.301
2.050
4.240
5.180
2.920
3.721
3.721
4.760
4.720
4.720
5.200
3.630
3.492
2.605
3.458
3.600
4.361
4.720
2.500
3.970
5.200
3.630
3.590
3.590
2.576
3.148
2.490
2.490
2.490
2.490
2.490
2.490
2.490
2.490

2.5
2.5
2.5
1.700
1.700
1.7
1.7
1.7
1.7
1.7
1.7
1.7
1.7
1.7
1.7
1.7
1.7
1.7
0.000
1.700
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
1.844
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
1.920
1.730
1.730
1.730
1.730
1.730
1.730
1.730
1.730

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
2.600
0.000
0.000
0.000
0.000
1.950
2.650
0.000
1.600
0.000
0.000
0.000
0.790
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
2.460
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

2.000
2.000
2.000
2.000
2.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
13.000
2.000
1.000
1.000
1.000
1.800
2.100
0.000
3.800
0.000
1.000
1.000
280.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
4.000
3.800
1.000
1.000
1.000
1.000
2.000
1.000
1.000
0.000
0.000
0.000
1.000
5.000
5.000
5.000
5.000
5.000
5.000
5.000
5.000

! rpd
! ch3cho
! ch3cho
!
!
!
!
!
!
!
!
!
!
!
!
!
!

ch3o
sve,rpd
ch3oh
ch3oh
ch3oh
ch3oh
ch3oh
ch3oh
ch3oh
ch3oh
ch3oh
ch3oh
ch3oh
ch3oh

! ois
! ois
! ois

! mec
! jam
!
!
!
!
!
!
!
!

*
*
jam
nmm
nmm
nmm
os/jm
jam

!
!
!
!

ois
ois
nmm
*

! nmm
! ois
! *
! sv/mec

hf8
hcno
hocn
hnco
hnno
hno
hnoh
ho2
hso2
n
n2
n2h2
n2h3
n2h4
n2o
ncn
nco
nh
nh2
nh3
nnh
no
ncno
no2
o
o2
o3
oh
s
s2
sh
so
so2
so3
sih4
sih3
sih2
sih
si
si2h6
si2h5
si2h4
si2h3
si2h2
si2
si3
sif3
sif3nh2
sif4
sihf3
h2sisih2
h3sisih
si3h8
ash3
as2
game3
game2
game
ga
k

1
2
2
2
2
2
2
2
2
0
1
2
2
2
1
1
1
1
2
2
2
1
2
2
0
1
2
1
0
1
1
1
2
2
2
2
2
1
0
2
2
2
2
2
1
2
2
2
2
2
2
2
2
2
1
2
2
2
0
0

352.000
232.400
232.400
232.400
232.400
116.700
116.700
107.400
252.000
71.400
97.530
71.400
200.000
205.000
232.400
232.400
232.400
80.000
80.000
481.000
71.400
97.530
232.400
200.000
80.000
107.400
180.000
80.000
847.000
847.000
847.000
301.000
252.000
378.400
207.6
170.3
133.1
95.8
3036.
301.3
306.9
312.6
318.2
323.8
3036.
3036.
309.6
231.0
171.9
180.8
312.6
312.6
331.2
259.8
1045.5
378.2
675.8
972.7
2961.8
850.

2.490
3.828
3.828
3.828
3.828
3.492
3.492
3.458
4.290
3.298
3.621
3.798
3.900
4.230
3.828
3.828
3.828
2.650
2.650
2.920
3.798
3.621
3.828
3.500
2.750
3.458
4.100
2.750
3.839
3.900
3.900
3.993
4.290
4.175
4.084
3.943
3.803
3.662
2.910
4.828
4.717
4.601
4.494
4.383
3.280
3.550
4.359
4.975
4.880
4.681
4.601
4.601
5.562
4.145
5.510
5.52
5.22
4.92
4.62
4.25

1.730
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
1.470
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
1.760
0.000
0.000
4.260
0.000
0.000
0.000
0.000
2.260
0.000
0.000
1.760
0.000
0.000
0.000
1.600
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000

5.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
0.000
4.000
1.000
1.000
1.500
1.000
1.000
1.000
4.000
4.000
10.000
1.000
4.000
1.000
1.000
0.000
3.800
2.000
0.000
0.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
0.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
0.000
1.000

!
!
!
!
!
!
!
!
!

jam
jam
ois
*
*
jam
*
ois
*

! *
! *
! *
! ois
! ois

! *
! ois
! *

!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!

ois
ois
ois
ois
ois
ois
mec
mec
mec
mec
mec
mec
mec
mec
mec
mec
mec
mec
mec
mec
sve
mec
mec
mec
mec
mec
mec
mec
mec
mec
mec
singh

koh
ko2
kh
k+
e
kcl
cl
clhcl
ko
nc10h22
c10h22-335
c10h22-2255
ic8h18
ac8h17
bc8h17
cc8h17
dc8h17
c8h17oh-1
ac8h17o
bc8h17o
cc8h17o
dc8h17o
c8h16-1
ic8h16
jc8h16
ic8h15
ic8h14
nc7h16
neoc7h16
c7h162-4
qc7h15
pc7h15
oc7h15
nc7h15
xc7h15
yc7h15
zc7h15
c7h15oh-1
qc7h15o
pc7h15o
oc7h15o
nc7h15o
xc7h15o
yc7h15o
zc7h15o
c7h14-1
ibc7h14
oc7h14
pc7h14
xc7h14
yc7h14
pc7h13
xc7h13
nc6h14
neoc6h14
xc6h14
c6h14-3
ic6h14
fc6h13

2 1213.
4.52
0.000
0.000
2 1213.
4.69
0.000
0.000
1
93.3
3.542
0.000
0.000
0 850.
4.25
0.000
0.000
0 850.
425.
0.000
0.000
1 1989.
4.186
0.000
0.000
0 130.8
3.613
0.000
0.000
0 130.8
3.613
0.000
0.000
1 344.7
3.339
1.084
0.000
1 383.0
3.812
0.000
0.000
2 540.0 7.085 0.0 0.0 1.0 ! wjp
2 522.0 6.873 0.0 0.0 1.0 ! wjp
2 497.3 6.899 0.0 0.0 1.0 ! wjp
2 458.5 6.414 0.0 0.0 1.0 ! wjp
2 458.5 6.414 0.0 0.0 1.0 ! wjp
2 458.5 6.414 0.0 0.0 1.0 ! wjp
2 458.5 6.414 0.0 0.0 1.0 ! wjp
2 458.5 6.414 0.0 0.0 1.0 ! wjp
2 581.3 6.506 2.0 0.0 1.0 ! wjp
2 581.3 6.506 2.0 0.0 1.0 ! wjp
2 581.3 6.506 2.0 0.0 1.0 ! wjp
2 581.3 6.506 2.0 0.0 1.0 ! wjp
2 581.3 6.506 2.0 0.0 1.0 ! wjp
2 485.6 6.440 0.3 0.0 1.0 ! wjp
2 485.6 6.440 0.3 0.0 1.0 ! wjp
2 485.6 6.440 0.3 0.0 1.0 ! wjp
2 485.6 6.440 0.3 0.0 1.0 ! wjp
2 485.6 6.440 0.3 0.0 1.0 ! wjp
2 459.6 6.253 0.0 0.0 1.0 ! wjp
2 437.3 6.168 0.0 0.0 1.0 ! wjp
2 437.3 6.168 0.0 0.0 1.0 ! wjp
2 437.3 6.168 0.0 0.0 1.0 ! wjp
2 437.3 6.168 0.0 0.0 1.0 ! wjp
2 437.3 6.168 0.0 0.0 1.0 ! wjp
2 437.3 6.168 0.0 0.0 1.0 ! wjp
2 437.3 6.168 0.0 0.0 1.0 ! wjp
2 437.3 6.168 0.0 0.0 1.0 ! wjp
2 437.3 6.168 0.0 0.0 1.0 ! wjp
2 561.0 6.317 1.7 0.0 1.0 ! wjp
2 561.0 6.317 1.7 0.0 1.0 ! wjp
2 561.0 6.317 1.7 0.0 1.0 ! wjp
2 561.0 6.317 1.7 0.0 1.0 ! wjp
2 561.0 6.317 1.7 0.0 1.0 ! wjp
2 561.0 6.317 1.7 0.0 1.0 ! wjp
2 561.0 6.317 1.7 0.0 1.0 ! wjp
2 561.0 6.317 1.7 0.0 1.0 ! wjp
2 457.8 6.173 0.3 0.0 1.0 ! wjp
2 439.2 6.151 0.0 0.0 1.0 ! wjp
2 439.2 6.151 0.0 0.0 1.0 ! wjp
2 439.2 6.151 0.0 0.0 1.0 ! wjp
2 439.2 6.151 0.0 0.0 1.0 ! wjp
2 439.2 6.151 0.0 0.0 1.0 ! wjp
2 439.2 6.151 0.0 0.0 1.0 ! wjp
2 439.2 6.151 0.0 0.0 1.0 ! wjp
2 427.4 5.946 0.0 0.0 1.0 ! wjp
2 406.1 5.842 0.0 0.0 1.0 ! wjp
2 416.7 5.852 0.0 0.0 1.0 ! wjp
2 422.5 5.870 0.0 0.0 1.0 ! wjp
2 422.5 5.870 0.0 0.0 1.0 ! wjp
2 406.1 5.842 0.0 0.0 1.0 ! wjp

1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000

!
!
!
!
!
!
!
!
!
!

singh
singh
singh
singh
singh
singh
singh
singh
singh
singh

gc6h13
hc6h13
ac6h13
bc6h13
cc6h13
dc6h13
ec6h13
c6h13oh-1
fc6h13o
gc6h13o
hc6h13o
ac6h13o
bc6h13o
cc6h13o
dc6h13o
ec6h13o
neoc6h12
kc6h12
jc6h12
cc6h12
c-c6h12-c
h-c6h12
h-c6h12-c
bc6h12
c6h12-3
c6h12-c-3
c6h12-2
c6h12-c-2
c6h12-1
ac6h12
dc6h12
neoc6h11
ic6h11
ic6h12
nc5h12
neoc5h12
neoc5h11
ic5h12
nc5h12
nc5h12
nc5h12
ic5h12
ic5h12
ic5h12
ic5h12
ac5h11
bc5h11
cc5h11
dc5h11
cc5h10
c5h11-1
c5h11-2
c5h11-3
c5h11oh-1
ic5h11oh-1
ic5h11oh-2
c5h11o-1
c5h11o-2
c5h11o-3
ac5h11o

2
2
2
2

406.1 5.842 0.0 0.0 1.0 ! wjp

406.1 5.842 0.0 0.0 1.0 ! wjp
422.5 5.870 0.0 0.0 1.0 ! wjp
422.5 5.870 0.0 0.0 1.0 ! wjp
2 422.5 5.870 0.0 0.0 1.0 ! wjp
2 422.5 5.870 0.0 0.0 1.0 ! wjp
2 422.5 5.870 0.0 0.0 1.0 ! wjp
2 541.5 5.674 1.8 0.0 1.0 ! wjp
2 541.5 5.674 1.8 0.0 1.0 ! wjp
2 541.5 5.674 1.8 0.0 1.0 ! wjp
2 541.5 5.674 1.8 0.0 1.0 ! wjp
2 541.5 5.674 1.8 0.0 1.0 ! wjp
2 541.5 5.674 1.8 0.0 1.0 ! wjp
2 541.5 5.674 1.8 0.0 1.0 ! wjp
2 541.5 5.674 1.8 0.0 1.0 ! wjp
2 541.5 5.674 1.8 0.0 1.0 ! wjp
2 397.9 5.767 0.0 0.0 1.0 ! wjp
2 435.9 5.807 0.0 0.0 1.0 ! wjp
2 415.3 5.794 0.0 0.0 1.0 ! wjp
2 414.4 5.872 0.0 0.0 1.0 ! wjp
2 411.9 5.860 0.0 0.0 1.0 ! wjp
2 430.6 5.843 0.0 0.0 1.0 ! wjp
2 433.6 5.825 0.0 0.0 1.0 ! wjp
2 430.1 5.833 0.0 0.0 1.0 ! wjp
2 431.5 5.859 0.0 0.0 1.0 ! wjp
2 428.9 5.830 0.3 0.0 1.0 ! wjp
2 429.6 5.829 0.0 0.0 1.0 ! wjp
2 432.4 5.827 0.0 0.0 1.0 ! wjp
2 423.2 5.834 0.4 0.0 1.0 ! wjp
2 430.1 5.833 0.0 0.0 1.0 ! wjp
2 414.4 5.872 0.0 0.0 1.0 ! wjp
2 397.9 5.767 0.0 0.0 1.0 ! wjp
2 430.1 5.833 0.0 0.0 1.0 ! wjp
2 430.1 5.833 0.0 0.0 1.0 ! wjp
2 391.7 5.591 0.0 0.0 1.0 ! wjp
2 357.8 5.550 0.0 0.0 1.0 ! wjp
2 357.8 5.550 0.0 0.0 1.0 ! wjp
2 382.1 5.548 0.0 0.0 1.0 ! wjp
2 391.7 5.591 0.0 0.0 1.0 ! wjp
2 391.7 5.591 0.0 0.0 1.0 ! wjp
2 391.7 5.591 0.0 0.0 1.0 ! wjp
2 382.1 5.548 0.0 0.0 1.0 ! wjp
2 382.1 5.548 0.0 0.0 1.0 ! wjp
2 382.1 5.548 0.0 0.0 1.0 ! wjp
2 382.1 5.548 0.0 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 451.9 6.041 0.0 0.0 1.0 ! wjp
2 431.4 5.624 1.9 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp
2 523.2 5.664 1.7 0.0 1.0 ! wjp

bc5h11o
2 523.2 5.664
cc5h11o
2 523.2 5.664
dc5h11o
2 523.2 5.664
neoc5h11o
2 523.2 5.664
c2h5coc2h5
2 476.7 5.714
ic3h7coch3
2 469.0 5.632
nc3h7coch3
2 477.0 5.735
c-c5h10
2 372.1 5.446
bc5h10
2 391.4 5.550
ac5h10
2 386.6 5.532
c5h10-2
2 396.8 5.458
c5h10-1
2 386.2 5.489
c5h9
2 396.8 5.458
ic5h9
2 386.6 5.532
c4h10
2 350.9 5.206
nc4h10
2 350.9 5.206
ic4h10
2 335.7 5.208
nc4h9oh
2 502.2 5.356
ic4h7oh
2 502.2 5.356
ic4h6oh
2 502.2 5.356
ic3h7cho
2 436.4 5.352
nc3h7cho
2 464.2 5.009
ic3h7co
2 436.4 5.352
nc3h7co
2 464.2 5.009
ic3h6cho
2 436.4 5.352
tc3h6cho
2 436.4 5.352
tc3h6ocho
2 436.4 5.352
ic3h6co
2 436.4 5.352
ic3h5cho
2 436.4 5.352
ic3h5co
2 436.4 5.352
ic4h8
2 344.5 5.089
c4h8-2
2 354.1 5.135
c4h8-s-2
2 359.7 5.076
c4h8-1
2 345.7 5.088
c4h6-1,3
2 350.4 4.984
c4h6-1,2
2 370.3 4.984
c3h6o
2 403.6 4.968
c2h5cho
2 435.2 4.662
nc3h7oh
2 481.5 4.997
ic3h7oh
2 459.5 5.036
ch3oc2h5
2 364.6 4.998
ic3h5oh
2 459.5 5.036
tc3h6oh
2 459.5 5.036
nc3h7o
2 481.5 4.997
ic3h7o
2 459.5 5.036
c3h5oh
2 481.5 4.997
c2h3cho
2 428.8 4.958
ch3co2h
2 514.0 5.007
ch3co2
2 514.0 5.007
ch3co3
2 514.0 5.007
ch3co3h
2 514.0 5.007
c2h3o1-2
2 387.3 4.349
c2h4o
2 387.3 4.349
c2h4o1-2
2 387.3 4.349
ch2cch2oh
2 481.5 4.997
!
!added transport data
coc*ooc
2 543.4 5.095
bbook (Steele, Chirico, et al., 1997)
coc*oocj
2 543.4 5.095

1.7 0.0 1.0 !

1.7 0.0 1.0 !
1.7 0.0 1.0 !
1.7 0.0 1.0 !
2.7 0.0 1.0 !
2.8 0.0 1.0 !
2.5 0.0 1.0 !
0.0 0.0 1.0 !
0.0 0.0 1.0 !
0.5 0.0 1.0 !
0.0 0.0 1.0 !
0.4 0.0 1.0 !
0.0 0.0 1.0 !
0.5 0.0 1.0 !
0.0 0.0 1.0 !
0.0 0.0 1.0 !
0.1 0.0 1.0 !
1.8 0.0 1.0 !
1.8 0.0 1.0 !
1.8 0.0 1.0 !
0.0 0.0 1.0 !
2.6 0.0 1.0 !
0.0 0.0 1.0 !
2.6 0.0 1.0 !
0.0 0.0 1.0 !
0.0 0.0 1.0 !
0.0 0.0 1.0 !
0.0 0.0 1.0 !
0.0 0.0 1.0 !
0.0 0.0 1.0 !
0.5 0.0 1.0 !
0.0 0.0 1.0 !
0.3 0.0 1.0 !
0.3 0.0 1.0 !
0.0 0.0 1.0 !
0.4 0.0 1.0 !
2.0 0.0 1.0 !
2.7 0.0 1.0 !
1.7 0.0 1.0 !
1.7 0.0 1.0 !
1.2 0.0 1.0 !
1.7 0.0 1.0 !
1.7 0.0 1.0 !
1.7 0.0 1.0 !
1.7 0.0 1.0 !
1.7 0.0 1.0 !
2.9 0.0 1.0 !
1.3 0.0 1.0 !
1.3 0.0 1.0 !
1.3 0.0 1.0 !
1.3 0.0 1.0 !
1.9 0.0 1.0 !
1.9 0.0 1.0 !
1.9 0.0 1.0 !
1.7 0.0 1.0 !

wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
wjp
ch3co2h
ch3co2h
ch3co2h
c2h4o
wjp
wjp
wjp

1.7 0.0 1.0 !

Tc and Pc from Nist We

1.7 0.0 1.0 !

coc*ooc

coc*ooh
coc*ooh
coc*ooj
cjoc*ooh
ocho
hoco
hocho
chooco
ch3och2och2
ch3och2och3
ch3ochoch3
am1oohm*o
am1oohmoo
amm1o
amm1oo
amm1ooh
amm1oohm*o
amm1oohmj
amm1oohmoo
ammcy1om
ammooh1oo
ammmo
ammmoo
ammmooh
ammmooh1j
ammmooh1oo

2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2

543.4
543.4
543.4
543.4
498.0
498.0
498.0
395.0
435.5
435.5
435.5
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0
395.0

5.095
5.095
5.095
5.095
3.590
3.590
3.590
4.037
4.860
4.860
4.860
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037
4.037

1.7
1.7
1.7
1.7
0.0
0.0
0.0
1.3
2.9
2.9
2.9
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3
1.3

0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0

1.0
1.0
1.0
1.0
2.0
2.0
2.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0

!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!
!

coc*ooc
coc*ooc
coc*ooc
coc*ooc
wjp
wjp
wjp
och2ocho
ch3coch2o
ch3coch2o
ch3coch2o
och2ocho
och2ocho
och2ocho
och2ocho
och2ocho
och2ocho
och2och
och2ocho
och2ocho
och2ocho
och2ocho
och2ocho
och2ocho
och2ocho
och2ocho