/[CaltechMech]/thermo.dat
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Revision 2.0 - (hide annotations) (download)
Wed Sep 10 23:38:04 2014 UTC (9 years, 8 months ago) by gblanqu
Branch: MAIN
First import after the server crash
1 gblanqu 2.0 THERMO
2     298.000 1000.000 5000.000
3    
4     ! DfH : heat of formation at 298K
5     ! Cp : heat capacity at 298K
6     ! S : entropy at 298K
7    
8    
9     ! ** Thermodynamic properties taken from **
10     !
11     ! Alexander Burcat and Branko Ruscic
12     ! Ideal Gas Thermochemical Database with updates from Active Thermochemical Tables
13     !
14     ! <http://garfield.chem.elte.hu/Burcat/burcat.html>; 9 January 2013
15     !
16    
17     ! CAS# : 7727-37-9
18     ! DfH = 0.00 kJ/mol, Cp = 29.12 J/mol/K, S = 191.61 J/mol/K
19     N2 REF ELEMENT G 8/02N 2 0 0 0G 200.000 6000.000 1000.000 1
20     2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2
21     -9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3
22     2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 0.00000000E+00 4
23    
24     ! CAS# : 7440-37-1
25     ! DfH = 0.00 kJ/mol, Cp = 20.79 J/mol/K, S = 154.85 J/mol/K
26     AR REF ELEMENT G 5/97AR 1 0 0 0G 200.000 6000.000 1000.000 1
27     2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
28     -7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
29     0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00 0.00000000E+00 4
30    
31     ! CAS# : 12385-13-6
32     ! DfH = 218.00 kJ/mol, Cp = 20.79 J/mol/K, S = 114.72 J/mol/K
33     H L 6/94H 1 0 0 0G 200.000 6000.000 1000.000 1
34     0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
35     0.25473660E+05-0.44668285E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
36     0.00000000E+00 0.00000000E+00 0.25473660E+05-0.44668285E+00 0.26219035E+05 4
37     ! CAS# : 1333-74-0
38     ! DfH = 0.00 kJ/mol, Cp = 28.84 J/mol/K, S = 130.68 J/mol/K
39     H2 REF ELEMENT tpis78H 2 0 0 0G 200.000 6000.000 1000.000 1
40     2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16 2
41     -8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
42     2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 0.00000000E+00 4
43    
44     ! CAS# : 17778-80-2
45     ! DfH = 249.17 kJ/mol, Cp = 21.91 J/mol/K, S = 161.06 J/mol/K
46     O L 1/90O 1 0 0 0G 200.000 6000.000 1000.000 1
47     2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2
48     2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
49     -6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 2.99687009E+04 4
50     ! CAS# : 7782-44-7
51     ! DfH = 0.00 kJ/mol, Cp = 29.38 J/mol/K, S = 205.15 J/mol/K
52     O2 REF ELEMENT TPIS89O 2 0 0 0G 200.000 6000.000 1000.000 1
53     3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2
54     -1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
55     -9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00 4
56    
57     ! CAS# : 3352-57-6
58     ! DfH = 37.30 kJ/mol, Cp = 29.89 J/mol/K, S = 183.74 J/mol/K
59     OH IU3/03O 1H 1 0 0G 200.000 6000.000 1000.000 1
60     2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2
61     3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3
62     -3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4.48615380E+03 4
63     ! CAS# : 7732-18-5
64     ! DfH =-241.82 kJ/mol, Cp = 33.59 J/mol/K, S = 188.83 J/mol/K
65     H2O L 5/89H 2O 1 0 0G 200.000 6000.000 1000.000 1
66     0.26770389E+01 0.29731816E-02-0.77376889E-06 0.94433514E-10-0.42689991E-14 2
67     -0.29885894E+05 0.68825500E+01 0.41986352E+01-0.20364017E-02 0.65203416E-05 3
68     -0.54879269E-08 0.17719680E-11-0.30293726E+05-0.84900901E+00-0.29084817E+05 4
69     ! CAS# : 3170-83-0
70     ! DfH = 12.30 kJ/mol, Cp = 34.89 J/mol/K, S = 229.10 J/mol/K
71     HO2 T 1/09H 1O 2 0 0G 200.000 5000.000 1000.000 1
72     4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2
73     3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3
74     -2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 1.47886045E+03 4
75     ! CAS# : 7722-84-1
76     ! DfH =-135.88 kJ/mol, Cp = 42.42 J/mol/K, S = 234.54 J/mol/K
77     H2O2 T 8/03H 2O 2 0 0G 200.000 6000.000 1000.000 1
78     4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2
79     -1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3
80     -2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00-1.63425145E+04 4
81    
82     ! CAS# : 7440-44-0
83     ! DfH = 716.67 kJ/mol, Cp = 20.84 J/mol/K, S = 158.10 J/mol/K
84     C L 7/88C 1 0 0 0G 200.000 6000.000 1000.000 1
85     0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2
86     0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3
87     -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 4
88     ! CAS# : 630-08-0
89     ! DfH =-110.53 kJ/mol, Cp = 29.14 J/mol/K, S = 197.66 J/mol/K
90     CO RUS 79C 1O 1 0 0G 200.000 6000.000 1000.000 1
91     0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2
92     -0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3
93     0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01-0.13293628E+05 4
94     ! CAS# : 124-38-9
95     ! DfH =-393.51 kJ/mol, Cp = 37.14 J/mol/K, S = 213.79 J/mol/K
96     CO2 L 7/88C 1O 2 0 0G 200.000 6000.000 1000.000 1
97     0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2
98     -0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3
99     0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01-0.47328105E+05 4
100     ! CAS# : 2597-44-6
101     ! DfH = 42.30 kJ/mol, Cp = 34.68 J/mol/K, S = 224.28 J/mol/K
102     HCO T 5/03C 1H 1O 1 0G 200.000 6000.000 1000.000 1
103     3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2
104     3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3
105     -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 4
106    
107    
108    
109     ! ** Thermodynamic properties taken from **
110     !
111     ! "Database of Small Molecule Thermochemistry for Combustion"
112     ! Goldsmith, Magoon, Green
113     ! J. Phys. Chem. A 116 (2012) 9033-9057
114     !
115    
116     ! Species not considered
117     ! -> C3H8: wrong entropy: too high by 6J/mol/K
118     ! -> N-C4H5: wrong entropy: way too low
119     ! -> C4H6 : wrong entropy
120    
121     ! CAS# : 3315-37-5
122     ! DfH = 596.11 kJ/mol, Cp = 29.11 J/mol/K, S = 182.82 J/mol/K
123     CH H 1 C 1 O 0 G 298.0 3000.0 1000.0 1
124     2.74348624E+00 1.52989360E-03-5.52389459E-07 8.80014113E-11-4.60454258E-15 2
125     7.08809970E+04 6.08287339E+00 3.59786591E+00-5.44427017E-04 6.03986457E-07 3
126     5.80967707E-10-4.34005808E-13 7.06409577E+04 1.62018856E+00 4
127    
128     ! CAS# : 2465-56-7
129     ! DfH = 392.86 kJ/mol, Cp = 34.72 J/mol/K, S = 195.15 J/mol/K
130     T-CH2 H 2 C 1 O 0 G 298.0 3000.0 1000.0 1
131     3.03963103E+00 3.06098054E-03-9.34182390E-07 1.07128289E-10-9.30010209E-16 2
132     4.62928160E+04 5.45440820E+00 3.40215504E+00 3.46667360E-03-3.77573716E-06 3
133     3.12335389E-09-9.43817916E-13 4.61091515E+04 3.19557878E+00 4
134     ! CAS# : 2465-56-7
135     ! DfH = 429.18 kJ/mol, Cp = 33.75 J/mol/K, S = 189.11 J/mol/K
136     S-CH2 H 2 C 1 O 0 G 298.0 3000.0 1000.0 1
137     2.28071747E+00 4.60602412E-03-1.97447412E-06 4.09217875E-10-3.33894485E-14 2
138     5.08537803E+04 8.70740526E+00 4.09382097E+00-1.57355496E-03 6.14481761E-06 3
139     -4.54290901E-09 1.16592128E-12 5.04222053E+04-3.46255517E-01 4
140     ! CAS# : 50-00-0
141     ! DfH = -109.57 kJ/mol, Cp = 35.27 J/mol/K, S = 218.50 J/mol/K
142     CH2O H 2 C 1 O 1 G 298.0 3000.0 1000.0 1
143     1.21253087E+00 1.03100703E-02-5.32426860E-06 1.32521523E-09-1.29097877E-13 2
144     -1.39186182E+04 1.66174479E+01 4.02550517E+00-4.06770880E-03 2.17177398E-05 3
145     -2.08782820E-08 6.59719571E-12-1.43510901E+04 3.76247699E+00 4
146    
147     ! CAS# : 2229-07-4
148     ! DfH = 147.29 kJ/mol, Cp = 39.14 J/mol/K, S = 194.52 J/mol/K
149     CH3 H 3 C 1 O 0 G 298.0 3000.0 1000.0 1
150     2.45689312E+00 6.85662424E-03-2.73009660E-06 5.22525136E-10-3.90098356E-14 2
151     1.67951949E+04 7.68715124E+00 3.52930959E+00 3.93813981E-03 3.59568786E-07 3
152     -1.19085850E-09 4.30776377E-13 1.64865209E+04 2.10649376E+00 4
153     ! CAS# : 2597-43-5
154     ! DfH = -15.03 kJ/mol, Cp = 47.79 J/mol/K, S = 243.76 J/mol/K
155     CH2OH H 3 C 1 O 1 G 298.0 3000.0 1000.0 1
156     4.00727361E+00 8.29366647E-03-3.67893214E-06 8.10551112E-10-7.17299662E-14 2
157     -3.40058619E+03 4.01290816E+00 2.82495458E+00 1.12705233E-02-4.57074212E-06 3
158     -1.60781616E-09 1.44390945E-12-3.10796166E+03 1.00763394E+01 4
159     ! CAS# : 2143-68-2
160     ! DfH = 20.46 kJ/mol, Cp = 41.17 J/mol/K, S = 227.98 J/mol/K
161     CH3O H 3 C 1 O 1 G 298.0 3000.0 1000.0 1
162     1.84600348E+00 1.27916998E-02-6.49261849E-06 1.59518222E-09-1.53886597E-13 2
163     1.35518213E+03 1.32648102E+01 2.05790201E+00 9.53454644E-03 2.56323913E-06 3
164     -7.59370108E-09 3.02439392E-12 1.41480580E+03 1.27986825E+01 4
165    
166     ! CAS# : 67-56-1
167     ! DfH =-202.06 kJ/mol, Cp = 44.15 J/mol/K, S = 239.55 J/mol/K
168     CH3OH H 4 C 1 O 1 G 298.0 3000.0 1000.0 1
169     1.20506556E+00 1.52693588E-02-7.35564052E-06 1.74086533E-09-1.63557134E-13 2
170     -2.52734175E+04 1.77172879E+01 3.66108629E+00 3.78050479E-04 2.45757569E-05 3
171     -2.72736479E-08 9.35484626E-12-2.55776356E+04 6.96921095E+00 4
172    
173     ! CAS# : 2143-58-0
174     ! DfH = 13.67 kJ/mol, Cp = 50.35 J/mol/K, S = 269.82 J/mol/K
175     CH3O2 H 3 C 1 O 2 G 298.0 3000.0 1000.0 1
176     2.64738112E+00 1.48477436E-02-7.61804675E-06 1.89383796E-09-1.84785879E-13 2
177     1.68741990E+02 1.30489369E+01 2.98319406E+00 8.41462643E-03 1.08731853E-05 3
178     -1.71342331E-08 6.44935730E-12 3.15932734E+02 1.26008790E+01 4
179    
180     ! CAS# : 74-82-8
181     ! DfH = -74.60 kJ/mol, Cp = 35.69 J/mol/K, S = 186.37 J/mol/K
182     CH4 H 4 C 1 O 0 G 298.0 3000.0 1000.0 1
183     -2.12057774E-01 1.39686455E-02-6.59704471E-06 1.52400370E-09-1.39628424E-13 2
184     -9.26338717E+03 2.00089507E+01 4.16716351E+00-6.31932813E-03 2.98516596E-05 3
185     -2.80272841E-08 8.87170742E-12-1.00626350E+04-5.80421443E-01 4
186    
187     ! CAS# : 2122-48-7
188     ! DfH = 568.41 kJ/mol, Cp = 43.30 J/mol/K, S = 216.33 J/mol/K
189     C2H H 1 C 2 O 0 G 298.0 3000.0 1000.0 1
190     4.16753732E+00 2.88848340E-03-1.06816897E-06 1.82101263E-10-1.12577551E-14 2
191     6.70565679E+04 1.58833761E+00 4.54105715E+00 3.23522334E-03-4.59654660E-06 3
192     4.70503399E-09-1.72607263E-12 6.68980338E+04-6.53337642E-01 4
193     ! CAS# : 74-86-2
194     ! DfH = 228.87 kJ/mol, Cp = 42.91 J/mol/K, S = 199.94 J/mol/K
195     C2H2 H 2 C 2 O 0 G 298.0 3000.0 1000.0 1
196     4.20453369E+00 5.72745973E-03-2.29545656E-06 4.44130884E-10-3.36445221E-14 2
197     2.59806724E+04-1.67122889E+00 6.11881334E-01 2.35511205E-02-3.51876788E-05 3
198     2.71287984E-08-8.05709816E-12 2.65590923E+04 1.48793590E+01 4
199     ! CAS# : 2143-69-3
200     ! DfH = 412.24 kJ/mol, Cp = 44.01 J/mol/K, S = 222.43 J/mol/K
201     H2C2 H 2 C 2 O 0 G 298.0 3000.0 1000.0 1
202     3.55940431E+00 6.63046498E-03-3.04314025E-06 6.82789283E-10-6.07920850E-14 2
203     4.82608362E+04 4.64515655E+00 3.30534025E+00 8.32543737E-03-6.57629984E-06 3
204     3.68042609E-09-9.66177637E-13 4.82768018E+04 5.69891045E+00 4
205     ! CAS# : 2669-89-8
206     ! DfH = 298.03 kJ/mol, Cp = 43.44 J/mol/K, S = 233.65 J/mol/K
207     C2H3 H 3 C 2 O 0 G 298.0 3000.0 1000.0 1
208     2.78908545E+00 1.09134748E-02-5.21420437E-06 1.21793184E-09-1.12696119E-13 2
209     3.45198029E+04 9.04370883E+00 1.24592766E+00 1.68943133E-02-1.37100903E-05 3
210     6.43932293E-09-1.27588205E-12 3.48317928E+04 1.65209024E+01 4
211     ! CAS# : 74-85-1
212     ! DfH = 52.26 kJ/mol, Cp = 42.35 J/mol/K, S = 218.90 J/mol/K
213     C2H4 H 4 C 2 O 0 G 298.0 3000.0 1000.0 1
214     1.21215839E+00 1.61560224E-02-7.89891848E-06 1.88672649E-09-1.78219665E-13 2
215     5.21965698E+03 1.48068311E+01 1.26077718E+00 1.25535099E-02 3.91765744E-06 3
216     -1.11347591E-08 4.58058379E-12 5.33704654E+03 1.53160033E+01 4
217     ! CAS# : 2025-56-1
218     ! DfH = 121.20 kJ/mol, Cp = 51.06 J/mol/K, S = 247.67 J/mol/K
219     C2H5 H 5 C 2 O 0 G 298.0 3000.0 1000.0 1
220     1.39424662E+00 1.85742180E-02-9.00112446E-06 2.12877239E-09-1.99100582E-13 2
221     1.34011406E+04 1.66581828E+01 2.01543665E+00 1.36856127E-02 3.09981682E-06 3
222     -9.89324355E-09 3.98938932E-12 1.33584121E+04 1.41655049E+01 4
223     ! CAS# : 74-84-0
224     ! DfH = -83.88 kJ/mol, Cp = 52.33 J/mol/K, S = 229.25 J/mol/K
225     C2H6 H 6 C 2 O 0 G 298.0 3000.0 1000.0 1
226     3.68691990E-02 2.36238011E-02-1.15795684E-05 2.76430238E-09-2.60500835E-13 2
227     -1.10418516E+04 2.08390764E+01 2.06504612E+00 1.17762358E-02 1.32773626E-05 3
228     -1.95211261E-08 6.98738503E-12-1.13101096E+04 1.18645311E+01 4
229    
230     ! CAS# : 12071-23-7
231     ! DfH = 381.38 kJ/mol, Cp = 43.26 J/mol/K, S = 233.90 J/mol/K
232     C2O H 0 C 2 O 1 G 298.0 3000.0 1000.0 1
233     4.58837229E+00 3.86436338E-03-2.17692018E-06 5.76318726E-10-5.86891638E-14 2
234     4.42753663E+04 7.61009972E-01 3.45702968E+00 7.88434514E-03-8.17514991E-06 3
235     5.03802973E-09-1.41080959E-12 4.45511242E+04 6.40597407E+00 4
236     ! CAS# : 436-51-4
237     ! DfH = -48.91 kJ/mol, Cp = 51.39 J/mol/K, S = 241.42 J/mol/K
238     CH2CO H 2 C 2 O 1 G 298.0 3000.0 1000.0 1
239     4.24408656E+00 9.50856221E-03-4.60045649E-06 1.08459628E-09-1.01014433E-13 2
240     -7.60843408E+03 2.02741024E+00 1.84575741E+00 2.00191634E-02-2.24248148E-05 3
241     1.47947272E-08-4.09905914E-12-7.15187655E+03 1.34255266E+01 4
242     ! CAS# : 51095-15-9
243     ! DfH = 177.62 kJ/mol, Cp = 50.06 J/mol/K, S = 246.34 J/mol/K
244     HCCO H 1 C 2 O 1 G 298.0 3000.0 1000.0 1
245     5.00393576E+00 5.37847238E-03-2.57702189E-06 6.01265265E-10-5.54080163E-14 2
246     1.95977241E+04-5.12761106E-01 3.04318442E+00 1.46102883E-02-1.94446292E-05 3
247     1.44842720E-08-4.34187202E-12 1.99516444E+04 8.67756410E+00 4
248    
249     ! CAS# : 2154-50-9
250     ! DfH = -12.80 kJ/mol, Cp = 65.88 J/mol/K, S = 280.02 J/mol/K
251     C2H5O H 5 C 2 O 1 G 298.0 3000.0 1000.0 1
252     2.85434976E+00 2.11633718E-02-1.06528048E-05 2.60003906E-09-2.49508340E-13 2
253     -3.32033480E+03 1.13715907E+01 2.73919981E+00 1.81013080E-02-7.21353332E-08 3
254     -8.91603780E-09 3.86311285E-12-3.14454778E+03 1.27492845E+01 4
255     ! CAS# : 6912-06-7
256     ! DfH = 18.55 kJ/mol, Cp = 53.02 J/mol/K, S = 259.11 J/mol/K
257     CH2CHO H 3 C 2 O 1 G 298.0 3000.0 1000.0 1
258     3.63026330E+00 1.41239404E-02-7.16478146E-06 1.76263004E-09-1.70391996E-13 2
259     4.29875072E+02 6.20577997E+00 9.86311004E-01 2.24920216E-02-1.64812936E-05 3
260     5.86617239E-09-6.81551147E-13 1.07163704E+03 1.95196726E+01 4
261     ! CAS# : 75-07-0
262     ! DfH =-165.82 kJ/mol, Cp = 54.05 J/mol/K, S = 263.85 J/mol/K
263     CH3CHO H 4 C 2 O 1 G 298.0 3000.0 1000.0 1
264     1.67215938E+00 1.94264694E-02-9.92486315E-06 2.45289244E-09-2.37837800E-13 2
265     -2.12797614E+04 1.67054665E+01 2.93890043E+00 9.57900047E-03 1.29601852E-05 3
266     -1.88434352E-08 6.75416947E-12-2.13254369E+04 1.17108482E+01 4
267    
268     ! CAS# : 67152-18-5
269     ! DfH = 546.75 kJ/mol, Cp = 70.31 J/mol/K, S = 267.19 J/mol/K
270     C3H2 H 2 C 3 O 0 G 298.0 3000.0 1000.0 1
271     7.06992917E+00 5.39308160E-03-2.17231495E-06 4.25227595E-10-3.28500977E-14 2
272     6.34378880E+04-9.64827316E+00 6.45665171E+00 8.89254866E-03-8.95504077E-06 3
273     5.94559895E-09-1.65668523E-12 6.35070148E+04-6.95417172E+00 4
274     ! CAS# : 624-67-9
275     ! DfH = 133.11 kJ/mol, Cp = 63.04 J/mol/K, S = 274.54 J/mol/K
276     C3H2O H 2 C 3 O 1 G 298.0 3000.0 1000.0 1
277     5.31410671E+00 1.22279679E-02-6.20010834E-06 1.52180253E-09-1.46619944E-13 2
278     1.37866038E+04-9.93345264E-01 1.94611473E+00 2.57235531E-02-2.76448049E-05 3
279     1.73960389E-08-4.70375299E-12 1.44979029E+04 1.53465533E+01 4
280    
281     ! CAS# : 2932-78-7
282     ! DfH = 352.69 kJ/mol, Cp = 62.23 J/mol/K, S = 253.96 J/mol/K
283     C3H3 H 3 C 3 O 0 G 298.0 3000.0 1000.0 1
284     5.41604537E+00 1.08427859E-02-4.96799332E-06 1.11479063E-09-9.93561209E-14 2
285     4.02658887E+04-3.58271876E+00 1.44429967E+00 2.92245219E-02-3.73145926E-05 3
286     2.65499987E-08-7.59795522E-12 4.09698840E+04 1.50409393E+01 4
287    
288     ! CAS# : 463-49-0
289     ! DfH = 188.80 kJ/mol, Cp = 58.21 J/mol/K, S = 242.80 J/mol/K
290     ! Entropy reduced due to incorrect group symmetry (-R ln 2)
291     A-C3H4 H 4 C 3 O 0 G 298.0 3000.0 1000.0 1
292     3.43159468E+00 1.71103992E-02-8.38713415E-06 2.00354533E-09-1.88971742E-13 2
293     2.08647994E+04 4.58476454E+00 3.15889164E-01 2.88138003E-02-2.49012728E-05 3
294     1.23835639E-08-2.64254719E-12 2.15292277E+04 1.98143517E+01 4
295     ! CAS# : 74-99-7
296     ! DfH = 185.43 kJ/mol, Cp = 60.73 J/mol/K, S = 248.30 J/mol/K
297     P-C3H4 H 4 C 3 O 0 G 298.0 3000.0 1000.0 1
298     3.30522172E+00 1.70118700E-02-8.22756653E-06 1.94120304E-09-1.81071889E-13 2
299     2.05627722E+04 5.97918305E+00 1.40588187E+00 2.44196800E-02-1.92413951E-05 3
300     9.34220606E-09-2.07671659E-12 2.09583614E+04 1.52053723E+01 4
301    
302     ! CAS# : 1981-80-2
303     ! DfH = 170.01 kJ/mol, Cp = 61.97 J/mol/K, S = 257.80 J/mol/K
304     A-C3H5 H 5 C 3 O 0 G 298.0 3000.0 1000.0 1
305     3.53747862E+00 2.02102168E-02-9.89265581E-06 2.36380077E-09-2.23220835E-13 2
306     1.83762706E+04 4.74822758E+00-1.09108080E+00 3.70741552E-02-3.26737781E-05 3
307     1.58472399E-08-3.16091668E-12 1.93832476E+04 2.74877503E+01 4
308     ! CAS# : 15552-77-9
309     ! DfH = 253.41 kJ/mol, Cp = 63.11 J/mol/K, S = 274.00 J/mol/K
310     T-C3H5 H 5 C 3 O 0 G 298.0 3000.0 1000.0 1
311     2.36288328E+00 2.15547888E-02-1.07842989E-05 2.61984410E-09-2.50507107E-13 2
312     2.88377470E+04 1.33587759E+01 2.47223165E+00 1.75096865E-02 1.54166152E-06 3
313     -1.03357169E-08 4.31484742E-12 2.89681156E+04 1.36627279E+01 4
314     ! CAS# : 6067-68-1
315     ! DfH = 268.30 kJ/mol, Cp = 63.68 J/mol/K, S = 271.77 J/mol/K
316     ! Entropy changed for cis/trans isomer (deg=2)
317     S-C3H5 H 5 C 3 O 0 G 298.0 3000.0 1000.0 1
318     2.88965689E+00 2.06484496E-02-1.02005529E-05 2.45220758E-09-2.32477736E-13 2
319     3.04802242E+04 1.09594051E+01 1.56451650E+00 2.36197016E-02-1.07382165E-05 3
320     -8.68979222E-11 1.19817981E-12 3.08476047E+04 1.78994346E+01 4
321     ! CAS# : ???
322     ! DfH = 99.26 kJ/mol, Cp = 76.88 J/mol/K, S = 304.27 J/mol/K
323     C3H5O H 5 C 3 O 1 G 298.0 3000.0 1000.0 1
324     4.55999003E+00 2.29569067E-02-1.17219703E-05 2.89876847E-09-2.81388328E-13 2
325     9.44510841E+03 3.75291744E+00 1.47592708E+00 3.07980197E-02-1.62687983E-05 3
326     8.03319403E-10 1.60383861E-12 1.02710410E+04 1.97163468E+01 4
327    
328     ! CAS# : 115-07-1
329     ! DfH = 19.31 kJ/mol, Cp = 64.05 J/mol/K, S = 266.56 J/mol/K
330     C3H6 H 6 C 3 O 0 G 298.0 3000.0 1000.0 1
331     1.64278374E+00 2.54878392E-02-1.26572609E-05 3.05815725E-09-2.91267032E-13 2
332     7.07032253E+02 1.53987922E+01 1.28764269E+00 2.25006139E-02-4.53932009E-07 3
333     -1.09681215E-08 4.87404921E-12 9.61516107E+02 1.81216778E+01 4
334    
335     ! CAS# : 2143-61-5
336     ! DfH = 101.67 kJ/mol, Cp = 72.25 J/mol/K, S = 290.32 J/mol/K
337     N-C3H7 H 7 C 3 O 0 G 298.0 3000.0 1000.0 1
338     2.27672113E+00 2.72426458E-02-1.33728149E-05 3.19705815E-09-3.01679976E-13 2
339     1.03498864E+04 1.41405472E+01 8.45465693E-01 3.01374053E-02-1.26376899E-05 3
340     -1.23408463E-09 1.93083372E-12 1.07500034E+04 2.16839066E+01 4
341     ! CAS# : 2025-55-0
342     ! DfH = 89.02 kJ/mol, Cp = 68.15 J/mol/K, S = 288.64 J/mol/K
343     I-C3H7 H 7 C 3 O 0 G 298.0 3000.0 1000.0 1
344     7.45963945E-01 2.96693348E-02-1.48952386E-05 3.63056876E-09-3.48223210E-13 2
345     9.22929138E+03 2.21086946E+01 2.52276438E+00 1.59475347E-02 1.75812516E-05 3
346     -2.72667484E-08 1.00176034E-11 9.13905822E+03 1.50261961E+01 4
347    
348     ! CAS# : 107-02-8
349     ! DfH = -64.96 kJ/mol, Cp = 70.35 J/mol/K, S = 273.76 J/mol/K
350     C2H3CHO H 4 C 3 O 1 G 298.0 3000.0 1000.0 1
351     4.27745325E+00 2.08995067E-02-1.10621906E-05 2.80392911E-09-2.76871274E-13 2
352     -1.01465486E+04 2.26814496E+00 1.30858881E+00 2.90665687E-02-1.85267312E-05 3
353     5.10575873E-09-3.12357850E-13-9.34139504E+03 1.75831373E+01 4
354     ! CAS # 67-64-1
355     ! DfH = -217.70 kJ/mol, Cp = 73.02 J/mol/K, S = 297.01 J/mol/K
356     CH3COCH3 H 6 C 3 O 1 G 298.0 3000.0 1000.0 1
357     2.18783793E+00 2.83158546E-02-1.43413978E-05 3.52155814E-09-3.39809566E-13 2
358     -2.81188108E+04 1.50799896E+01 1.82909358E+00 2.37226695E-02 2.60795923E-06 3
359     -1.51649132E-08 6.34923415E-12-2.77794505E+04 1.82331772E+01 4
360    
361     ! CAS# : 460-12-8
362     ! DfH = 460.19 kJ/mol, Cp = 71.09 J/mol/K, S = 246.80 J/mol/K
363     C4H2 H 2 C 4 O 0 G 298.0 3000.0 1000.0 1
364     7.39349743E+00 9.16907157E-03-4.11069563E-06 8.99136218E-10-7.78980564E-14 2
365     5.26083161E+04-1.54057416E+01 3.05377849E-01 4.33986344E-02-6.70390903E-05 3
366     5.24207951E-08-1.58126055E-11 5.38243126E+04 1.75516790E+01 4
367     ! CAS# : 2810-61-9
368     ! DfH = 545.30 kJ/mol, Cp = 71.96 J/mol/K, S = 287.89 J/mol/K
369     ! Entropy changed for cis/trans isomer (deg=2)
370     N-C4H3 H 3 C 4 O 0 G 298.0 3000.0 1000.0 1
371     6.56422141E+00 1.34042507E-02-6.44807027E-06 1.51313639E-09-1.40377197E-13 2
372     6.28861229E+04-6.98957064E+00 2.13222535E-02 4.24805575E-02-5.63260303E-05 3
373     4.02118860E-08-1.14945744E-11 6.41130074E+04 2.40088149E+01 4
374     ! CAS# : 63707-54-0
375     ! DfH = 497.41 kJ/mol, Cp = 78.03 J/mol/K, S = 294.36 J/mol/K
376     I-C4H3 H 3 C 4 O 0 G 298.0 3000.0 1000.0 1
377     6.71973206E+00 1.32516489E-02-6.37495931E-06 1.49521196E-09-1.38610648E-13 2
378     5.71729802E+04-6.83903579E+00 3.06680066E+00 2.96551029E-02-3.49500536E-05 3
379     2.40468166E-08-6.86564368E-12 5.78567214E+04 1.04431702E+01 4
380    
381     ! CAS# : 687-97-4
382     ! DfH = 289.12 kJ/mol, Cp = 71.61 J/mol/K, S = 277.47 J/mol/K
383     C4H4 H 4 C 4 O 0 G 298.0 3000.0 1000.0 1
384     5.24327091E+00 1.83069854E-02-8.93693194E-06 2.12849660E-09-2.00290135E-13 2
385     3.22640657E+04-2.09138164E+00-2.71672010E-01 4.06914972E-02-4.40079356E-05 3
386     2.71761272E-08-7.04648599E-12 3.33844188E+04 2.45178232E+01 4
387    
388     ! CAS# : 108179-96-0
389     ! DfH = 319.23 kJ/mol, Cp = 78.30 J/mol/K, S = 291.49 J/mol/K
390     I-C4H5 H 5 C 4 O 0 G 298.0 3000.0 1000.0 1
391     5.25595308E+00 2.19965949E-02-1.09137173E-05 2.63404317E-09-2.50557472E-13 2
392     3.57055213E+04-1.56386290E+00-4.20623364E-01 4.38861302E-02-4.32708486E-05 3
393     2.43849315E-08-5.85727339E-12 3.69066616E+04 2.60889512E+01 4
394    
395     ! CAS# : 2154-62-3
396     ! DfH = 208.58 kJ/mol, Cp = 86.40 J/mol/K, S = 316.15 J/mol/K
397     C4H7 H 7 C 4 O 0 G 298.0 3000.0 1000.0 1
398     3.86306558E+00 2.90111086E-02-1.43563882E-05 3.45949857E-09-3.28831616E-13 2
399     2.26025023E+04 7.57451611E+00 1.66437970E+00 3.35212950E-02-1.37448461E-05 3
400     -2.50144012E-09 2.70906451E-12 2.32249031E+04 1.91740483E+01 4
401     ! CAS# : 15157-95-6
402     ! DfH = 135.16 kJ/mol, Cp = 87.41 J/mol/K, S = 291.28 J/mol/K
403     T-C4H7 H 7 C 4 O 0 G 298.0 3000.0 1000.0 1
404     3.82412534E+00 2.95960754E-02-1.46407966E-05 3.52663060E-09-3.35051666E-13 2
405     1.41960801E+04 4.75160803E+00-1.75459721E+00 4.92910718E-02-4.04373485E-05 3
406     1.83479315E-08-3.47607453E-12 1.54490344E+04 3.23361598E+01 4
407    
408     ! CAS# : 106-98-9
409     ! DfH = -0.05 kJ/mol, Cp = 86.70 J/mol/K, S = 306.58 J/mol/K
410     C4H8 H 8 C 4 O 0 G 298.0 3000.0 1000.0 1
411     2.68803264E+00 3.39128117E-02-1.68838433E-05 4.08697395E-09-3.89778146E-13 2
412     -2.34978274E+03 1.17321815E+01 6.15204393E-01 3.72026724E-02-1.33449440E-05 3
413     -4.57144752E-09 3.51271156E-12-1.71741052E+03 2.29019794E+01 4
414     ! CAS# : 115-11-7
415     ! DfH = -0.05 kJ/mol, Cp = 86.70 J/mol/K, S = 306.58 J/mol/K
416     T-C4H8 H 8 C 4 O 0 G 298.0 3000.0 1000.0 1
417     2.49259256E+00 3.40780744E-02-1.69295755E-05 4.08832733E-09-3.88990590E-13 2
418     -4.32288125E+03 1.13884489E+01 1.54830321E+00 3.32263039E-02-7.91779321E-06 3
419     -7.60486417E-09 4.08847846E-12-3.92883001E+03 1.70356113E+01 4
420    
421     ! CAS# : 2492-36-6 or 2348-55-2
422     ! DfH = 80.93 kJ/mol, Cp = 95.80 J/mol/K, S = 329.02 J/mol/K
423     N-C4H9 H 9 C 4 O 0 G 298.0 3000.0 1000.0 1
424     3.20833564E+00 3.60449296E-02-1.79005440E-05 4.32298476E-09-4.11448210E-13 2
425     7.15668914E+03 1.08918936E+01 1.21293568E+00 3.89484453E-02-1.33953924E-05 3
426     -5.41878294E-09 3.91705208E-12 7.76835591E+03 2.16846675E+01 4
427     ! CAS# : 1605-73-8
428     ! DfH = 74.43 kJ/mol, Cp = 96.35 J/mol/K, S = 320.23 J/mol/K
429     T-C4H9 H 9 C 4 O 0 G 298.0 3000.0 1000.0 1
430     3.86010078E+00 3.49137619E-02-1.71617290E-05 4.10778602E-09-3.88006080E-13 2
431     6.19352809E+03 6.34511318E+00-2.58482506E-01 4.86220061E-02-3.30549314E-05 3
432     1.12417927E-08-1.21847128E-12 7.13831478E+03 2.68632497E+01 4
433    
434    
435    
436     ! ** Thermodynamic properties taken from **
437     !
438     ! Alexander Burcat and Branko Ruscic
439     ! Ideal Gas Thermochemical Database with updates from Active Thermochemical Tables
440     !
441     ! <http://garfield.chem.elte.hu/Burcat/burcat.html>; 9 January 2013
442     !
443    
444     ! CAS# : 3315-37-5
445     ! DfH = 876.16 kJ/mol, Cp = 29.16 J/mol/K, S = 177.11 J/mol/K
446     S-CH EG4/09C 1H 1 0 0G 200.000 6000.000 1000.000 1
447     2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2
448     1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3
449     3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4
450     ! CAS# : 3352-57-6
451     ! DfH = 430.50 kJ/mol, Cp = 29.15 J/mol/K, S = 179.13 J/mol/K
452     S-OH ATcT AO 1H 1 0 0G 200.000 6000.000 1000.000 1
453     2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2
454     5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3
455     3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4
456    
457     ! CAS# : 74-98-6
458     ! DfH = -104.68 kJ/mol, Cp = 73.59 J/mol/K, S = 270.31 J/mol/K
459     C3H8 g 2/00C 3H 8 0 0G 200.000 6000.000 1000.000 1
460     6.66919760E+00 2.06108751E-02-7.36512349E-06 1.18434262E-09-7.06914630E-14 2
461     -1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05 3
462     -9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00-1.25900384E+04 4
463    
464     ! CAS# : 3161-99-7
465     C6H2 T 3/92C 6H 2 0 0G 200.000 6000.000 1000.000 1
466     1.25328010E+01 8.77663210E-03-3.13296160E-06 5.03718200E-10-3.00719210E-14 2
467     7.97843380E+04-3.88585800E+01-5.41092160E-01 7.45326280E-02-1.35782520E-04 3
468     1.22266300E-07-4.18252070E-11 8.21151320E+04 2.18827100E+01 8.42887920E+04 4
469     ! CAS# : 6165-96-4
470     C8H2 T11/07C 8H 2 0 0G 200.000 6000.000 1000.000 1
471     1.63586996E+01 1.08592595E-02-3.91654796E-06 6.34107033E-10-3.80413156E-14 2
472     1.02366984E+05-5.56746562E+01-3.26701608E-01 9.43328676E-02-1.72876384E-04 3
473     1.56816538E-07-5.40488426E-11 1.05392079E+05 2.20322120E+01 1.08244503E+05 4
474    
475     ! CAS# : 100-51-6
476     A1CH2OH T10/06C 7H 8O 1 0G 200.000 6000.000 1000.000 1
477     1.51623145E+01 2.69370369E-02-9.80289631E-06 1.59282076E-09-9.57107837E-14 2
478     -1.88226234E+04-5.47426976E+01 2.85739935E+00 2.38770620E-02 8.40508017E-05 3
479     -1.33985586E-07 5.69938876E-11-1.37956049E+04 1.73101737E+01-1.13776999E+04 4
480     ! CAS# : 100-41-4
481     A1C2H5 C6H5C2H5 A11/04C 8H 10O 0 0G 200.000 6000.000 1000.000 1
482     1.56901336E+01 3.23663075E-02-1.16864578E-05 1.88989562E-09-1.13201791E-13 2
483     -4.38669907E+03-6.04442403E+01 1.24076722E+00 3.59132829E-02 7.54222474E-05 3
484     -1.31904301E-07 5.74746803E-11 1.18391719E+03 2.24682133E+01 3.58290266E+03 4
485     ! CAS# : ???
486     A1C2H4 C6H5C2H4 A11/04C 8H 9O 0 0G 200.000 6000.000 1000.000 1
487     1.61326962E+01 2.82904273E-02-1.01801876E-05 1.64176637E-09-9.81375329E-14 2
488     2.08791061E+04-6.00115413E+01 7.33299107E-01 4.59053158E-02 3.78257231E-05 3
489     -9.12367411E-08 4.25589678E-11 2.61572945E+04 2.50411074E+01 2.85902549E+04 4
490    
491     ! CAS# : 33490-95-8
492     A2O Napththoxy T 7/98C 10H 7O 1 0G 200.000 6000.000 1000.000 1
493     2.10591364E+01 2.82563070E-02-1.03328686E-05 1.68867034E-09-1.01974767E-13 2
494     4.09143507E+03-8.84963398E+01-1.15176448E+00 6.11354512E-02 3.20151083E-05 3
495     -9.94285290E-08 4.79990043E-11 1.14058756E+04 3.25584836E+01 1.38887800E+04 4
496     ! CAS# : 135-19-3
497     A2OH Naphthol T 7/98C 10H 8O 1 0G 200.000 6000.000 1000.000 1
498     2.08930252E+01 3.10560066E-02-1.14407562E-05 1.87872866E-09-1.13823881E-13 2
499     -1.35886443E+04-8.88597101E+01-2.08768263E+00 7.68099506E-02-1.53593023E-05 3
500     -4.04657632E-08 2.33759779E-11-6.29056385E+03 3.43331051E+01-3.70367466E+03 4
501    
502    
503    
504     ! ** Thermodynamic properties taken from **
505     !
506     ! "Thermochemical Properties of Polycyclic Aromatic Hydrocarbons (PAH)
507     ! from G3MP2B3 Calculations"
508     ! G. Blanquart and H. Pitsch
509     ! J. Phys. Chem. A 2007, 111, 6510 -6520
510     !
511    
512     A1 G3B3 H 6C 6O 0N 0G 300.000 3000.000 1000.000 1
513     -2.06240612E-01 4.64122440E-02-2.77653536E-05 7.88910537E-09-8.60365259E-13 2
514     8.09883905E+03 2.06566629E+01-5.51558393E+00 6.45453225E-02-4.41402928E-05 3
515     7.47712161E-09 3.10282254E-12 9.11031457E+03 4.65332293E+01 1.43778102E+04 4
516     A1C2H G3B3 H 6C 8O 0N 0G 300.000 3000.000 1000.000 1
517     5.81520488E+00 4.40872933E-02-2.52053858E-05 6.90275228E-09-7.31378908E-13 2
518     3.30271906E+04-6.49320690E+00-5.21036925E+00 8.65551944E-02-8.45007483E-05 3
519     4.21920706E-08-8.16766167E-12 3.52488620E+04 4.69445057E+01 1.98675349E+04 4
520     A1C2H3 G3B3 H 8C 8O 0N 0G 300.000 3000.000 1000.000 1
521     5.40554217E-01 6.17302362E-02-3.73947305E-05 1.07046587E-08-1.17304984E-12 2
522     1.50413170E+04 2.14502681E+01-5.38499941E+00 8.20365155E-02-5.34461878E-05 3
523     5.59095007E-09 5.61139050E-12 1.60857559E+04 5.01104513E+01 2.03770231E+04 4
524     A2 G3B3 H 8C 10O 0N 0G 300.000 3000.000 1000.000 1
525     1.76826275E+00 6.89143506E-02-4.14322176E-05 1.17914309E-08-1.28597061E-12 2
526     1.45412795E+04 1.06257927E+01-8.72434585E+00 1.05376008E-01-8.01710690E-05 3
527     2.18545974E-08 1.42066606E-12 1.66588912E+04 6.19828860E+01 2.10522087E+04 4
528     A2C2HB G3B3 H 8C 12O 0N 0G 300.000 3000.000 1000.000 1
529     7.63899557E+00 6.69335855E-02-3.91500110E-05 1.08999883E-08-1.16865999E-12 2
530     3.92947046E+04-1.61008215E+01-8.22579974E+00 1.26247551E-01-1.18140742E-04 3
531     5.43987363E-08-9.12584671E-12 4.25495114E+04 6.11604165E+01 2.68441432E+04 4
532     A2C2HA G3B3 H 8C 12O 0N 0G 300.000 3000.000 1000.000 1
533     7.55690939E+00 6.71073273E-02-3.92895768E-05 1.09479979E-08-1.17460930E-12 2
534     3.91372224E+04-1.57914447E+01-8.23047877E+00 1.26053176E-01-1.17499124E-04 3
535     5.36790980E-08-8.85462308E-12 4.23747629E+04 6.10991972E+01 2.67855027E+04 4
536     A2C2H2A G3B3 H 9C 12O 0N 0G 300.000 3000.000 1000.000 1
537     8.53385239E+00 6.87542797E-02-4.01750101E-05 1.11481146E-08-1.19062243E-12 2
538     5.27583345E+04-1.97684170E+01-9.26784872E+00 1.35043130E-01-1.29791842E-04 3
539     6.27220331E-08-1.16348577E-11 5.64832554E+04 6.71406964E+01 2.80382524E+04 4
540     A2C2H2B G3B3 H 9C 12O 0N 0G 300.000 3000.000 1000.000 1
541     7.59341132E+00 7.02776920E-02-4.10737558E-05 1.14009233E-08-1.21860863E-12 2
542     5.29378620E+04-1.44753573E+01-9.38518818E+00 1.34825796E-01-1.28962273E-04 3
543     6.14480428E-08-1.09467156E-11 5.63724233E+04 6.79544608E+01 2.78776314E+04 4
544     A2R5 G3B3 H 8C 12O 0N 0G 300.000 3000.000 1000.000 1
545     3.65432884E+00 7.52647236E-02-4.54864951E-05 1.29795341E-08-1.41730827E-12 2
546     2.65223472E+04 7.23303392E-01-1.05497902E+01 1.25536790E-01-1.03646045E-04 3
547     3.52989130E-08-1.64508384E-12 2.94426605E+04 7.02667419E+01 2.34879850E+04 4
548     ! degeneracy=2
549     A2R5C2H G3B3 H 8C 14O 0N 0G 300.000 3000.000 1000.000 1
550     9.29417049E+00 7.37696223E-02-4.35832594E-05 1.22153596E-08-1.31549318E-12 2
551     5.14110057E+04-2.48717979E+01-9.95199604E+00 1.45413562E-01-1.39200806E-04 3
552     6.55032994E-08-1.13836596E-11 5.53993662E+04 6.89952390E+01 2.93116490E+04 4
553     A2R5C2H2 G3B3 H 9C 14O 0N 0G 300.000 3000.000 1000.000 1
554     7.80126948E+00 8.14615345E-02-4.87650376E-05 1.38133442E-08-1.50000241E-12 2
555     6.50870635E+04-1.66224782E+01-9.79888742E+00 1.45400515E-01-1.28359949E-04 3
556     5.15868534E-08-6.01742362E-12 6.87094743E+04 6.93517594E+01 3.05830258E+04 4
557     A3 G3B3 H 10C 14O 0N 0G 300.000 3000.000 1000.000 1
558     3.38725839E+00 9.21885604E-02-5.57286994E-05 1.59123919E-08-1.73884258E-12 2
559     1.91061794E+04 2.24294382E+00-1.15461369E+01 1.43758163E-01-1.10869124E-04 3
560     3.12180141E-08 1.45975232E-12 2.21687904E+04 7.54982708E+01 2.82874719E+04 4
561     A4 G3B3 H 10C 16O 0N 0G 300.000 3000.000 1000.000 1
562     4.54060055E+00 9.98115207E-02-6.06376301E-05 1.73575019E-08-1.89902318E-12 2
563     2.12755890E+04-6.19295231E+00-1.31524443E+01 1.60878843E-01-1.27719717E-04 3
564     3.90918898E-08 7.43991125E-14 2.49673872E+04 8.07618418E+01 3.00634243E+04 4
565     A3R5 G3B3 H 10C 16O 0N 0G 300.000 3000.000 1000.000 1
566     5.07024731E+00 9.89917305E-02-6.01400259E-05 1.72204585E-08-1.88476151E-12 2
567     3.06528296E+04-6.72179815E+00-1.32241574E+01 1.62862647E-01-1.31967056E-04 3
568     4.24393865E-08-8.53171724E-13 3.44430693E+04 8.30298639E+01 3.08028224E+04 4
569     A4R5 G3B3 H 10C 18O 0N 0G 300.000 3000.000 1000.000 1
570     6.20190827E+00 1.06656275E-01-6.50829301E-05 1.86776130E-08-2.04647350E-12 2
571     3.34439422E+04-1.42387586E+01-1.47695663E+01 1.79658022E-01-1.48189900E-04 3
572     4.97722102E-08-2.06437335E-12 3.78467972E+04 8.88184030E+01 3.26588481E+04 4
573     P2 G3B3 H 10C 12O 0N 0G 300.000 3000.000 1000.000 1
574     5.73686527E+00 7.54659445E-02-4.38684869E-05 1.21616109E-08-1.30012291E-12 2
575     1.66022411E+04-7.75535705E+00-1.19438051E+01 1.42163159E-01-1.33497449E-04 3
576     6.20505718E-08-1.05766664E-11 2.01936932E+04 7.81851355E+01 2.68791478E+04 4
577     FLTN G3B3 H 10C 16O 0N 0G 300.000 3000.000 1000.000 1
578     4.54792547E+00 9.99989740E-02-6.08701972E-05 1.74529022E-08-1.91199578E-12 2
579     2.54780117E+04-4.65042293E+00-1.29396091E+01 1.60319722E-01-1.26452254E-04 3
580     3.76049108E-08 6.84839205E-13 2.91084888E+04 8.12529218E+01 3.07741114E+04 4
581    
582    
583    
584     ! ** Thermodynamic properties taken from **
585     !
586     ! "Effects of spin contamination on estimating bond dissociation
587     ! energies of Polycyclic Aromatic Hydrocarbons"
588     ! G. Blanquart
589     ! J. Phys. Chem. A 2013
590     !
591    
592     ! DfH = 337.1 kJ/mol, Cp = 81.96 J/mol/K, S = 289.84 J/mol/K
593     A1- G3B3 H 5C 6O 0N 0G 300.000 3000.000 1000.000 1
594     1.38016336E+00 4.04032009E-02-2.42250885E-05 6.88723321E-09-7.50960802E-13 2
595     3.83846442E+04 1.55219066E+01-4.87654845E+00 6.26805782E-02-4.87402286E-05 3
596     1.41122287E-08 5.18518310E-13 3.96142361E+04 4.59962317E+01 1.43462431E+04 4
597    
598     ! DfH = 566.3 kJ/mol, Cp = 115.98 J/mol/K, S = 341.38 J/mol/K
599     A1C2H* G3B3 H 5C 8O 0N 0G 300.000 3000.000 1000.000 1
600     7.23812069E+00 3.83812108E-02-2.18850731E-05 5.97161247E-09-6.30351467E-13 2
601     6.40146902E+04-1.17510451E+01-4.42757639E+00 8.36668645E-02-8.70106362E-05 3
602     4.70285661E-08-1.01816985E-11 6.63921125E+04 4.48120490E+01 1.98764605E+04 4
603    
604     ! DfH = 337.30 kJ/mol, Cp = 81.96 J/mol/K, S = 289.84 J/mol/K
605     ! degeneracy=2
606     A1C2H2 G3B3 H 7C 8O 0N 0G 300.000 3000.000 1000.000 1
607     3.43527979E+00 5.37164001E-02-3.22969568E-05 9.18383828E-09-1.00050531E-12 2
608     4.43501269E+04 7.46015529E+00-4.84446826E+00 8.27250591E-02-6.41711916E-05 3
609     1.90253231E-08 3.03333733E-13 4.60291514E+04 4.79766323E+01 2.05341615E+04 4
610    
611     ! DfH = 399.4 kJ/mol, Cp = 121.01 J/mol/K, S = 357.08 J/mol/K
612     A1C2H3* G3B3 H 7C 8O 0N 0G 300.000 3000.000 1000.000 1
613     4.06264219E+00 5.10827774E-02-3.00105831E-05 8.40592235E-09-9.06853910E-13 2
614     4.45649710E+04 5.16069015E+00-5.36599417E+00 8.67271644E-02-7.54664658E-05 3
615     3.00990721E-08-3.35987159E-12 4.63906908E+04 5.07571616E+01 2.08934947E+04 4
616    
617     ! DfH = 404.9 kJ/mol, Cp = 132.69 J/mol/K, S = 352.30 J/mol/K
618     A2- G3B3 H 7C 10O 0N 0G 300.000 3000.000 1000.000 1
619     3.22892303E+00 6.31264486E-02-3.80582381E-05 1.08454069E-08-1.18342512E-12 2
620     4.49042392E+04 5.82007730E+00-8.02718034E+00 1.02924518E-01-8.34272010E-05 3
621     2.72135383E-08-7.24559554E-13 4.72004896E+04 6.08901367E+01 2.10209869E+04 4
622    
623     ! DfH = 403.8 kJ/mol, Cp = 132.94 J/mol/K, S = 352.07 J/mol/K
624     A2* G3B3 H 7C 10O 0N 0G 300.000 3000.000 1000.000 1
625     3.29950506E+00 6.30133365E-02-3.79760083E-05 1.08180756E-08-1.18007697E-12 2
626     4.47516414E+04 5.41223132E+00-8.00768796E+00 1.03041289E-01-8.38190998E-05 3
627     2.76491726E-08-8.88842209E-13 4.70598674E+04 6.07299723E+01 2.10265738E+04 4
628    
629     ! DfH = 630.4 kJ/mol, Cp = 166.77 J/mol/K, S = 396.89 J/mol/K
630     A2C2HA* G3B3 H 7C 12O 0N 0G 300.000 3000.000 1000.000 1
631     8.88459555E+00 6.15767170E-02-3.60988783E-05 1.00592710E-08-1.07867529E-12 2
632     7.01513012E+04-2.12172075E+01-7.36585075E+00 1.22557991E-01-1.18737276E-04 3
633     5.73940282E-08-1.05058631E-11 7.35089911E+04 5.79533678E+01 2.67813639E+04 4
634    
635     ! DfH = 633.5 kJ/mol, Cp = 166.78 J/mol/K, S = 398.44 J/mol/K
636     A2C2HB* G3B3 H 7C 12O 0N 0G 300.000 3000.000 1000.000 1
637     8.88789581E+00 6.15504161E-02-3.60748511E-05 1.00510071E-08-1.07767823E-12 2
638     7.05249421E+04-2.10417570E+01-7.35510706E+00 1.22525336E-01-1.18741281E-04 3
639     5.74311178E-08-1.05232765E-11 7.38800535E+04 5.80872560E+01 2.68630047E+04 4
640    
641     ! DfH = 516.9 kJ/mol, Cp = 152.45 J/mol/K, S = 376.46 J/mol/K
642     ! degeneracy=2
643     A2R5- G3B3 H 7C 12O 0N 0G 300.000 3000.000 1000.000 1
644     4.90108932E+00 6.98931618E-02-4.24225860E-05 1.21346296E-08-1.32683710E-12 2
645     5.74618387E+04-3.00627597E+00-9.79699017E+00 1.22277213E-01-1.04932509E-04 3
646     3.87946408E-08-3.16289660E-12 6.05067428E+04 6.89677152E+01 2.33744860E+04 4
647    
648     ! DfH = 436.9 kJ/mol, Cp = 164.97 J/mol/K, S = 401.06 J/mol/K
649     P2- G3B3 H 9C 12O 0N 0G 300.000 3000.000 1000.000 1
650     3.44504514E+00 7.94333671E-02-4.79778923E-05 1.37004715E-08-1.49781371E-12 2
651     4.80416816E+04 6.39833930E+00-9.12735261E+00 1.23234626E-01-9.48059795E-05 3
652     2.62424613E-08 1.55942289E-12 5.05758677E+04 6.79131989E+01 2.67549489E+04 4
653    
654     ! DfH = 739.3 kJ/mol, Cp = 186.85 J/mol/K, S = 422.14 J/mol/K
655     ! degeneracy=2
656     A2R5C2H* G3B3 H 7C 14O 0N 0G 300.000 3000.000 1000.000 1
657     1.06117453E+01 6.82675505E-02-4.04202391E-05 1.13372400E-08-1.22096366E-12 2
658     8.23239340E+04-3.02026385E+01-9.09090029E+00 1.41918164E-01-1.40371367E-04 3
659     6.90982381E-08-1.29788015E-11 8.64296336E+04 6.59091598E+01 2.93326739E+04 4
660    
661     ! DfH = 457.7 kJ/mol, Cp = 182.59 J/mol/K, S = 414.37 J/mol/K
662     ! degeneracy=2
663     A3- G3B3 H 9C 14O 0N 0G 300.000 3000.000 1000.000 1
664     4.46763153E+00 8.67630728E-02-5.25251935E-05 1.50088160E-08-1.64066607E-12 2
665     4.98182711E+04-5.78823247E-01-1.05520158E+01 1.38692491E-01-1.09216086E-04 3
666     3.26809354E-08 4.68335992E-13 5.29303432E+04 7.31712961E+01 2.80789236E+04 4
667    
668     ! DfH = 449.9 kJ/mol, Cp = 183.44 J/mol/K, S = 408.59 J/mol/K
669     A3* G3B3 H 9C 14O 0N 0G 300.000 3000.000 1000.000 1
670     4.71264594E+00 8.67230002E-02-5.26011632E-05 1.50459549E-08-1.64563976E-12 2
671     4.87918428E+04-2.69885701E+00-1.08881743E+01 1.41187077E-01-1.13531428E-04 3
672     3.59175357E-08-4.50212032E-13 5.20137323E+04 7.38127966E+01 2.81655136E+04 4
673    
674     ! DfH = 557.3 kJ/mol, Cp = 203.77 J/mol/K, S = 432.93 J/mol/K
675     ! degeneracy=2
676     A3R5- G3B3 H 9C 16O 0N 0G 300.000 3000.000 1000.000 1
677     6.47777347E+00 9.33337716E-02-5.68626896E-05 1.63046727E-08-1.78566643E-12 2
678     6.07775965E+04-1.19837274E+01-1.25419370E+01 1.60371016E-01-1.35029003E-04 3
679     4.76044093E-08-2.93662303E-12 6.47393799E+04 8.13001841E+01 3.07355313E+04 4
680    
681     ! DfH = 483.5 kJ/mol, Cp = 201.82 J/mol/K, S = 419.78 J/mol/K
682     A4- G3B3 H 9C 16O 0N 0G 300.000 3000.000 1000.000 1
683     5.85098139E+00 9.43231105E-02-5.74898152E-05 1.64858853E-08-1.80541509E-12 2
684     5.20668614E+04-1.02176394E+01-1.23671835E+01 1.57657515E-01-1.29243633E-04 3
685     4.28629673E-08-1.54491879E-12 5.58893936E+04 7.93140053E+01 2.99983238E+04 4
686    
687    
688    
689     ! ** Thermodynamic properties taken from **
690     !
691     ! Lawrence Livermore n-Heptane Mechanism - ver 2c
692     !
693     ! "A Comprehensive Modeling Study of n-Heptane Oxidation"
694     ! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K.
695     ! Combustion and Flame 114:149-177 (1998).
696     !
697     ! UCRL-WEB-204236
698     ! Review and release date: May 19, 2004.
699     !
700    
701     N-C7H16 000000N 0C 7H 16O 0G 300 5000 1000 1
702     5.14079241E+00 6.53078671E-02-2.94827624E-05 4.93726726E-09 0.00000000E+00 2
703     -2.72533890E+04 2.98195967E+00-1.26836187E+00 8.54355820E-02-5.25346786E-05 3
704     1.62945721E-08-2.02394925E-12-2.56586565E+04 3.53732912E+01 0.00000000E+00 4
705     N-C7H15 000000N 0C 7H 15O 0G 300 5000 1000 1
706     3.74721159E+00 6.49345162E-02-3.01341025E-05 5.17418142E-09 0.00000000E+00 2
707     -3.37018357E+03 1.42780413E+01-3.79155767E-02 7.56726570E-02-4.07473634E-05 3
708     9.32678943E-09-4.92360745E-13-2.35605303E+03 3.37321506E+01 0.00000000E+00 4
709     C7H15 000000N 0C 7H 15O 0G 300 5000 1000 1
710     3.74721159E+00 6.49345162E-02-3.01341025E-05 5.17418142E-09 0.00000000E+00 2
711     -3.37018357E+03 1.42780413E+01-3.79155767E-02 7.56726570E-02-4.07473634E-05 3
712     9.32678943E-09-4.92360745E-13-2.35605303E+03 3.37321506E+01 0.00000000E+00 4
713     C7H14 000000N 0C 7H 14O 0G 300 5000 1000 1
714     5.45858240E+00 5.86157625E-02-2.63089416E-05 4.38018732E-09 0.00000000E+00 2
715     -1.33463299E+04 2.52375995E+00-2.03026994E+00 8.26324377E-02-5.45514471E-05 3
716     1.87705822E-08-2.67571220E-12-1.15141029E+04 4.02316266E+01 0.00000000E+00 4
717     C7H13 000000N 0C 7H 13O 0G 300 5000 1000 1
718     5.78335940E+00 5.60947716E-02-2.54855372E-05 4.28951338E-09 0.00000000E+00 2
719     4.88852256E+03-3.59537289E-01-2.01707658E+00 8.08915559E-02-5.43383904E-05 3
720     1.88066108E-08-2.66059253E-12 6.81102828E+03 3.89797235E+01 0.00000000E+00 4
721    
722     N-C5H11 000000N 0C 5H 11O 0G 300 5000 1000 1
723     4.88920629E+00 4.22834537E-02-1.85843100E-05 3.04124763E-09 0.00000000E+00 2
724     3.43475468E+03 3.43704878E+00-9.05255912E-01 6.10632852E-02-4.09491825E-05 3
725     1.46093470E-08-2.18859615E-12 4.83995303E+03 3.25574963E+01 0.00000000E+00 4
726     C5H10 000000N 0C 5H 10O 0G 300 5000 1000 1
727     3.98580522E+00 4.12429986E-02-1.84390497E-05 3.06155241E-09 0.00000000E+00 2
728     -5.70112071E+03 6.85332264E+00-1.06223481E+00 5.74218294E-02-3.74486890E-05 3
729     1.27364989E-08-1.79609789E-12-4.46546666E+03 3.22739790E+01 0.00000000E+00 4
730     C5H9 000000N 0C 5H 9O 0G 300 5000 1000 1
731     3.78447384E+00 3.92999515E-02-1.78010500E-05 2.98594285E-09 0.00000000E+00 2
732     1.12889042E+04 6.61027315E+00-1.38013950E+00 5.57608487E-02-3.70143928E-05 3
733     1.26883901E-08-1.78538835E-12 1.25589824E+04 3.26441304E+01 0.00000000E+00 4
734    
735     C7H15O 000000N 0C 7H 15O 1G 300 5000 1000 1
736     7.08994686E+00 6.32468545E-02-2.84621689E-05 4.74318493E-09 0.00000000E+00 2
737     -1.96708300E+04-2.36654973E+00-4.59189934E-01 8.74464647E-02-5.69015135E-05 3
738     1.92195908E-08-2.68753465E-12-1.78233113E+04 3.56475170E+01 0.00000000E+00 4
739     C7H15O2 000000C 7H 15O 2 0G 300 3500 1000 1
740     9.89841175E+00 6.24384509E-02-2.75935765E-05 4.50200409E-09 0.00000000E+00 2
741     -2.38388710E+04-1.47702893E+01 3.55252917E-01 9.42381007E-02-6.66955106E-05 3
742     2.54795583E-08-4.13211105E-12-2.15795254E+04 3.29433435E+01 4
743     C7H14OOH 000000N 0C 7H 15O 2G 300 3500 1000 1
744     9.54031950E+00 6.46084540E-02-2.96758488E-05 5.01243246E-09 0.00000000E+00 2
745     -1.74883860E+04-1.04500638E+01 8.49786005E-01 9.25107196E-02-6.25359834E-05 3
746     2.17880390E-08-3.12720398E-12-1.53640679E+04 3.32997487E+01 4
747     OC7H13OOH 000000C 7H 14O 3 0G 300 3500 1000 1
748     1.33203201E+01 6.05344258E-02-2.79935416E-05 4.75489693E-09 0.00000000E+00 2
749     -5.38228654E+04-3.13441561E+01-1.45570671E+00 1.08772384E-01-8.59757426E-05 3
750     3.51095315E-08-5.83436499E-12-5.02602030E+04 4.28185431E+01 4
751     C7H15O4 000000C 7H 15O 4 0G 300 3500 1000 1
752     1.42983169E+01 6.47818453E-02-2.91260263E-05 4.80222288E-09 0.00000000E+00 2
753     -3.52075456E+04-3.17211685E+01 1.89718004E+00 1.06229796E-01-8.02770218E-05 3
754     3.23649093E-08-5.45850472E-12-3.22790229E+04 3.02474612E+01 4
755     C7H14O 000000C 7H 14O 1 0G 300 3500 1000 1
756     8.46981869E+00 5.96841930E-02-2.70199354E-05 4.51229286E-09 0.00000000E+00 2
757     -2.92188822E+04-1.37168565E+01-4.35014619E+00 1.01435718E-01-7.70541034E-05 3
758     3.06059134E-08-4.99101265E-12-2.61218264E+04 5.06557622E+01 4
759    
760    
761    
762     ! ** Thermodynamic properties taken from **
763     !
764     ! Lawrence Livermore Iso-Octane Mechanism - ver 2e
765     !
766     ! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K.
767     ! "A Comprehensive Modeling Study of iso-Octane Oxidation"
768     ! Combustion and Flame 129:253-280 (2002).
769     !
770     ! UCRL-WEB-204236
771     ! Review and release date: May 19, 2004.
772     !
773    
774     ! CAS# : 540-84-1
775     I-C8H18 000000N 0C 8H 18O 0G 300 5000 1000 1
776     8.11399812E+00 7.18938145E-02-3.25717545E-05 5.46436799E-09 0.00000000E+00 2
777     -3.29583815E+04-1.70885610E+01-4.20868893E+00 1.11440581E-01-7.91346582E-05 3
778     2.92406242E-08-4.43743191E-12-2.99446875E+04 4.49521701E+01 0.00000000E+00 4
779     C-C8H17 000000N 0C 8H 17O 0G 300 5000 1000 1
780     5.37958758E+00 7.27997671E-02-3.35089976E-05 5.69648672E-09 0.00000000E+00 2
781     -1.02203872E+04 1.09221142E+00-9.73159697E-02 8.92653724E-02-5.12873814E-05 3
782     1.37640528E-08-1.27788396E-12-8.81147302E+03 2.89791898E+01 0.00000000E+00 4
783     D-C8H17O 000000N 0C 8H 17O 1G 300 5000 1000 1
784     1.04791401E+01 6.91930393E-02-3.13856849E-05 5.27482162E-09 0.00000000E+00 2
785     -2.54260262E+04-2.47627639E+01-3.80491312E+00 1.15184609E-01-8.57614185E-05 3
786     3.31877927E-08-5.24475393E-12-2.19418053E+04 4.71111423E+01 0.00000000E+00 4
787     Y-C7H15 000000N 0C 7H 15O 0G 300 5000 1000 1
788     2.64218915E+00 6.61233015E-02-3.01694174E-05 5.07586154E-09 0.00000000E+00 2
789     -6.15969086E+03 1.76336954E+01 1.30897106E+00 6.96136442E-02-3.31150057E-05 3
790     5.82888256E-09 3.54427314E-14-5.78512513E+03 2.45658235E+01 0.00000000E+00 4
791     Y-C7H14 000000N 0C 7H 14O 0G 300 5000 1000 1
792     5.51949920E+00 5.83988213E-02-2.60086064E-05 4.29182035E-09 0.00000000E+00 2
793     -1.61420030E+04-7.15568220E-02-8.42232649E-01 7.89798297E-02-5.04574475E-05 3
794     1.68934048E-08-2.37201987E-12-1.45971538E+04 3.19096189E+01 0.00000000E+00 4
795     X-C7H13 000000N 0C 7H 13O 0G 300 5000 1000 1
796     4.05917970E+00 5.84267834E-02-2.65105662E-05 4.44249937E-09 0.00000000E+00 2
797     1.47082184E+02 6.64469546E+00-3.06783292E-01 7.20691145E-02-4.20233916E-05 3
798     1.20050088E-08-1.32605214E-12 1.23740449E+03 2.87284575E+01 0.00000000E+00 4
799    
800    
801    
802     ! ** Thermodynamic properties taken from **
803     !
804     ! Lawrence Livermore n-Alkanes Mechanism - ver 2
805     !
806     ! "A Comprehensive Modeling Study of n-Heptane Oxidation"
807     ! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K.
808     ! Combustion and Flame 114:149-177 (1998).
809     !
810     ! UCRL-WEB-204236
811     ! Review and release date: May 19, 2004.
812     !
813    
814     N-C12H26 4/24/ 7 THERMC 12H 26 0 0G 300.000 5000.000 1391.000 1
815     3.85095037E+01 5.63550048E-02-1.91493200E-05 2.96024862E-09-1.71244150E-13 2
816     -5.48843465E+04-1.72670922E+02-2.62181594E+00 1.47237711E-01-9.43970271E-05 3
817     3.07441268E-08-4.03602230E-12-4.00654253E+04 5.00994626E+01 4
818     C12H25 4/24/ 7 THERMC 12H 25 0 0G 300.000 5000.000 1385.000 1
819     3.79688268E+01 5.38719464E-02-1.82171263E-05 2.80774503E-09-1.62108420E-13 2
820     -3.12144988E+04-1.65805933E+02-1.36787089E+00 1.37355348E-01-8.24076158E-05 3
821     2.36421562E-08-2.47435932E-12-1.67660539E+04 4.83521895E+01 4
822     C12H24 4/25/ 7 THERMC 12H 24 0 0G 300.000 5000.000 1391.000 91
823     3.74002111E+01 5.26230753E-02-1.78624319E-05 2.75949863E-09-1.59562499E-13 2
824     -3.89405962E+04-1.64892663E+02-2.96342681E+00 1.43992360E-01-9.61384015E-05 3
825     3.30174473E-08-4.62398190E-12-2.46345299E+04 5.29158870E+01 4
826     C12H23 7/ 4/ 7 THERMC 12H 23 0 0G 300.000 5000.000 1388.000 91
827     3.63070810E+01 5.08327824E-02-1.72129864E-05 2.65525499E-09-1.53390413E-13 2
828     -1.65178486E+04-1.55960986E+02-2.11314538E+00 1.34620184E-01-8.46497174E-05 3
829     2.63093386E-08-3.17345456E-12-2.62784580E+03 5.24144232E+01 4
830    
831     N-C10H21 4/24/ 7 THERMC 10H 21 0 0G 300.000 5000.000 1390.000 1
832     3.15697160E+01 4.55818403E-02-1.54994965E-05 2.39710933E-09-1.38709559E-13 2
833     -2.15737832E+04-1.34708986E+02-1.31358348E+00 1.17972813E-01-7.51843079E-05 3
834     2.43331106E-08-3.17522852E-12-9.68967550E+03 4.35010452E+01 4
835     C10H20 4/25/ 7 THERMC 10H 20 0 0G 300.000 5000.000 1392.000 81
836     3.08753903E+01 4.39971526E-02-1.49425530E-05 2.30917678E-09-1.33551477E-13 2
837     -3.06937307E+04-1.32705172E+02-2.42901688E+00 1.19305598E-01-7.94489025E-05 3
838     2.72736596E-08-3.82718373E-12-1.88708365E+04 4.70571383E+01 4
839     C10H19 7/ 4/ 7 THERMC 10H 19 0 0G 300.000 5000.000 1386.000 81
840     2.98892971E+01 4.20436908E-02-1.42237363E-05 2.19296351E-09-1.26643025E-13 2
841     -8.32335647E+03-1.24393427E+02-1.60243104E+00 1.09940087E-01-6.78885221E-05 3
842     2.04840700E-08-2.35492648E-12 3.14213354E+03 4.66861857E+01 4
843    
844     N-C9H19 4/24/ 7 THERMC 9H 19 0 0G 300.000 5000.000 1390.000 1
845     2.83097514E+01 4.12657344E-02-1.40383289E-05 2.17174871E-09-1.25692307E-13 2
846     -1.74516030E+04-1.18629543E+02-1.04387292E+00 1.05617283E-01-6.68199971E-05 3
847     2.14486166E-08-2.77404275E-12-6.80818512E+03 4.05602534E+01 4
848     C9H18 4/25/ 7 THERMC 9H 18 0 0G 300.000 5000.000 1392.000 71
849     2.76142176E+01 3.96825287E-02-1.34819446E-05 2.08390452E-09-1.20539294E-13 2
850     -2.65709061E+04-1.16618623E+02-2.16108263E+00 1.06958297E-01-7.10973244E-05 3
851     2.43971077E-08-3.42771547E-12-1.59890847E+04 4.41245128E+01 4
852     C9H17 7/ 4/ 7 THERMC 9H 17 0 0G 300.000 5000.000 1385.000 71
853     2.66222805E+01 3.77365707E-02-1.27660945E-05 1.96817987E-09-1.13659911E-13 2
854     -4.19756484E+03-1.08272637E+02-1.33553112E+00 9.76006888E-02-5.95533898E-05 3
855     1.76195310E-08-1.95825389E-12 6.02396539E+03 4.37577277E+01 4
856    
857     N-C8H17 4/24/ 7 THERMC 8H 17 0 0G 300.000 5000.000 1390.000 1
858     2.50510356E+01 3.69480162E-02-1.25765264E-05 1.94628409E-09-1.12668898E-13 2
859     -1.33300535E+04-1.02557384E+02-7.72759438E-01 9.32549705E-02-5.84447245E-05 3
860     1.85570214E-08-2.37127483E-12-3.92689511E+03 3.76130631E+01 4
861     C8H16 4/25/ 7 THERMC 8H 16 0 0G 300.000 5000.000 1392.000 61
862     2.43540125E+01 3.53666462E-02-1.20208388E-05 1.85855053E-09-1.07522262E-13 2
863     -2.24485674E+04-1.00537716E+02-1.89226915E+00 9.46066357E-02-6.27385521E-05 3
864     2.15158309E-08-3.02718683E-12-1.31074559E+04 4.11878981E+01 4
865     C8H15 7/ 4/ 7 THERMC 8H 15 0 0G 300.000 5000.000 1385.000 61
866     2.33542716E+01 3.34308759E-02-1.13090513E-05 1.74349916E-09-1.00683122E-13 2
867     -7.12870223E+01-9.21460550E+01-1.06767837E+00 8.52582925E-02-5.12151748E-05 3
868     1.47537449E-08-1.56139848E-12 8.90562157E+03 4.08246085E+01 4
869    
870     N-C6H14 3/15/96 THERMC 6H 14 0 0G 300.000 5000.000 1390.000 51
871     1.89634117E+01 3.04480204E-02-1.03794829E-05 1.60775457E-09-9.31269728E-14 2
872     -3.01628739E+04-7.62839355E+01-9.69606184E-01 7.29085608E-02-4.38853919E-05 3
873     1.32312807E-08-1.58437423E-12-2.27803862E+04 3.23069798E+01 4
874     N-C6H13 3/15/96 THERMC 6H 13 0 0G 300.000 5000.000 1380.000 51
875     1.83687363E+01 2.80268110E-02-9.47032396E-06 1.45888527E-09-8.42002461E-14 2
876     -6.46093974E+03-6.90934018E+01 2.29560149E-01 6.33327323E-02-3.24135431E-05 3
877     6.46387687E-09-9.61420427E-14 5.25639156E+02 3.08006138E+01 4
878     C6H13 3/15/96 THERMC 6H 13 0 0G 300.000 5000.000 1380.000 51
879     1.83687363E+01 2.80268110E-02-9.47032396E-06 1.45888527E-09-8.42002461E-14 2
880     -6.46093974E+03-6.90934018E+01 2.29560149E-01 6.33327323E-02-3.24135431E-05 3
881     6.46387687E-09-9.61420427E-14 5.25639156E+02 3.08006138E+01 4
882     C6H12 2/14/95 C 6H 12 0 0G 300.000 5000.000 1390.000 41
883     1.73616148E+01 2.71634902E-02-9.25249439E-06 1.43247725E-09-8.29472521E-14 2
884     -1.55509547E+04-6.61857343E+01-8.37810520E-01 6.64334712E-02-4.08801772E-05 3
885     1.27558015E-08-1.60665165E-12-8.86347329E+03 3.27785200E+01 4
886     C6H11 2/14/95 C 6H 11 0 0G 300.000 5000.000 1388.000 41
887     1.73781063E+01 2.52715626E-02-8.74710351E-06 1.36884407E-09-7.98569285E-14 2
888     1.33730775E+03-6.77269441E+01-1.78981302E+00 6.71660911E-02-4.34180588E-05 3
889     1.43931014E-08-1.96953043E-12 8.35230470E+03 3.63570478E+01 4
890    
891     C6H10 4/28/ 4 THERMC 6H 10 0 0G 300.000 5000.000 1395.000 31
892     1.67186191E+01 2.30179407E-02-7.81866308E-06 1.20831815E-09-6.98826125E-14 2
893     1.74306625E+03-6.19565928E+01-1.80013527E+00 6.71111879E-02-4.84054490E-05 3
894     1.84055726E-08-2.89367813E-12 8.10249521E+03 3.72242052E+01 4
895     C6H9 4/25/ 4 THERMC 6H 9 0 0G 300.000 5000.000 1391.000 31
896     1.65677900E+01 2.12197886E-02-7.33428654E-06 1.14673613E-09-6.68605068E-14 2
897     1.86533518E+04-6.19262852E+01-1.78372708E+00 6.39458357E-02-4.57501801E-05 3
898     1.70813211E-08-2.64091842E-12 2.50769189E+04 3.67447003E+01 4
899    
900     C12H25O 4/25/ 7 THERMC 12H 25O 1 0G 300.000 5000.000 1390.000 91
901     3.99249371E+01 5.57920289E-02-1.91825516E-05 2.98850606E-09-1.73803939E-13 2
902     -4.72455191E+04-1.75397489E+02-1.27096470E+00 1.46874543E-01-9.55240174E-05 3
903     3.20177188E-08-4.42534407E-12-3.23115525E+04 4.78652888E+01 4
904     C12H25O2 6/25/ 7 THERMC 12H 25O 2 0G 300.000 5000.000 1389.000 91
905     4.12070751E+01 5.69826386E-02-1.96259133E-05 3.06096125E-09-1.78149456E-13 2
906     -4.96208699E+04-1.78214197E+02 1.58304260E+00 1.42768096E-01-8.97641809E-05 3
907     2.90200208E-08-3.87985556E-12-3.50130986E+04 3.72784659E+01 4
908     C12H24OOH 6/25/ 7 THERMC 12H 25O 2 0G 300.000 5000.000 1389.000 91
909     4.27762208E+01 5.47963951E-02-1.86935922E-05 2.89771159E-09-1.67952970E-13 2
910     -4.35800982E+04-1.84040679E+02 1.42078475E+00 1.44039473E-01-8.95663728E-05 3
911     2.73266131E-08-3.21225523E-12-2.85025839E+04 4.06420206E+01 4
912     C12H25O4 7/6/7THERMC 12H 25O 4 0G 300.000 5000.000 1388.000 91
913     4.87897452E+01 5.52855994E-02-1.91572543E-05 3.00051469E-09-1.75161440E-13 2
914     -6.50166309E+04-2.14208496E+02 3.14841764E+00 1.53204599E-01-9.64230273E-05 3
915     2.94570879E-08-3.45152229E-12-4.82915577E+04 3.40092586E+01 4
916     C12H24O3 6/28/ 7 C 12H 24O 3 0G 300.000 5000.000 1394.000 91
917     4.55898728E+01 5.31250908E-02-1.82691611E-05 2.84676741E-09-1.65589525E-13 2
918     -7.80336986E+04-2.00571761E+02-3.25554994E-01 1.61211360E-01-1.16344903E-04 3
919     4.37404170E-08-6.77235945E-12-6.21377088E+04 4.57845957E+01 4
920     C12H24O 6/27/ 7 THERMC 12H 24O 1 0G 300.000 5000.000 1395.000 91
921     4.04607075E+01 5.37349188E-02-1.84947509E-05 2.88345059E-09-1.67781317E-13 2
922     -5.60448221E+04-1.82037718E+02-5.15650839E+00 1.60827187E-01-1.15426441E-04 3
923     4.32183852E-08-6.67483843E-12-4.02093059E+04 6.28440247E+01 4
924    
925     C8H17O2 6/26/ 7 THERMC 8H 17O 2 0G 300.000 5000.000 1388.000 91
926     2.88539796E+01 3.87250890E-02-1.33542732E-05 2.08457254E-09-1.21395954E-13 2
927     -3.33660857E+04-1.17725200E+02 2.31555413E+00 9.46696742E-02-5.71280014E-05 3
928     1.72280162E-08-2.08138332E-12-2.34350483E+04 2.71322464E+01 4
929     C8H16OOH 6/26/ 7 THERMC 8H 17O 2 0G 300.000 5000.000 1386.000 91
930     3.01516942E+01 3.67482122E-02-1.24906804E-05 1.93177283E-09-1.11799171E-13 2
931     -2.72092925E+04-1.21960256E+02 2.27328019E+00 9.54480428E-02-5.68558246E-05 3
932     1.58213809E-08-1.53046111E-12-1.69395627E+04 2.99535633E+01 4
933     C8H17O4 7/6/7THERMC 8H 17O 4 0G 300.000 5000.000 1388.000 91
934     3.59167660E+01 3.73517271E-02-1.29696842E-05 2.03425618E-09-1.18872912E-13 2
935     -4.84712569E+04-1.50538250E+02 3.70943296E+00 1.06532813E-01-6.74885336E-05 3
936     2.05932783E-08-2.38483543E-12-3.66985222E+04 2.45549083E+01 4
937     C8H16O 6/27/ 7 C 8H 16O 1 0G 300.000 5000.000 1396.000 61
938     2.69194750E+01 3.64715497E-02-1.25621541E-05 1.95953108E-09-1.14063115E-13 2
939     -4.03678092E+04-1.16350513E+02-5.50853620E+00 1.13385440E-01-8.29188825E-05 3
940     3.15205162E-08-4.92028745E-12-2.92118082E+04 5.74129811E+01 4
941     C8H16O3 6/28/ 7 C 8H 16O 3 0G 300.000 5000.000 1395.000 91
942     3.29156373E+01 3.51547897E-02-1.20988802E-05 1.88636243E-09-1.09770918E-13 2
943     -6.16395715E+04-1.38208100E+02 4.02157642E-01 1.13203621E-01-8.45311281E-05 3
944     3.28035992E-08-5.21694930E-12-5.05565676E+04 3.56681599E+01 4
945    
946     C6H13O 4/ 7/97 THERMC 6H 13O 1 0G 300.000 5000.000 1391.000 51
947     2.04847348E+01 2.93216823E-02-1.00270389E-05 1.55645319E-09-9.02886762E-14 2
948     -2.24313312E+04-7.93220600E+01-2.75164321E-01 7.54319868E-02-4.89209083E-05 3
949     1.64641255E-08-2.29328813E-12-1.49282944E+04 3.31091672E+01 4
950    
951    
952    
953     ! ** Thermodynamic properties taken from **
954     !
955     ! "Chemical mechanism for high temperature combustion of engine relevant fuels
956     ! with emphasis on soot precursors"
957     ! G. Blanquart, P. Pepiot-Desjardins, and H. Pitsch
958     ! Comb. Flame - Volume 156, Issue 3, March 2009, Pages 588-607
959     !
960    
961     ! Enthalpy of formation taken from experiments
962     ! ============================================
963    
964     ! CAS# : 497-20-1
965     ! DfH = 224.26 kJ/mol, Cp = 91.62 J/mol/K, S = 294.44 J/mol/K
966     C5H4CH2 FULVENE G3B3 H 6C 6O 0N 0G 300.000 3000.000 1000.000 1
967     2.78194214E+00 4.06322016E-02-2.35029327E-05 6.51056017E-09-6.96809087E-13 2
968     2.43155607E+04 7.84215958E+00-5.34007612E+00 7.17283827E-02-6.45824457E-05 3
969     2.78691157E-08-3.95001455E-12 2.58936616E+04 4.70844323E+01 1.58884208E+04 4
970     ! CAS# : 106-51-4
971     ! DfH = -115.90 kJ/mol, Cp = 109.67 J/mol/K, S = 324.95 J/mol/K
972     OC6H4O p-quinone G3B3 H 4C 6O 2N 0G 300.000 3000.000 1000.000 1
973     5.70290193E+00 3.85045001E-02-2.28744718E-05 6.43291874E-09-6.94257842E-13 2
974     -1.40768967E+04-3.71424836E+00-2.04371804E+00 6.60964467E-02-5.67977439E-05 3
975     2.24901031E-08-2.67349671E-12-1.24369410E+04 3.43096110E+01 1.95947633E+04 4
976     ! CAS# : 108-88-3
977     ! DfH = 50.00 kJ/mol, Cp = 105.42 J/mol/K, S = 321.87 J/mol/K
978     A1CH3 G3B3 H 8C 7O 0N 0G 300.000 3000.000 1000.000 1
979     -1.01117220E+00 5.85301912E-02-3.47595069E-05 9.82180993E-09-1.06680870E-12 2
980     3.99363395E+03 2.83610783E+01-4.54072038E+00 6.85427145E-02-3.57113024E-05 3
981     -4.19397642E-09 7.41779795E-12 4.64121087E+03 4.57564849E+01 1.82495532E+04 4
982     ! CAS# : 2154-56-5
983     ! DfH = 207.00 kJ/mol, Cp = 108.44 J/mol/K, S = 316.61 J/mol/K
984     A1CH2 G3B3 H 7C 7O 0N 0G 300.000 3000.000 1000.000 1
985     3.30049696E+00 4.80055340E-02-2.78443022E-05 7.72371356E-09-8.27154136E-13 2
986     2.17498572E+04 5.42371919E+00-6.07053038E+00 8.35201507E-02-7.41700083E-05 3
987     3.13153847E-08-4.23670868E-12 2.35894712E+04 5.07932172E+01 1.79065647E+04 4
988     ! CAS# : 100-52-7
989     ! DfH = -37.20 kJ/mol, Cp = 112.08 J/mol/K, S = 335.94 J/mol/K
990     A1CHO G3B3 H 6C 7O 1N 0G 300.000 3000.000 1000.000 1
991     1.87355756E+00 5.26231551E-02-3.17644962E-05 9.06403069E-09-9.90306123E-13 2
992     -7.23603865E+03 1.49787009E+01-3.47171048E+00 6.92891889E-02-4.32603509E-05 3
993     3.43871096E-09 4.81010261E-12-6.14558774E+03 4.14094024E+01 1.95577369E+04 4
994    
995     ! Enthalpy of formation from published articles
996     ! =============================================
997    
998     ! Xu, Wang et al - 6th Internat Conf Chem Kinet NIST 2005
999     ! CAS# : 462-80-6
1000     ! DfH = 446.01 kJ/mol, Cp = 81.15 J/mol/K, S = 284.44 J/mol/K
1001     O-C6H4 G3B3 H 4C 6O 0N 0G 300.000 3000.000 1000.000 1
1002     2.98618725E+00 3.37637843E-02-2.00238391E-05 5.63853682E-09-6.10004145E-13 2
1003     5.12231321E+04 7.44533121E+00-3.46229657E+00 5.74016575E-02-4.92984369E-05 3
1004     1.90680483E-08-1.95430709E-12 5.25223614E+04 3.88488771E+01 1.45557273E+04 4
1005    
1006     ! Enthalpy from Roux, Temprado, Chickos, Nagano - JPCRD 2008
1007     ! CAS# : 95-13-6
1008     ! DfH = 161.20 kJ/mol, Cp = 125.19 J/mol/K, S = 336.40 J/mol/K
1009     C9H8 Indene G3B3 H 8C 9O 0N 0G 300.000 4000.000 1000.000 1
1010     1.32672546E+01 3.77350694E-02-1.69114895E-05 3.54398337E-09-2.83812556E-13 2
1011     1.22543620E+04-4.94704875E+01-1.17487420E+01 1.25095830E-01-1.45097369E-04 3
1012     9.78974470E-08-2.87961608E-11 1.84327086E+04 7.57430065E+01 1.99011852E+04 4
1013    
1014     ! Enthalpy of formation evaluated from isodesmic reactions
1015     ! ========================================================
1016    
1017     ! CAS# : 26397-37-5
1018     ! DfH = 122.42 kJ/mol, Cp = 116.99 J/mol/K, S = 359.90 J/mol/K
1019     A1CH2O G3B3 H 7C 7O 1N 0G 300.000 3000.000 1000.000 1
1020     2.07930551E+00 5.52718914E-02-3.31303125E-05 9.40679473E-09-1.02414852E-12 2
1021     1.17599254E+04 1.58657771E+01-4.75332952E+00 7.85832217E-02-5.57118748E-05 3
1022     1.19664685E-08 2.51904475E-12 1.31155256E+04 4.93043758E+01 2.01412549E+04 4
1023     ! CAS# : 71551-80-9
1024     ! DfH = 280.65 kJ/mol, Cp = 123.55 J/mol/K, S = 333.39 J/mol/K
1025     C9H7 Indenyl G3B3 H 7C 9O 0N 0G 300.000 4000.000 1000.000 1
1026     1.40925252E+01 3.36504564E-02-1.50730940E-05 3.15831565E-09-2.52938691E-13 2
1027     2.65973353E+04-5.32839911E+01-1.19141936E+01 1.27380531E-01-1.55486600E-04 3
1028     1.06821981E-07-3.12264529E-11 3.28223057E+04 7.60295607E+01 1.95331441E+04 4
1029     ! CAS# :
1030     ! DfH = 66.49 kJ/mol, Cp = 131.93 J/mol/K, S = 352.14 J/mol/K
1031     C9H6O Indenone G3B3 H 6C 9O 1N 0G 300.000 4000.000 1000.000 1
1032     1.52421074E+01 3.28483103E-02-1.48451611E-05 3.13037354E-09-2.51864673E-13 2
1033     5.11757751E+02-5.73773011E+01-9.79956537E+00 1.21481525E-01-1.46437364E-04 3
1034     1.00581826E-07-2.97026562E-11 6.62818594E+03 6.76462131E+01 2.15595389E+04 4
1035     ! CAS# : ???
1036     ! DfH = 218.04 kJ/mol, Cp = 167.93 J/mol/K, S = 419.98 J/mol/K
1037     A2CH2O G3B3 H 9C 11O 1N 0G 300.000 3000.000 1000.000 1
1038     3.88859655E+00 7.80883481E-02-4.70476187E-05 1.33962476E-08-1.46069161E-12 2
1039     2.16424127E+04 6.09699174E+00-7.78907165E+00 1.18258386E-01-8.92609860E-05 3
1040     2.40235423E-08 1.63301166E-12 2.40306202E+04 6.33842546E+01 2.69580322E+04 4
1041     ! CAS# : 66-77-3
1042     ! DfH = 34.20 kJ/mol, Cp = 166.41 J/mol/K, S = 387.78 J/mol/K
1043     A2CHO G3B3 H 8C 11O 1N 0G 300.000 3000.000 1000.000 1
1044     -5.55792190E-01 8.73748443E-02-5.61818352E-05 1.67233286E-08-1.88092851E-12 2
1045     1.03455228E+03 2.63086898E+01-4.87929110E+00 9.83093630E-02-4.54845339E-05 3
1046     -2.01808344E-08 1.77149134E-11 1.63189711E+03 4.72936201E+01 2.64242757E+04 4
1047    
1048    
1049    
1050     ! ** Thermodynamic properties taken from **
1051     !
1052     ! "A consistent chemical mechanism for oxidation of substituted aromatic species"
1053     ! K. Narayanaswamy, G. Blanquart, H. Pitsch
1054     ! Comb. Flame - Volume 157, Issue 10, October 2010, Pages 1879-1898
1055     !
1056    
1057     ! Enthalpy of formation from experiments
1058     ! ======================================
1059    
1060     ! CAS# : 108-95-2
1061     ! DfH = -96.36 kJ/mol, Cp = 104.72 J/mol/K, S = 313.81 J/mol/K
1062     A1OH G3B3 H 6C 6O 1N 0G 300.000 3000.000 1000.000 1
1063     9.33151850E-01 5.06597504E-02-3.17618838E-05 9.37558892E-09-1.05294081E-12 2
1064     -1.37575260E+04 1.87340783E+01-3.56571190E+00 6.60135435E-02-3.92957818E-05 3
1065     -3.62253930E-09 8.62415610E-12-1.31101467E+04 4.01377192E+01 1.74233811E+04 4
1066    
1067     ! Enthalpy of formation from published articles
1068     ! =============================================
1069    
1070     ! Sebbar, Bockhorn, Bozzelli IJCK 2007
1071     ! CAS# : 2122-46-5
1072     ! DfH = 53.98 kJ/mol, Cp = 97.77 J/mol/K, S = 311.94 J/mol/K
1073     A1O G3B3 H 5C 6O 1N 0G 300.000 3000.000 1000.000 1
1074     3.39256520E+00 4.17379690E-02-2.49836783E-05 7.08827005E-09-7.71343006E-13 2
1075     3.60336039E+03 6.16401148E+00-4.51502441E+00 7.03951529E-02-5.92556211E-05 3
1076     2.12909623E-08-1.45168676E-12 5.19173466E+03 4.47023480E+01 1.68535564E+04 4
1077    
1078     ! Enthalpy of formation evaluated from isodesmic reactions
1079     ! ========================================================
1080    
1081     ! CAS# : 2396-02-3
1082     ! DfH = 306.55 kJ/mol, Cp = 103.82 J/mol/K, S = 340.28 J/mol/K
1083     ! All isomers lumped into m-methyl-phenyl (degeneracy=2.5)
1084     A1CH3* G3B3 H 7C 7O 0N 0G 300.000 3000.000 1000.000 1
1085     5.19780822E-01 5.26219754E-02-3.12983433E-05 8.84817377E-09-9.61252202E-13 2
1086     3.45681510E+04 2.33397406E+01-3.91657299E+00 6.65870094E-02-3.99725038E-05 3
1087     2.04680797E-09 4.98559390E-12 3.54243469E+04 4.51374437E+01 1.82014718E+04 4
1088     ! CAS# :
1089     ! DfH = 19.06 kJ/mol, Cp = 120.95 J/mol/K, S = 361.48 J/mol/K
1090     ! All isomers lumped into m-methyl-phenoxy (degeneracy=2.5)
1091     OA1CH3 G3B3 H 7C 7O 1N 0G 300.000 3000.000 1000.000 1
1092     4.14521668E+00 5.02784126E-02-2.90785098E-05 8.02843592E-09-8.55794251E-13 2
1093     -1.22524065E+03 5.33490308E+00-3.88641950E+00 7.84259616E-02-6.20806903E-05 3
1094     2.17166947E-08-1.65778530E-12 4.71681386E+02 4.48067664E+01 2.12767448E+04 4
1095     ! CAS# : 108-39-4 or 106-44-5 or 95-48-7
1096     ! DfH = -130.84 kJ/mol, Cp = 126.57 J/mol/K, S = 369.31 J/mol/K
1097     ! All isomers lumped into m-methyl-phenol (degeneracy=2.5)
1098     HOA1CH3 G3B3 H 8C 7O 1N 0G 300.000 3000.000 1000.000 1
1099     -6.71722270E-02 6.31866960E-02-3.90767950E-05 1.14166541E-08-1.27265055E-12 2
1100     -1.78554350E+04 2.72088941E+01-2.49882920E+00 6.91527256E-02-2.88085659E-05 3
1101     -1.72912650E-08 1.36326668E-11-1.76336196E+04 3.87490183E+01 2.13123443E+04 4
1102     ! CAS# : 108-38-3
1103     ! DfH = 17.18 kJ/mol, Cp = 127.33 J/mol/K, S = 366.41 J/mol/K
1104     ! All isomers lumped into m-xylene (degeneracy=2.5)
1105     A1CH3CH3 G3B3 H 10C 8O 0N 0G 300.000 3000.000 1000.000 1
1106     -1.95577967E+00 7.09552723E-02-4.19975432E-05 1.18372259E-08-1.28339716E-12 2
1107     -6.91883225E+01 3.59161008E+01-3.46066830E+00 7.17789316E-02-2.55611032E-05 3
1108     -1.74870775E-08 1.22856956E-11 1.62314629E+02 4.36521185E+01 2.21996114E+04 4
1109     ! CAS# : 2348-47-2
1110     ! DfH = 173.79 kJ/mol, Cp = 130.21 J/mol/K, S = 366.65 J/mol/K
1111     ! All isomers lumped into m-xylyl radical (degeneracy=2.5)
1112     A1CH3CH2 G3B3 H 9C 8O 0N 0G 300.000 3000.000 1000.000 1
1113     2.36833258E+00 6.03935028E-02-3.50507105E-05 9.72810282E-09-1.04236133E-12 2
1114     1.76344521E+04 1.35706841E+01-5.06171538E+00 8.70708264E-02-6.45749806E-05 3
1115     1.84648642E-08 4.97871788E-13 1.90750247E+04 4.96831365E+01 2.18112743E+04 4
1116     ! CAS# : 620-23-5
1117     ! DfH = -70.83 kJ/mol, Cp = 134.19 J/mol/K, S = 383.80 J/mol/K
1118     ! All isomers lumped into m-tolualdehyde (degeneracy=2.5)
1119     A1CH3CHO G3B3 H 8C 8O 1N 0G 300.000 3000.000 1000.000 1
1120     9.22059379E-01 6.50623128E-02-3.90202529E-05 1.10866861E-08-1.20786311E-12 2
1121     -1.13895901E+04 2.29799582E+01-2.28640538E+00 7.20780836E-02-3.23578774E-05 3
1122     -1.04515180E-08 9.86065956E-12-1.07389561E+04 3.92085598E+01 2.36568246E+04 4
1123     ! CAS# : ???
1124     ! DfH = 88.32 kJ/mol, Cp = 137.09 J/mol/K, S = 378.43 J/mol/K
1125     ! All isomers lumped into m-tolualdehyde radical (degeneracy=2.5)
1126     A1CHOCH2 G3B3 H 7C 8O 1N 0G 300.000 3000.000 1000.000 1
1127     5.25955102E+00 5.44879576E-02-3.20685601E-05 8.97677768E-09-9.66803716E-13 2
1128     6.61511721E+03-1.14571359E-01-3.91654934E+00 8.75542631E-02-7.17106548E-05 3
1129     2.57664520E-08-2.00458849E-12 8.48223476E+03 4.46893143E+01 2.32786611E+04 4
1130     ! CAS# : 626-19-7
1131     ! DfH = -153.34 kJ/mol, Cp = 141.61 J/mol/K, S = 391.23 J/mol/K
1132     ! All isomers lumped into m-phthalaldehyde (degeneracy=2.5)
1133     A1CHOCHO G3B3 H 6C 8O 2N 0G 300.000 3000.000 1000.000 1
1134     3.92023646E+00 5.90009596E-02-3.59224864E-05 1.02976725E-08-1.12780488E-12 2
1135     -2.20802686E+04 8.20067367E+00-1.05921174E+00 7.25550600E-02-3.97445378E-05 3
1136     -2.80273311E-09 7.21999995E-12-2.09983131E+04 3.32342592E+01 2.53321655E+04 4
1137     ! CAS# : 90-12-0
1138     ! DfH = 118.40 kJ/mol, Cp = 160.90 J/mol/K, S = 376.27 J/mol/K
1139     A2CH3 G3B3 H 10C 11O 0N 0G 300.000 3000.000 1000.000 1
1140     1.43553166E+00 8.12453307E-02-4.85900900E-05 1.37795894E-08-1.49924613E-12 2
1141     1.04031044E+04 1.42736010E+01-7.20788596E+00 1.09244669E-01-7.11311046E-05 3
1142     9.43727348E-09 6.02816350E-12 1.21406213E+04 5.68169697E+01 2.53832497E+04 4
1143     ! CAS# : 7419-60-5
1144     ! DfH = 285.07 kJ/mol, Cp = 158.73 J/mol/K, S = 379.02 J/mol/K
1145     A2CH2 G3B3 H 9C 11O 0N 0G 300.000 3000.000 1000.000 1
1146     4.97463689E+00 7.11469171E-02-4.20246831E-05 1.18025539E-08-1.27461838E-12 2
1147     2.96267836E+04-3.38251552E+00-9.33279584E+00 1.23840886E-01-1.08233582E-04 3
1148     4.33681755E-08-5.01787746E-12 3.25141112E+04 6.62741498E+01 2.47040840E+04 4
1149    
1150    
1151    
1152     ! ** Thermodynamic properties taken from **
1153     !
1154     ! Optimized geometries with B3LYP/6-311++G**
1155     ! Internal decgrees of rotation treated as in JPCA 2007
1156     !
1157     ! Guillaume Blanquart
1158     !
1159    
1160     ! Enthalpy of formation from published articles
1161     ! =============================================
1162    
1163     ! Energies from Goldsmith et al. 2012
1164    
1165     ! CAS# : 86181-68-2
1166     ! DfH = 361.79 kJ/mol, Cp = 81.16 J/mol/K, S = 294.47 J/mol/K
1167     ! Properties for cis/trans averaged - Entropy increased for multiplicity
1168     N-C4H5 G3B3 H 5C 4O 0N 0G 300.000 3000.000 1000.000 1
1169     -5.68196974E+00 5.00367713E-02-3.51204727E-05 1.12043510E-08-1.32752546E-12 2
1170     4.43286912E+04 5.65771236E+01 2.96889603E+00 1.65520226E-02 3.95956594E-05 3
1171     -7.23771303E-08 3.23717066E-11 4.16703463E+04 1.23814283E+01 1.52366831E+04 4
1172    
1173     ! CAS# : 106-99-0
1174     ! DfH = 111.00 kJ/mol, Cp = 80.37 J/mol/K, S = 278.69 J/mol/K
1175     C4H6 G3B3 H 6C 4O 0N 0G 300.000 3000.000 1000.000 1
1176     -8.98830238E+00 6.02496998E-02-4.21333390E-05 1.34037026E-08-1.58478147E-12 2
1177     1.48963848E+04 7.10809606E+01 4.15178560E+00 3.32592101E-03 8.07577729E-05 3
1178     -1.14167537E-07 4.68790367E-11 1.14545285E+04 6.19846324E+00 1.51915024E+04 4
1179    
1180     ! Robinson & Lindstedt 2011
1181    
1182     ! Entropy for C5H5 from Roy, Braun-Unkhoff, Frank, Just 2001
1183     ! C5H6 & C5H5 thermoprops consistent with equil constant by Roy et al.
1184    
1185     ! CAS# : 2143-53-5
1186     ! DfH = 257.80 kJ/mol, Cp = 75.59 J/mol/K, S = 265.71 J/mol/K
1187     C5H5 G3B3 H 5C 5O 0N 0G 300.000 3000.000 1000.000 1
1188     2.96400375E+00 3.17185071E-02-1.82905344E-05 5.06172445E-09-5.41767124E-13 2
1189     2.86626414E+04 5.82927242E+00-4.90000980E+00 6.27224189E-02-6.13475206E-05 3
1190     2.96200157E-08-5.18297036E-12 3.01656957E+04 4.36507385E+01 1.32715493E+04 4
1191     ! CAS# : 542-92-7
1192     ! DfH = 136.39 kJ/mol, Cp = 76.59 J/mol/K, S = 274.82 J/mol/K
1193     C5H6 G3B3 H 6C 5O 0N 0G 300.000 3000.000 1000.000 1
1194     2.30537463E-01 4.09571826E-02-2.41588958E-05 6.79763480E-09-7.36374420E-13 2
1195     1.46290749E+04 2.02548946E+01-5.13691194E+00 6.06953453E-02-4.60552837E-05 3
1196     1.28457201E-08 7.41214849E-13 1.56186997E+04 4.61565271E+01 1.36969782E+04 4
1197    
1198     ! CAS# : 136936-20-4
1199     ! DfH = 210.04 kJ/mol, Cp = 89.32 J/mol/K, S = 310.98 J/mol/K
1200     C5H5O G3B3 H 5C 5O 1N 0G 300.000 3000.000 1000.000 1
1201     3.05674946E+00 3.78511794E-02-2.25908704E-05 6.40379563E-09-6.96927190E-13 2
1202     2.26776499E+04 9.14306677E+00-4.16115645E+00 6.47939316E-02-5.58562224E-05 3
1203     2.09778669E-08-1.73049265E-12 2.40758257E+04 4.40928859E+01 1.62746241E+04 4
1204     ! CAS# : 3177-38-3
1205     ! DfH = 53.34 kJ/mol, Cp = 84.18 J/mol/K, S = 291.26 J/mol/K
1206     C5H4O G3B3 H 4C 5O 1N 0G 300.000 3000.000 1000.000 1
1207     4.25307054E+00 3.13648469E-02-1.82870740E-05 5.08430123E-09-5.44871337E-13 2
1208     3.64797592E+03 1.54731923E+00-3.64388800E+00 6.14323512E-02-5.92127509E-05 3
1209     2.83209762E-08-5.02641517E-12 5.24021462E+03 3.98677380E+01 1.52082207E+04 4
1210    
1211     ! Enthalpy of formation computed with G3MP2B3
1212     ! ===========================================
1213    
1214     ! CAS# : ??
1215     ! DfH = 195.79 kJ/mol, Cp = 79.88 J/mol/K, S = 297.48 J/mol/K
1216     C4H2O G3B3 H 2C 4O 1N 0G 300.000 3000.000 1000.000 1
1217     8.86174171E+00 9.95809378E-03-4.04590788E-06 7.30855154E-10-4.54109593E-14 2
1218     2.01643635E+04-1.82941064E+01 1.13180658E+00 4.25725866E-02-5.96090833E-05 3
1219     4.49334681E-08-1.35694061E-11 2.17622565E+04 1.89162832E+01 1.59324339E+04 4
1220    
1221     ! Enthalpy of formation evaluated from isodesmic reactions
1222     ! ========================================================
1223    
1224     ! CAS# : 53561-65-2
1225     ! DfH = 810.40 kJ/mol, Cp = 64.54 J/mol/K, S = 265.22 J/mol/K
1226     C4H G3B3 H 1C 4O 0N 0G 300.000 3000.000 1000.000 1
1227     7.44964925E+00 5.23173174E-03-1.96340383E-06 3.00667811E-10-1.16121546E-14 2
1228     9.48282437E+04-1.24961267E+01 3.23559253E+00 2.27091533E-02-3.18443291E-05 3
1229     2.44864804E-08-7.57986440E-12 9.57310953E+04 7.90671244E+00 1.42589122E+04 4
1230    

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