/[CaltechMech]/thermo.dat
ViewVC logotype

Contents of /thermo.dat

Parent Directory Parent Directory | Revision Log Revision Log


Revision 2.2 - (show annotations) (download)
Sun Jan 25 23:23:47 2015 UTC (9 years, 5 months ago) by gblanqu
Branch: MAIN
Changes since 2.1: +36 -17 lines
- C4H6: Goldsmith only cis or trans.  Recomputed to include the hindered rotor.
- N-C4H5: entropy changed to include cis/trans
- S-C4H6/D-C4H6/S-C4H5: addition of C4H6 isomer
- C4H: recomputed (still not good... some problem with C4H2)
1 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 ! -> C4H6 : wrong entropy
119
120 ! CAS# : 3315-37-5
121 ! DfH = 596.11 kJ/mol, Cp = 29.11 J/mol/K, S = 182.82 J/mol/K
122 CH H 1 C 1 O 0 G 298.0 3000.0 1000.0 1
123 2.74348624E+00 1.52989360E-03-5.52389459E-07 8.80014113E-11-4.60454258E-15 2
124 7.08809970E+04 6.08287339E+00 3.59786591E+00-5.44427017E-04 6.03986457E-07 3
125 5.80967707E-10-4.34005808E-13 7.06409577E+04 1.62018856E+00 4
126
127 ! CAS# : 2465-56-7
128 ! DfH = 392.86 kJ/mol, Cp = 34.72 J/mol/K, S = 195.15 J/mol/K
129 T-CH2 H 2 C 1 O 0 G 298.0 3000.0 1000.0 1
130 3.03963103E+00 3.06098054E-03-9.34182390E-07 1.07128289E-10-9.30010209E-16 2
131 4.62928160E+04 5.45440820E+00 3.40215504E+00 3.46667360E-03-3.77573716E-06 3
132 3.12335389E-09-9.43817916E-13 4.61091515E+04 3.19557878E+00 4
133 ! CAS# : 2465-56-7
134 ! DfH = 429.18 kJ/mol, Cp = 33.75 J/mol/K, S = 189.11 J/mol/K
135 S-CH2 H 2 C 1 O 0 G 298.0 3000.0 1000.0 1
136 2.28071747E+00 4.60602412E-03-1.97447412E-06 4.09217875E-10-3.33894485E-14 2
137 5.08537803E+04 8.70740526E+00 4.09382097E+00-1.57355496E-03 6.14481761E-06 3
138 -4.54290901E-09 1.16592128E-12 5.04222053E+04-3.46255517E-01 4
139 ! CAS# : 50-00-0
140 ! DfH = -109.57 kJ/mol, Cp = 35.27 J/mol/K, S = 218.50 J/mol/K
141 CH2O H 2 C 1 O 1 G 298.0 3000.0 1000.0 1
142 1.21253087E+00 1.03100703E-02-5.32426860E-06 1.32521523E-09-1.29097877E-13 2
143 -1.39186182E+04 1.66174479E+01 4.02550517E+00-4.06770880E-03 2.17177398E-05 3
144 -2.08782820E-08 6.59719571E-12-1.43510901E+04 3.76247699E+00 4
145
146 ! CAS# : 2229-07-4
147 ! DfH = 147.29 kJ/mol, Cp = 39.14 J/mol/K, S = 194.52 J/mol/K
148 CH3 H 3 C 1 O 0 G 298.0 3000.0 1000.0 1
149 2.45689312E+00 6.85662424E-03-2.73009660E-06 5.22525136E-10-3.90098356E-14 2
150 1.67951949E+04 7.68715124E+00 3.52930959E+00 3.93813981E-03 3.59568786E-07 3
151 -1.19085850E-09 4.30776377E-13 1.64865209E+04 2.10649376E+00 4
152 ! CAS# : 2597-43-5
153 ! DfH = -15.03 kJ/mol, Cp = 47.79 J/mol/K, S = 243.76 J/mol/K
154 CH2OH H 3 C 1 O 1 G 298.0 3000.0 1000.0 1
155 4.00727361E+00 8.29366647E-03-3.67893214E-06 8.10551112E-10-7.17299662E-14 2
156 -3.40058619E+03 4.01290816E+00 2.82495458E+00 1.12705233E-02-4.57074212E-06 3
157 -1.60781616E-09 1.44390945E-12-3.10796166E+03 1.00763394E+01 4
158 ! CAS# : 2143-68-2
159 ! DfH = 20.46 kJ/mol, Cp = 41.17 J/mol/K, S = 227.98 J/mol/K
160 CH3O H 3 C 1 O 1 G 298.0 3000.0 1000.0 1
161 1.84600348E+00 1.27916998E-02-6.49261849E-06 1.59518222E-09-1.53886597E-13 2
162 1.35518213E+03 1.32648102E+01 2.05790201E+00 9.53454644E-03 2.56323913E-06 3
163 -7.59370108E-09 3.02439392E-12 1.41480580E+03 1.27986825E+01 4
164
165 ! CAS# : 67-56-1
166 ! DfH =-202.06 kJ/mol, Cp = 44.15 J/mol/K, S = 239.55 J/mol/K
167 CH3OH H 4 C 1 O 1 G 298.0 3000.0 1000.0 1
168 1.20506556E+00 1.52693588E-02-7.35564052E-06 1.74086533E-09-1.63557134E-13 2
169 -2.52734175E+04 1.77172879E+01 3.66108629E+00 3.78050479E-04 2.45757569E-05 3
170 -2.72736479E-08 9.35484626E-12-2.55776356E+04 6.96921095E+00 4
171
172 ! CAS# : 2143-58-0
173 ! DfH = 13.67 kJ/mol, Cp = 50.35 J/mol/K, S = 269.82 J/mol/K
174 CH3O2 H 3 C 1 O 2 G 298.0 3000.0 1000.0 1
175 2.64738112E+00 1.48477436E-02-7.61804675E-06 1.89383796E-09-1.84785879E-13 2
176 1.68741990E+02 1.30489369E+01 2.98319406E+00 8.41462643E-03 1.08731853E-05 3
177 -1.71342331E-08 6.44935730E-12 3.15932734E+02 1.26008790E+01 4
178
179 ! CAS# : 74-82-8
180 ! DfH = -74.60 kJ/mol, Cp = 35.69 J/mol/K, S = 186.37 J/mol/K
181 CH4 H 4 C 1 O 0 G 298.0 3000.0 1000.0 1
182 -2.12057774E-01 1.39686455E-02-6.59704471E-06 1.52400370E-09-1.39628424E-13 2
183 -9.26338717E+03 2.00089507E+01 4.16716351E+00-6.31932813E-03 2.98516596E-05 3
184 -2.80272841E-08 8.87170742E-12-1.00626350E+04-5.80421443E-01 4
185
186 ! CAS# : 2122-48-7
187 ! DfH = 568.41 kJ/mol, Cp = 43.30 J/mol/K, S = 216.33 J/mol/K
188 C2H H 1 C 2 O 0 G 298.0 3000.0 1000.0 1
189 4.16753732E+00 2.88848340E-03-1.06816897E-06 1.82101263E-10-1.12577551E-14 2
190 6.70565679E+04 1.58833761E+00 4.54105715E+00 3.23522334E-03-4.59654660E-06 3
191 4.70503399E-09-1.72607263E-12 6.68980338E+04-6.53337642E-01 4
192 ! CAS# : 74-86-2
193 ! DfH = 228.87 kJ/mol, Cp = 42.91 J/mol/K, S = 199.94 J/mol/K
194 C2H2 H 2 C 2 O 0 G 298.0 3000.0 1000.0 1
195 4.20453369E+00 5.72745973E-03-2.29545656E-06 4.44130884E-10-3.36445221E-14 2
196 2.59806724E+04-1.67122889E+00 6.11881334E-01 2.35511205E-02-3.51876788E-05 3
197 2.71287984E-08-8.05709816E-12 2.65590923E+04 1.48793590E+01 4
198 ! CAS# : 2143-69-3
199 ! DfH = 412.24 kJ/mol, Cp = 44.01 J/mol/K, S = 222.43 J/mol/K
200 H2C2 H 2 C 2 O 0 G 298.0 3000.0 1000.0 1
201 3.55940431E+00 6.63046498E-03-3.04314025E-06 6.82789283E-10-6.07920850E-14 2
202 4.82608362E+04 4.64515655E+00 3.30534025E+00 8.32543737E-03-6.57629984E-06 3
203 3.68042609E-09-9.66177637E-13 4.82768018E+04 5.69891045E+00 4
204 ! CAS# : 2669-89-8
205 ! DfH = 298.03 kJ/mol, Cp = 43.44 J/mol/K, S = 233.65 J/mol/K
206 C2H3 H 3 C 2 O 0 G 298.0 3000.0 1000.0 1
207 2.78908545E+00 1.09134748E-02-5.21420437E-06 1.21793184E-09-1.12696119E-13 2
208 3.45198029E+04 9.04370883E+00 1.24592766E+00 1.68943133E-02-1.37100903E-05 3
209 6.43932293E-09-1.27588205E-12 3.48317928E+04 1.65209024E+01 4
210 ! CAS# : 74-85-1
211 ! DfH = 52.26 kJ/mol, Cp = 42.35 J/mol/K, S = 218.90 J/mol/K
212 C2H4 H 4 C 2 O 0 G 298.0 3000.0 1000.0 1
213 1.21215839E+00 1.61560224E-02-7.89891848E-06 1.88672649E-09-1.78219665E-13 2
214 5.21965698E+03 1.48068311E+01 1.26077718E+00 1.25535099E-02 3.91765744E-06 3
215 -1.11347591E-08 4.58058379E-12 5.33704654E+03 1.53160033E+01 4
216 ! CAS# : 2025-56-1
217 ! DfH = 121.20 kJ/mol, Cp = 51.06 J/mol/K, S = 247.67 J/mol/K
218 C2H5 H 5 C 2 O 0 G 298.0 3000.0 1000.0 1
219 1.39424662E+00 1.85742180E-02-9.00112446E-06 2.12877239E-09-1.99100582E-13 2
220 1.34011406E+04 1.66581828E+01 2.01543665E+00 1.36856127E-02 3.09981682E-06 3
221 -9.89324355E-09 3.98938932E-12 1.33584121E+04 1.41655049E+01 4
222 ! CAS# : 74-84-0
223 ! DfH = -83.88 kJ/mol, Cp = 52.33 J/mol/K, S = 229.25 J/mol/K
224 C2H6 H 6 C 2 O 0 G 298.0 3000.0 1000.0 1
225 3.68691990E-02 2.36238011E-02-1.15795684E-05 2.76430238E-09-2.60500835E-13 2
226 -1.10418516E+04 2.08390764E+01 2.06504612E+00 1.17762358E-02 1.32773626E-05 3
227 -1.95211261E-08 6.98738503E-12-1.13101096E+04 1.18645311E+01 4
228
229 ! CAS# : 12071-23-7
230 ! DfH = 381.38 kJ/mol, Cp = 43.26 J/mol/K, S = 233.90 J/mol/K
231 C2O H 0 C 2 O 1 G 298.0 3000.0 1000.0 1
232 4.58837229E+00 3.86436338E-03-2.17692018E-06 5.76318726E-10-5.86891638E-14 2
233 4.42753663E+04 7.61009972E-01 3.45702968E+00 7.88434514E-03-8.17514991E-06 3
234 5.03802973E-09-1.41080959E-12 4.45511242E+04 6.40597407E+00 4
235 ! CAS# : 436-51-4
236 ! DfH = -48.91 kJ/mol, Cp = 51.39 J/mol/K, S = 241.42 J/mol/K
237 CH2CO H 2 C 2 O 1 G 298.0 3000.0 1000.0 1
238 4.24408656E+00 9.50856221E-03-4.60045649E-06 1.08459628E-09-1.01014433E-13 2
239 -7.60843408E+03 2.02741024E+00 1.84575741E+00 2.00191634E-02-2.24248148E-05 3
240 1.47947272E-08-4.09905914E-12-7.15187655E+03 1.34255266E+01 4
241 ! CAS# : 51095-15-9
242 ! DfH = 177.62 kJ/mol, Cp = 50.06 J/mol/K, S = 246.34 J/mol/K
243 HCCO H 1 C 2 O 1 G 298.0 3000.0 1000.0 1
244 5.00393576E+00 5.37847238E-03-2.57702189E-06 6.01265265E-10-5.54080163E-14 2
245 1.95977241E+04-5.12761106E-01 3.04318442E+00 1.46102883E-02-1.94446292E-05 3
246 1.44842720E-08-4.34187202E-12 1.99516444E+04 8.67756410E+00 4
247
248 ! CAS# : 2154-50-9
249 ! DfH = -12.80 kJ/mol, Cp = 65.88 J/mol/K, S = 280.02 J/mol/K
250 C2H5O H 5 C 2 O 1 G 298.0 3000.0 1000.0 1
251 2.85434976E+00 2.11633718E-02-1.06528048E-05 2.60003906E-09-2.49508340E-13 2
252 -3.32033480E+03 1.13715907E+01 2.73919981E+00 1.81013080E-02-7.21353332E-08 3
253 -8.91603780E-09 3.86311285E-12-3.14454778E+03 1.27492845E+01 4
254 ! CAS# : 6912-06-7
255 ! DfH = 18.55 kJ/mol, Cp = 53.02 J/mol/K, S = 259.11 J/mol/K
256 CH2CHO H 3 C 2 O 1 G 298.0 3000.0 1000.0 1
257 3.63026330E+00 1.41239404E-02-7.16478146E-06 1.76263004E-09-1.70391996E-13 2
258 4.29875072E+02 6.20577997E+00 9.86311004E-01 2.24920216E-02-1.64812936E-05 3
259 5.86617239E-09-6.81551147E-13 1.07163704E+03 1.95196726E+01 4
260 ! CAS# : 75-07-0
261 ! DfH =-165.82 kJ/mol, Cp = 54.05 J/mol/K, S = 263.85 J/mol/K
262 CH3CHO H 4 C 2 O 1 G 298.0 3000.0 1000.0 1
263 1.67215938E+00 1.94264694E-02-9.92486315E-06 2.45289244E-09-2.37837800E-13 2
264 -2.12797614E+04 1.67054665E+01 2.93890043E+00 9.57900047E-03 1.29601852E-05 3
265 -1.88434352E-08 6.75416947E-12-2.13254369E+04 1.17108482E+01 4
266
267 ! CAS# : 67152-18-5
268 ! DfH = 546.75 kJ/mol, Cp = 70.31 J/mol/K, S = 267.19 J/mol/K
269 C3H2 H 2 C 3 O 0 G 298.0 3000.0 1000.0 1
270 7.06992917E+00 5.39308160E-03-2.17231495E-06 4.25227595E-10-3.28500977E-14 2
271 6.34378880E+04-9.64827316E+00 6.45665171E+00 8.89254866E-03-8.95504077E-06 3
272 5.94559895E-09-1.65668523E-12 6.35070148E+04-6.95417172E+00 4
273 ! CAS# : 624-67-9
274 ! DfH = 133.11 kJ/mol, Cp = 63.04 J/mol/K, S = 274.54 J/mol/K
275 C3H2O H 2 C 3 O 1 G 298.0 3000.0 1000.0 1
276 5.31410671E+00 1.22279679E-02-6.20010834E-06 1.52180253E-09-1.46619944E-13 2
277 1.37866038E+04-9.93345264E-01 1.94611473E+00 2.57235531E-02-2.76448049E-05 3
278 1.73960389E-08-4.70375299E-12 1.44979029E+04 1.53465533E+01 4
279
280 ! CAS# : 2932-78-7
281 ! DfH = 352.69 kJ/mol, Cp = 62.23 J/mol/K, S = 253.96 J/mol/K
282 C3H3 H 3 C 3 O 0 G 298.0 3000.0 1000.0 1
283 5.41604537E+00 1.08427859E-02-4.96799332E-06 1.11479063E-09-9.93561209E-14 2
284 4.02658887E+04-3.58271876E+00 1.44429967E+00 2.92245219E-02-3.73145926E-05 3
285 2.65499987E-08-7.59795522E-12 4.09698840E+04 1.50409393E+01 4
286
287 ! CAS# : 463-49-0
288 ! DfH = 188.80 kJ/mol, Cp = 58.21 J/mol/K, S = 242.80 J/mol/K
289 ! Entropy reduced due to incorrect group symmetry (-R ln 2)
290 A-C3H4 H 4 C 3 O 0 G 298.0 3000.0 1000.0 1
291 3.43159468E+00 1.71103992E-02-8.38713415E-06 2.00354533E-09-1.88971742E-13 2
292 2.08647994E+04 4.58476454E+00 3.15889164E-01 2.88138003E-02-2.49012728E-05 3
293 1.23835639E-08-2.64254719E-12 2.15292277E+04 1.98143517E+01 4
294 ! CAS# : 74-99-7
295 ! DfH = 185.43 kJ/mol, Cp = 60.73 J/mol/K, S = 248.30 J/mol/K
296 P-C3H4 H 4 C 3 O 0 G 298.0 3000.0 1000.0 1
297 3.30522172E+00 1.70118700E-02-8.22756653E-06 1.94120304E-09-1.81071889E-13 2
298 2.05627722E+04 5.97918305E+00 1.40588187E+00 2.44196800E-02-1.92413951E-05 3
299 9.34220606E-09-2.07671659E-12 2.09583614E+04 1.52053723E+01 4
300
301 ! CAS# : 1981-80-2
302 ! DfH = 170.01 kJ/mol, Cp = 61.97 J/mol/K, S = 257.80 J/mol/K
303 A-C3H5 H 5 C 3 O 0 G 298.0 3000.0 1000.0 1
304 3.53747862E+00 2.02102168E-02-9.89265581E-06 2.36380077E-09-2.23220835E-13 2
305 1.83762706E+04 4.74822758E+00-1.09108080E+00 3.70741552E-02-3.26737781E-05 3
306 1.58472399E-08-3.16091668E-12 1.93832476E+04 2.74877503E+01 4
307 ! CAS# : 15552-77-9
308 ! DfH = 253.41 kJ/mol, Cp = 63.11 J/mol/K, S = 274.00 J/mol/K
309 T-C3H5 H 5 C 3 O 0 G 298.0 3000.0 1000.0 1
310 2.36288328E+00 2.15547888E-02-1.07842989E-05 2.61984410E-09-2.50507107E-13 2
311 2.88377470E+04 1.33587759E+01 2.47223165E+00 1.75096865E-02 1.54166152E-06 3
312 -1.03357169E-08 4.31484742E-12 2.89681156E+04 1.36627279E+01 4
313 ! CAS# : 6067-68-1
314 ! DfH = 268.30 kJ/mol, Cp = 63.68 J/mol/K, S = 271.77 J/mol/K
315 ! Entropy changed for cis/trans isomer (deg=2)
316 S-C3H5 H 5 C 3 O 0 G 298.0 3000.0 1000.0 1
317 2.88965689E+00 2.06484496E-02-1.02005529E-05 2.45220758E-09-2.32477736E-13 2
318 3.04802242E+04 1.09594051E+01 1.56451650E+00 2.36197016E-02-1.07382165E-05 3
319 -8.68979222E-11 1.19817981E-12 3.08476047E+04 1.78994346E+01 4
320 ! CAS# : ???
321 ! DfH = 99.26 kJ/mol, Cp = 76.88 J/mol/K, S = 304.27 J/mol/K
322 C3H5O H 5 C 3 O 1 G 298.0 3000.0 1000.0 1
323 4.55999003E+00 2.29569067E-02-1.17219703E-05 2.89876847E-09-2.81388328E-13 2
324 9.44510841E+03 3.75291744E+00 1.47592708E+00 3.07980197E-02-1.62687983E-05 3
325 8.03319403E-10 1.60383861E-12 1.02710410E+04 1.97163468E+01 4
326
327 ! CAS# : 115-07-1
328 ! DfH = 19.31 kJ/mol, Cp = 64.05 J/mol/K, S = 266.56 J/mol/K
329 C3H6 H 6 C 3 O 0 G 298.0 3000.0 1000.0 1
330 1.64278374E+00 2.54878392E-02-1.26572609E-05 3.05815725E-09-2.91267032E-13 2
331 7.07032253E+02 1.53987922E+01 1.28764269E+00 2.25006139E-02-4.53932009E-07 3
332 -1.09681215E-08 4.87404921E-12 9.61516107E+02 1.81216778E+01 4
333
334 ! CAS# : 2143-61-5
335 ! DfH = 101.67 kJ/mol, Cp = 72.25 J/mol/K, S = 290.32 J/mol/K
336 N-C3H7 H 7 C 3 O 0 G 298.0 3000.0 1000.0 1
337 2.27672113E+00 2.72426458E-02-1.33728149E-05 3.19705815E-09-3.01679976E-13 2
338 1.03498864E+04 1.41405472E+01 8.45465693E-01 3.01374053E-02-1.26376899E-05 3
339 -1.23408463E-09 1.93083372E-12 1.07500034E+04 2.16839066E+01 4
340 ! CAS# : 2025-55-0
341 ! DfH = 89.02 kJ/mol, Cp = 68.15 J/mol/K, S = 288.64 J/mol/K
342 I-C3H7 H 7 C 3 O 0 G 298.0 3000.0 1000.0 1
343 7.45963945E-01 2.96693348E-02-1.48952386E-05 3.63056876E-09-3.48223210E-13 2
344 9.22929138E+03 2.21086946E+01 2.52276438E+00 1.59475347E-02 1.75812516E-05 3
345 -2.72667484E-08 1.00176034E-11 9.13905822E+03 1.50261961E+01 4
346
347 ! CAS# : 107-02-8
348 ! DfH = -64.96 kJ/mol, Cp = 70.35 J/mol/K, S = 273.76 J/mol/K
349 C2H3CHO H 4 C 3 O 1 G 298.0 3000.0 1000.0 1
350 4.27745325E+00 2.08995067E-02-1.10621906E-05 2.80392911E-09-2.76871274E-13 2
351 -1.01465486E+04 2.26814496E+00 1.30858881E+00 2.90665687E-02-1.85267312E-05 3
352 5.10575873E-09-3.12357850E-13-9.34139504E+03 1.75831373E+01 4
353 ! CAS # 67-64-1
354 ! DfH = -217.70 kJ/mol, Cp = 73.02 J/mol/K, S = 297.01 J/mol/K
355 CH3COCH3 H 6 C 3 O 1 G 298.0 3000.0 1000.0 1
356 2.18783793E+00 2.83158546E-02-1.43413978E-05 3.52155814E-09-3.39809566E-13 2
357 -2.81188108E+04 1.50799896E+01 1.82909358E+00 2.37226695E-02 2.60795923E-06 3
358 -1.51649132E-08 6.34923415E-12-2.77794505E+04 1.82331772E+01 4
359
360 ! CAS# : 460-12-8
361 ! DfH = 460.19 kJ/mol, Cp = 71.09 J/mol/K, S = 246.80 J/mol/K
362 C4H2 H 2 C 4 O 0 G 298.0 3000.0 1000.0 1
363 7.39349743E+00 9.16907157E-03-4.11069563E-06 8.99136218E-10-7.78980564E-14 2
364 5.26083161E+04-1.54057416E+01 3.05377849E-01 4.33986344E-02-6.70390903E-05 3
365 5.24207951E-08-1.58126055E-11 5.38243126E+04 1.75516790E+01 4
366 ! CAS# : 2810-61-9
367 ! DfH = 545.30 kJ/mol, Cp = 71.96 J/mol/K, S = 287.89 J/mol/K
368 ! Entropy changed for cis/trans isomer (deg=2)
369 N-C4H3 H 3 C 4 O 0 G 298.0 3000.0 1000.0 1
370 6.56422141E+00 1.34042507E-02-6.44807027E-06 1.51313639E-09-1.40377197E-13 2
371 6.28861229E+04-6.98957064E+00 2.13222535E-02 4.24805575E-02-5.63260303E-05 3
372 4.02118860E-08-1.14945744E-11 6.41130074E+04 2.40088149E+01 4
373 ! CAS# : 63707-54-0
374 ! DfH = 497.41 kJ/mol, Cp = 78.03 J/mol/K, S = 294.36 J/mol/K
375 I-C4H3 H 3 C 4 O 0 G 298.0 3000.0 1000.0 1
376 6.71973206E+00 1.32516489E-02-6.37495931E-06 1.49521196E-09-1.38610648E-13 2
377 5.71729802E+04-6.83903579E+00 3.06680066E+00 2.96551029E-02-3.49500536E-05 3
378 2.40468166E-08-6.86564368E-12 5.78567214E+04 1.04431702E+01 4
379
380 ! CAS# : 687-97-4
381 ! DfH = 289.12 kJ/mol, Cp = 71.61 J/mol/K, S = 277.47 J/mol/K
382 C4H4 H 4 C 4 O 0 G 298.0 3000.0 1000.0 1
383 5.24327091E+00 1.83069854E-02-8.93693194E-06 2.12849660E-09-2.00290135E-13 2
384 3.22640657E+04-2.09138164E+00-2.71672010E-01 4.06914972E-02-4.40079356E-05 3
385 2.71761272E-08-7.04648599E-12 3.33844188E+04 2.45178232E+01 4
386
387 ! CAS# : 108179-96-0
388 ! DfH = 319.23 kJ/mol, Cp = 78.30 J/mol/K, S = 291.49 J/mol/K
389 I-C4H5 H 5 C 4 O 0 G 298.0 3000.0 1000.0 1
390 5.25595308E+00 2.19965949E-02-1.09137173E-05 2.63404317E-09-2.50557472E-13 2
391 3.57055213E+04-1.56386290E+00-4.20623364E-01 4.38861302E-02-4.32708486E-05 3
392 2.43849315E-08-5.85727339E-12 3.69066616E+04 2.60889512E+01 4
393 ! CAS# : 86181-68-2
394 ! DfH = 361.79 kJ/mol, Cp = 77.92 J/mol/K, S = 286.23 J/mol/K
395 ! Properties for cis/trans averaged - Entropy increased for multiplicity
396 N-C4H5 H 5 C 4 O 0 G 298.0 3000.0 1000.0 1
397 7.29521441E+00 1.91513156E-02-9.57154022E-06 2.33661465E-09-2.25148097E-13 2
398 4.01314083E+04-1.28323791E+01-3.18360247E+00 5.81813715E-02-6.38641527E-05 3
399 3.57450182E-08-7.89217819E-12 4.23740398E+04 3.84495969E+01 4
400
401 ! CAS# : 590-19-2
402 ! DfH = 161.37 kJ/mol, Cp = 78.95 J/mol/K, S = 292.03 J/mol/K
403 D-C4H6 H 6 C 4 O 0 G 298.0 3000.0 1000.0 1
404 3.35871619E+00 2.71368766E-02-1.35605305E-05 3.29168860E-09-3.14577079E-13 2
405 1.71623809E+04 8.10343357E+00 1.38570611E+00 3.13994622E-02-1.40675447E-05 3
406 -5.91778815E-10 1.78632900E-12 1.77237886E+04 1.84926885E+01 4
407
408 ! CAS# : 2154-62-3
409 ! DfH = 208.58 kJ/mol, Cp = 86.40 J/mol/K, S = 316.15 J/mol/K
410 C4H7 H 7 C 4 O 0 G 298.0 3000.0 1000.0 1
411 3.86306558E+00 2.90111086E-02-1.43563882E-05 3.45949857E-09-3.28831616E-13 2
412 2.26025023E+04 7.57451611E+00 1.66437970E+00 3.35212950E-02-1.37448461E-05 3
413 -2.50144012E-09 2.70906451E-12 2.32249031E+04 1.91740483E+01 4
414 ! CAS# : 15157-95-6
415 ! DfH = 135.16 kJ/mol, Cp = 87.41 J/mol/K, S = 291.28 J/mol/K
416 T-C4H7 H 7 C 4 O 0 G 298.0 3000.0 1000.0 1
417 3.82412534E+00 2.95960754E-02-1.46407966E-05 3.52663060E-09-3.35051666E-13 2
418 1.41960801E+04 4.75160803E+00-1.75459721E+00 4.92910718E-02-4.04373485E-05 3
419 1.83479315E-08-3.47607453E-12 1.54490344E+04 3.23361598E+01 4
420
421 ! CAS# : 106-98-9
422 ! DfH = -0.05 kJ/mol, Cp = 86.70 J/mol/K, S = 306.58 J/mol/K
423 C4H8 H 8 C 4 O 0 G 298.0 3000.0 1000.0 1
424 2.68803264E+00 3.39128117E-02-1.68838433E-05 4.08697395E-09-3.89778146E-13 2
425 -2.34978274E+03 1.17321815E+01 6.15204393E-01 3.72026724E-02-1.33449440E-05 3
426 -4.57144752E-09 3.51271156E-12-1.71741052E+03 2.29019794E+01 4
427 ! CAS# : 115-11-7
428 ! DfH = -0.05 kJ/mol, Cp = 86.70 J/mol/K, S = 306.58 J/mol/K
429 T-C4H8 H 8 C 4 O 0 G 298.0 3000.0 1000.0 1
430 2.49259256E+00 3.40780744E-02-1.69295755E-05 4.08832733E-09-3.88990590E-13 2
431 -4.32288125E+03 1.13884489E+01 1.54830321E+00 3.32263039E-02-7.91779321E-06 3
432 -7.60486417E-09 4.08847846E-12-3.92883001E+03 1.70356113E+01 4
433
434 ! CAS# : 2492-36-6 or 2348-55-2
435 ! DfH = 80.93 kJ/mol, Cp = 95.80 J/mol/K, S = 329.02 J/mol/K
436 N-C4H9 H 9 C 4 O 0 G 298.0 3000.0 1000.0 1
437 3.20833564E+00 3.60449296E-02-1.79005440E-05 4.32298476E-09-4.11448210E-13 2
438 7.15668914E+03 1.08918936E+01 1.21293568E+00 3.89484453E-02-1.33953924E-05 3
439 -5.41878294E-09 3.91705208E-12 7.76835591E+03 2.16846675E+01 4
440 ! CAS# : 1605-73-8
441 ! DfH = 74.43 kJ/mol, Cp = 96.35 J/mol/K, S = 320.23 J/mol/K
442 T-C4H9 H 9 C 4 O 0 G 298.0 3000.0 1000.0 1
443 3.86010078E+00 3.49137619E-02-1.71617290E-05 4.10778602E-09-3.88006080E-13 2
444 6.19352809E+03 6.34511318E+00-2.58482506E-01 4.86220061E-02-3.30549314E-05 3
445 1.12417927E-08-1.21847128E-12 7.13831478E+03 2.68632497E+01 4
446
447
448
449 ! ** Thermodynamic properties taken from **
450 !
451 ! Alexander Burcat and Branko Ruscic
452 ! Ideal Gas Thermochemical Database with updates from Active Thermochemical Tables
453 !
454 ! <http://garfield.chem.elte.hu/Burcat/burcat.html>; 9 January 2013
455 !
456
457 ! CAS# : 3315-37-5
458 ! A2Delta
459 ! DfH = 876.16 kJ/mol, Cp = 29.16 J/mol/K, S = 177.11 J/mol/K
460 S-CH EG4/09C 1H 1 0 0G 200.000 6000.000 1000.000 1
461 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2
462 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3
463 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4
464 ! CAS# : 3352-57-6
465 ! DfH = 430.50 kJ/mol, Cp = 29.15 J/mol/K, S = 179.13 J/mol/K
466 S-OH ATcT AO 1H 1 0 0G 200.000 6000.000 1000.000 1
467 2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2
468 5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3
469 3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4
470
471 ! CAS# : 74-98-6
472 ! DfH = -104.68 kJ/mol, Cp = 73.59 J/mol/K, S = 270.31 J/mol/K
473 C3H8 g 2/00C 3H 8 0 0G 200.000 6000.000 1000.000 1
474 6.66919760E+00 2.06108751E-02-7.36512349E-06 1.18434262E-09-7.06914630E-14 2
475 -1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05 3
476 -9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00-1.25900384E+04 4
477
478 ! CAS# : 82252-88-8
479 ! DfH = 306.08 kJ/mol, Cp = 77.77 J/mol/K, S = 300.77 J/mol/K
480 S-C4H5 2-Butayn-1 T10/06C 4.H 5. 0. 0.G 200.000 6000.000 1000. 1
481 7.62618778E+00 1.47321922E-02-5.22511622E-06 8.36085367E-10-4.97358383E-14 2
482 3.33816425E+04-1.26664026E+01 4.41575788E+00 1.36823548E-02 1.76533170E-05 3
483 -3.06168262E-08 1.27850098E-11 3.47871254E+04 6.39669972E+00 3.68133184E+04 4
484 ! CAS# : 503-17-3
485 ! DfH = 146.31 kJ/mol, Cp = 77.89 J/mol/K, S = 291.91 J/mol/K
486 S-C4H6 Dime acetyle 1/05C 4.H 6. 0. 0.G 200.000 6000.000 1000. 1
487 7.26055302E+00 1.80160845E-02-6.47062409E-06 1.04411453E-09-6.24741250E-14 2
488 1.39644246E+04-1.29484347E+01 5.39211846E+00 2.98346178E-03 5.22542032E-05 3
489 -6.64726627E-08 2.56305331E-11 1.55148209E+04 1.71080366E+00 1.75974868E+04 4
490
491 ! CAS# : 3161-99-7
492 C6H2 T 3/92C 6H 2 0 0G 200.000 6000.000 1000.000 1
493 1.25328010E+01 8.77663210E-03-3.13296160E-06 5.03718200E-10-3.00719210E-14 2
494 7.97843380E+04-3.88585800E+01-5.41092160E-01 7.45326280E-02-1.35782520E-04 3
495 1.22266300E-07-4.18252070E-11 8.21151320E+04 2.18827100E+01 8.42887920E+04 4
496 ! CAS# : 6165-96-4
497 C8H2 T11/07C 8H 2 0 0G 200.000 6000.000 1000.000 1
498 1.63586996E+01 1.08592595E-02-3.91654796E-06 6.34107033E-10-3.80413156E-14 2
499 1.02366984E+05-5.56746562E+01-3.26701608E-01 9.43328676E-02-1.72876384E-04 3
500 1.56816538E-07-5.40488426E-11 1.05392079E+05 2.20322120E+01 1.08244503E+05 4
501
502 ! CAS# : 100-51-6
503 A1CH2OH T10/06C 7H 8O 1 0G 200.000 6000.000 1000.000 1
504 1.51623145E+01 2.69370369E-02-9.80289631E-06 1.59282076E-09-9.57107837E-14 2
505 -1.88226234E+04-5.47426976E+01 2.85739935E+00 2.38770620E-02 8.40508017E-05 3
506 -1.33985586E-07 5.69938876E-11-1.37956049E+04 1.73101737E+01-1.13776999E+04 4
507 ! CAS# : 100-41-4
508 A1C2H5 C6H5C2H5 A11/04C 8H 10O 0 0G 200.000 6000.000 1000.000 1
509 1.56901336E+01 3.23663075E-02-1.16864578E-05 1.88989562E-09-1.13201791E-13 2
510 -4.38669907E+03-6.04442403E+01 1.24076722E+00 3.59132829E-02 7.54222474E-05 3
511 -1.31904301E-07 5.74746803E-11 1.18391719E+03 2.24682133E+01 3.58290266E+03 4
512 ! CAS# : ???
513 A1C2H4 C6H5C2H4 A11/04C 8H 9O 0 0G 200.000 6000.000 1000.000 1
514 1.61326962E+01 2.82904273E-02-1.01801876E-05 1.64176637E-09-9.81375329E-14 2
515 2.08791061E+04-6.00115413E+01 7.33299107E-01 4.59053158E-02 3.78257231E-05 3
516 -9.12367411E-08 4.25589678E-11 2.61572945E+04 2.50411074E+01 2.85902549E+04 4
517
518 ! CAS# : 33490-95-8
519 A2O Napththoxy T 7/98C 10H 7O 1 0G 200.000 6000.000 1000.000 1
520 2.10591364E+01 2.82563070E-02-1.03328686E-05 1.68867034E-09-1.01974767E-13 2
521 4.09143507E+03-8.84963398E+01-1.15176448E+00 6.11354512E-02 3.20151083E-05 3
522 -9.94285290E-08 4.79990043E-11 1.14058756E+04 3.25584836E+01 1.38887800E+04 4
523 ! CAS# : 135-19-3
524 A2OH Naphthol T 7/98C 10H 8O 1 0G 200.000 6000.000 1000.000 1
525 2.08930252E+01 3.10560066E-02-1.14407562E-05 1.87872866E-09-1.13823881E-13 2
526 -1.35886443E+04-8.88597101E+01-2.08768263E+00 7.68099506E-02-1.53593023E-05 3
527 -4.04657632E-08 2.33759779E-11-6.29056385E+03 3.43331051E+01-3.70367466E+03 4
528
529
530
531 ! ** Thermodynamic properties taken from **
532 !
533 ! "Thermochemical Properties of Polycyclic Aromatic Hydrocarbons (PAH)
534 ! from G3MP2B3 Calculations"
535 ! G. Blanquart and H. Pitsch
536 ! J. Phys. Chem. A 2007, 111, 6510 -6520
537 !
538
539 A1 G3B3 H 6C 6O 0N 0G 300.000 3000.000 1000.000 1
540 -2.06240612E-01 4.64122440E-02-2.77653536E-05 7.88910537E-09-8.60365259E-13 2
541 8.09883905E+03 2.06566629E+01-5.51558393E+00 6.45453225E-02-4.41402928E-05 3
542 7.47712161E-09 3.10282254E-12 9.11031457E+03 4.65332293E+01 1.43778102E+04 4
543 A1C2H G3B3 H 6C 8O 0N 0G 300.000 3000.000 1000.000 1
544 5.81520488E+00 4.40872933E-02-2.52053858E-05 6.90275228E-09-7.31378908E-13 2
545 3.30271906E+04-6.49320690E+00-5.21036925E+00 8.65551944E-02-8.45007483E-05 3
546 4.21920706E-08-8.16766167E-12 3.52488620E+04 4.69445057E+01 1.98675349E+04 4
547 A1C2H3 G3B3 H 8C 8O 0N 0G 300.000 3000.000 1000.000 1
548 5.40554217E-01 6.17302362E-02-3.73947305E-05 1.07046587E-08-1.17304984E-12 2
549 1.50413170E+04 2.14502681E+01-5.38499941E+00 8.20365155E-02-5.34461878E-05 3
550 5.59095007E-09 5.61139050E-12 1.60857559E+04 5.01104513E+01 2.03770231E+04 4
551 A2 G3B3 H 8C 10O 0N 0G 300.000 3000.000 1000.000 1
552 1.76826275E+00 6.89143506E-02-4.14322176E-05 1.17914309E-08-1.28597061E-12 2
553 1.45412795E+04 1.06257927E+01-8.72434585E+00 1.05376008E-01-8.01710690E-05 3
554 2.18545974E-08 1.42066606E-12 1.66588912E+04 6.19828860E+01 2.10522087E+04 4
555 A2C2HB G3B3 H 8C 12O 0N 0G 300.000 3000.000 1000.000 1
556 7.63899557E+00 6.69335855E-02-3.91500110E-05 1.08999883E-08-1.16865999E-12 2
557 3.92947046E+04-1.61008215E+01-8.22579974E+00 1.26247551E-01-1.18140742E-04 3
558 5.43987363E-08-9.12584671E-12 4.25495114E+04 6.11604165E+01 2.68441432E+04 4
559 A2C2HA G3B3 H 8C 12O 0N 0G 300.000 3000.000 1000.000 1
560 7.55690939E+00 6.71073273E-02-3.92895768E-05 1.09479979E-08-1.17460930E-12 2
561 3.91372224E+04-1.57914447E+01-8.23047877E+00 1.26053176E-01-1.17499124E-04 3
562 5.36790980E-08-8.85462308E-12 4.23747629E+04 6.10991972E+01 2.67855027E+04 4
563 A2C2H2A G3B3 H 9C 12O 0N 0G 300.000 3000.000 1000.000 1
564 8.53385239E+00 6.87542797E-02-4.01750101E-05 1.11481146E-08-1.19062243E-12 2
565 5.27583345E+04-1.97684170E+01-9.26784872E+00 1.35043130E-01-1.29791842E-04 3
566 6.27220331E-08-1.16348577E-11 5.64832554E+04 6.71406964E+01 2.80382524E+04 4
567 A2C2H2B G3B3 H 9C 12O 0N 0G 300.000 3000.000 1000.000 1
568 7.59341132E+00 7.02776920E-02-4.10737558E-05 1.14009233E-08-1.21860863E-12 2
569 5.29378620E+04-1.44753573E+01-9.38518818E+00 1.34825796E-01-1.28962273E-04 3
570 6.14480428E-08-1.09467156E-11 5.63724233E+04 6.79544608E+01 2.78776314E+04 4
571 A2R5 G3B3 H 8C 12O 0N 0G 300.000 3000.000 1000.000 1
572 3.65432884E+00 7.52647236E-02-4.54864951E-05 1.29795341E-08-1.41730827E-12 2
573 2.65223472E+04 7.23303392E-01-1.05497902E+01 1.25536790E-01-1.03646045E-04 3
574 3.52989130E-08-1.64508384E-12 2.94426605E+04 7.02667419E+01 2.34879850E+04 4
575 ! degeneracy=2
576 A2R5C2H G3B3 H 8C 14O 0N 0G 300.000 3000.000 1000.000 1
577 9.29417049E+00 7.37696223E-02-4.35832594E-05 1.22153596E-08-1.31549318E-12 2
578 5.14110057E+04-2.48717979E+01-9.95199604E+00 1.45413562E-01-1.39200806E-04 3
579 6.55032994E-08-1.13836596E-11 5.53993662E+04 6.89952390E+01 2.93116490E+04 4
580 A2R5C2H2 G3B3 H 9C 14O 0N 0G 300.000 3000.000 1000.000 1
581 7.80126948E+00 8.14615345E-02-4.87650376E-05 1.38133442E-08-1.50000241E-12 2
582 6.50870635E+04-1.66224782E+01-9.79888742E+00 1.45400515E-01-1.28359949E-04 3
583 5.15868534E-08-6.01742362E-12 6.87094743E+04 6.93517594E+01 3.05830258E+04 4
584 A3 G3B3 H 10C 14O 0N 0G 300.000 3000.000 1000.000 1
585 3.38725839E+00 9.21885604E-02-5.57286994E-05 1.59123919E-08-1.73884258E-12 2
586 1.91061794E+04 2.24294382E+00-1.15461369E+01 1.43758163E-01-1.10869124E-04 3
587 3.12180141E-08 1.45975232E-12 2.21687904E+04 7.54982708E+01 2.82874719E+04 4
588 A4 G3B3 H 10C 16O 0N 0G 300.000 3000.000 1000.000 1
589 4.54060055E+00 9.98115207E-02-6.06376301E-05 1.73575019E-08-1.89902318E-12 2
590 2.12755890E+04-6.19295231E+00-1.31524443E+01 1.60878843E-01-1.27719717E-04 3
591 3.90918898E-08 7.43991125E-14 2.49673872E+04 8.07618418E+01 3.00634243E+04 4
592 A3R5 G3B3 H 10C 16O 0N 0G 300.000 3000.000 1000.000 1
593 5.07024731E+00 9.89917305E-02-6.01400259E-05 1.72204585E-08-1.88476151E-12 2
594 3.06528296E+04-6.72179815E+00-1.32241574E+01 1.62862647E-01-1.31967056E-04 3
595 4.24393865E-08-8.53171724E-13 3.44430693E+04 8.30298639E+01 3.08028224E+04 4
596 A4R5 G3B3 H 10C 18O 0N 0G 300.000 3000.000 1000.000 1
597 6.20190827E+00 1.06656275E-01-6.50829301E-05 1.86776130E-08-2.04647350E-12 2
598 3.34439422E+04-1.42387586E+01-1.47695663E+01 1.79658022E-01-1.48189900E-04 3
599 4.97722102E-08-2.06437335E-12 3.78467972E+04 8.88184030E+01 3.26588481E+04 4
600 P2 G3B3 H 10C 12O 0N 0G 300.000 3000.000 1000.000 1
601 5.73686527E+00 7.54659445E-02-4.38684869E-05 1.21616109E-08-1.30012291E-12 2
602 1.66022411E+04-7.75535705E+00-1.19438051E+01 1.42163159E-01-1.33497449E-04 3
603 6.20505718E-08-1.05766664E-11 2.01936932E+04 7.81851355E+01 2.68791478E+04 4
604 FLTN G3B3 H 10C 16O 0N 0G 300.000 3000.000 1000.000 1
605 4.54792547E+00 9.99989740E-02-6.08701972E-05 1.74529022E-08-1.91199578E-12 2
606 2.54780117E+04-4.65042293E+00-1.29396091E+01 1.60319722E-01-1.26452254E-04 3
607 3.76049108E-08 6.84839205E-13 2.91084888E+04 8.12529218E+01 3.07741114E+04 4
608
609
610
611 ! ** Thermodynamic properties taken from **
612 !
613 ! "Effects of spin contamination on estimating bond dissociation
614 ! energies of Polycyclic Aromatic Hydrocarbons"
615 ! G. Blanquart
616 ! J. Phys. Chem. A 2013
617 !
618
619 ! DfH = 337.1 kJ/mol, Cp = 81.96 J/mol/K, S = 289.84 J/mol/K
620 A1- G3B3 H 5C 6O 0N 0G 300.000 3000.000 1000.000 1
621 1.38016336E+00 4.04032009E-02-2.42250885E-05 6.88723321E-09-7.50960802E-13 2
622 3.83846442E+04 1.55219066E+01-4.87654845E+00 6.26805782E-02-4.87402286E-05 3
623 1.41122287E-08 5.18518310E-13 3.96142361E+04 4.59962317E+01 1.43462431E+04 4
624
625 ! DfH = 566.3 kJ/mol, Cp = 115.98 J/mol/K, S = 341.38 J/mol/K
626 A1C2H* G3B3 H 5C 8O 0N 0G 300.000 3000.000 1000.000 1
627 7.23812069E+00 3.83812108E-02-2.18850731E-05 5.97161247E-09-6.30351467E-13 2
628 6.40146902E+04-1.17510451E+01-4.42757639E+00 8.36668645E-02-8.70106362E-05 3
629 4.70285661E-08-1.01816985E-11 6.63921125E+04 4.48120490E+01 1.98764605E+04 4
630
631 ! DfH = 337.30 kJ/mol, Cp = 81.96 J/mol/K, S = 289.84 J/mol/K
632 ! degeneracy=2
633 A1C2H2 G3B3 H 7C 8O 0N 0G 300.000 3000.000 1000.000 1
634 3.43527979E+00 5.37164001E-02-3.22969568E-05 9.18383828E-09-1.00050531E-12 2
635 4.43501269E+04 7.46015529E+00-4.84446826E+00 8.27250591E-02-6.41711916E-05 3
636 1.90253231E-08 3.03333733E-13 4.60291514E+04 4.79766323E+01 2.05341615E+04 4
637
638 ! DfH = 399.4 kJ/mol, Cp = 121.01 J/mol/K, S = 357.08 J/mol/K
639 A1C2H3* G3B3 H 7C 8O 0N 0G 300.000 3000.000 1000.000 1
640 4.06264219E+00 5.10827774E-02-3.00105831E-05 8.40592235E-09-9.06853910E-13 2
641 4.45649710E+04 5.16069015E+00-5.36599417E+00 8.67271644E-02-7.54664658E-05 3
642 3.00990721E-08-3.35987159E-12 4.63906908E+04 5.07571616E+01 2.08934947E+04 4
643
644 ! DfH = 404.9 kJ/mol, Cp = 132.69 J/mol/K, S = 352.30 J/mol/K
645 A2- G3B3 H 7C 10O 0N 0G 300.000 3000.000 1000.000 1
646 3.22892303E+00 6.31264486E-02-3.80582381E-05 1.08454069E-08-1.18342512E-12 2
647 4.49042392E+04 5.82007730E+00-8.02718034E+00 1.02924518E-01-8.34272010E-05 3
648 2.72135383E-08-7.24559554E-13 4.72004896E+04 6.08901367E+01 2.10209869E+04 4
649
650 ! DfH = 403.8 kJ/mol, Cp = 132.94 J/mol/K, S = 352.07 J/mol/K
651 A2* G3B3 H 7C 10O 0N 0G 300.000 3000.000 1000.000 1
652 3.29950506E+00 6.30133365E-02-3.79760083E-05 1.08180756E-08-1.18007697E-12 2
653 4.47516414E+04 5.41223132E+00-8.00768796E+00 1.03041289E-01-8.38190998E-05 3
654 2.76491726E-08-8.88842209E-13 4.70598674E+04 6.07299723E+01 2.10265738E+04 4
655
656 ! DfH = 630.4 kJ/mol, Cp = 166.77 J/mol/K, S = 396.89 J/mol/K
657 A2C2HA* G3B3 H 7C 12O 0N 0G 300.000 3000.000 1000.000 1
658 8.88459555E+00 6.15767170E-02-3.60988783E-05 1.00592710E-08-1.07867529E-12 2
659 7.01513012E+04-2.12172075E+01-7.36585075E+00 1.22557991E-01-1.18737276E-04 3
660 5.73940282E-08-1.05058631E-11 7.35089911E+04 5.79533678E+01 2.67813639E+04 4
661
662 ! DfH = 633.5 kJ/mol, Cp = 166.78 J/mol/K, S = 398.44 J/mol/K
663 A2C2HB* G3B3 H 7C 12O 0N 0G 300.000 3000.000 1000.000 1
664 8.88789581E+00 6.15504161E-02-3.60748511E-05 1.00510071E-08-1.07767823E-12 2
665 7.05249421E+04-2.10417570E+01-7.35510706E+00 1.22525336E-01-1.18741281E-04 3
666 5.74311178E-08-1.05232765E-11 7.38800535E+04 5.80872560E+01 2.68630047E+04 4
667
668 ! DfH = 516.9 kJ/mol, Cp = 152.45 J/mol/K, S = 376.46 J/mol/K
669 ! degeneracy=2
670 A2R5- G3B3 H 7C 12O 0N 0G 300.000 3000.000 1000.000 1
671 4.90108932E+00 6.98931618E-02-4.24225860E-05 1.21346296E-08-1.32683710E-12 2
672 5.74618387E+04-3.00627597E+00-9.79699017E+00 1.22277213E-01-1.04932509E-04 3
673 3.87946408E-08-3.16289660E-12 6.05067428E+04 6.89677152E+01 2.33744860E+04 4
674
675 ! DfH = 436.9 kJ/mol, Cp = 164.97 J/mol/K, S = 401.06 J/mol/K
676 P2- G3B3 H 9C 12O 0N 0G 300.000 3000.000 1000.000 1
677 3.44504514E+00 7.94333671E-02-4.79778923E-05 1.37004715E-08-1.49781371E-12 2
678 4.80416816E+04 6.39833930E+00-9.12735261E+00 1.23234626E-01-9.48059795E-05 3
679 2.62424613E-08 1.55942289E-12 5.05758677E+04 6.79131989E+01 2.67549489E+04 4
680
681 ! DfH = 739.3 kJ/mol, Cp = 186.85 J/mol/K, S = 422.14 J/mol/K
682 ! degeneracy=2
683 A2R5C2H* G3B3 H 7C 14O 0N 0G 300.000 3000.000 1000.000 1
684 1.06117453E+01 6.82675505E-02-4.04202391E-05 1.13372400E-08-1.22096366E-12 2
685 8.23239340E+04-3.02026385E+01-9.09090029E+00 1.41918164E-01-1.40371367E-04 3
686 6.90982381E-08-1.29788015E-11 8.64296336E+04 6.59091598E+01 2.93326739E+04 4
687
688 ! DfH = 457.7 kJ/mol, Cp = 182.59 J/mol/K, S = 414.37 J/mol/K
689 ! degeneracy=2
690 A3- G3B3 H 9C 14O 0N 0G 300.000 3000.000 1000.000 1
691 4.46763153E+00 8.67630728E-02-5.25251935E-05 1.50088160E-08-1.64066607E-12 2
692 4.98182711E+04-5.78823247E-01-1.05520158E+01 1.38692491E-01-1.09216086E-04 3
693 3.26809354E-08 4.68335992E-13 5.29303432E+04 7.31712961E+01 2.80789236E+04 4
694
695 ! DfH = 449.9 kJ/mol, Cp = 183.44 J/mol/K, S = 408.59 J/mol/K
696 A3* G3B3 H 9C 14O 0N 0G 300.000 3000.000 1000.000 1
697 4.71264594E+00 8.67230002E-02-5.26011632E-05 1.50459549E-08-1.64563976E-12 2
698 4.87918428E+04-2.69885701E+00-1.08881743E+01 1.41187077E-01-1.13531428E-04 3
699 3.59175357E-08-4.50212032E-13 5.20137323E+04 7.38127966E+01 2.81655136E+04 4
700
701 ! DfH = 557.3 kJ/mol, Cp = 203.77 J/mol/K, S = 432.93 J/mol/K
702 ! degeneracy=2
703 A3R5- G3B3 H 9C 16O 0N 0G 300.000 3000.000 1000.000 1
704 6.47777347E+00 9.33337716E-02-5.68626896E-05 1.63046727E-08-1.78566643E-12 2
705 6.07775965E+04-1.19837274E+01-1.25419370E+01 1.60371016E-01-1.35029003E-04 3
706 4.76044093E-08-2.93662303E-12 6.47393799E+04 8.13001841E+01 3.07355313E+04 4
707
708 ! DfH = 483.5 kJ/mol, Cp = 201.82 J/mol/K, S = 419.78 J/mol/K
709 A4- G3B3 H 9C 16O 0N 0G 300.000 3000.000 1000.000 1
710 5.85098139E+00 9.43231105E-02-5.74898152E-05 1.64858853E-08-1.80541509E-12 2
711 5.20668614E+04-1.02176394E+01-1.23671835E+01 1.57657515E-01-1.29243633E-04 3
712 4.28629673E-08-1.54491879E-12 5.58893936E+04 7.93140053E+01 2.99983238E+04 4
713
714
715
716 ! ** Thermodynamic properties taken from **
717 !
718 ! Lawrence Livermore n-Heptane Mechanism - ver 2c
719 !
720 ! "A Comprehensive Modeling Study of n-Heptane Oxidation"
721 ! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K.
722 ! Combustion and Flame 114:149-177 (1998).
723 !
724 ! UCRL-WEB-204236
725 ! Review and release date: May 19, 2004.
726 !
727
728 N-C7H16 000000N 0C 7H 16O 0G 300 5000 1000 1
729 5.14079241E+00 6.53078671E-02-2.94827624E-05 4.93726726E-09 0.00000000E+00 2
730 -2.72533890E+04 2.98195967E+00-1.26836187E+00 8.54355820E-02-5.25346786E-05 3
731 1.62945721E-08-2.02394925E-12-2.56586565E+04 3.53732912E+01 0.00000000E+00 4
732 N-C7H15 000000N 0C 7H 15O 0G 300 5000 1000 1
733 3.74721159E+00 6.49345162E-02-3.01341025E-05 5.17418142E-09 0.00000000E+00 2
734 -3.37018357E+03 1.42780413E+01-3.79155767E-02 7.56726570E-02-4.07473634E-05 3
735 9.32678943E-09-4.92360745E-13-2.35605303E+03 3.37321506E+01 0.00000000E+00 4
736 C7H15 000000N 0C 7H 15O 0G 300 5000 1000 1
737 3.74721159E+00 6.49345162E-02-3.01341025E-05 5.17418142E-09 0.00000000E+00 2
738 -3.37018357E+03 1.42780413E+01-3.79155767E-02 7.56726570E-02-4.07473634E-05 3
739 9.32678943E-09-4.92360745E-13-2.35605303E+03 3.37321506E+01 0.00000000E+00 4
740 C7H14 000000N 0C 7H 14O 0G 300 5000 1000 1
741 5.45858240E+00 5.86157625E-02-2.63089416E-05 4.38018732E-09 0.00000000E+00 2
742 -1.33463299E+04 2.52375995E+00-2.03026994E+00 8.26324377E-02-5.45514471E-05 3
743 1.87705822E-08-2.67571220E-12-1.15141029E+04 4.02316266E+01 0.00000000E+00 4
744 C7H13 000000N 0C 7H 13O 0G 300 5000 1000 1
745 5.78335940E+00 5.60947716E-02-2.54855372E-05 4.28951338E-09 0.00000000E+00 2
746 4.88852256E+03-3.59537289E-01-2.01707658E+00 8.08915559E-02-5.43383904E-05 3
747 1.88066108E-08-2.66059253E-12 6.81102828E+03 3.89797235E+01 0.00000000E+00 4
748
749 N-C5H11 000000N 0C 5H 11O 0G 300 5000 1000 1
750 4.88920629E+00 4.22834537E-02-1.85843100E-05 3.04124763E-09 0.00000000E+00 2
751 3.43475468E+03 3.43704878E+00-9.05255912E-01 6.10632852E-02-4.09491825E-05 3
752 1.46093470E-08-2.18859615E-12 4.83995303E+03 3.25574963E+01 0.00000000E+00 4
753 C5H10 000000N 0C 5H 10O 0G 300 5000 1000 1
754 3.98580522E+00 4.12429986E-02-1.84390497E-05 3.06155241E-09 0.00000000E+00 2
755 -5.70112071E+03 6.85332264E+00-1.06223481E+00 5.74218294E-02-3.74486890E-05 3
756 1.27364989E-08-1.79609789E-12-4.46546666E+03 3.22739790E+01 0.00000000E+00 4
757 C5H9 000000N 0C 5H 9O 0G 300 5000 1000 1
758 3.78447384E+00 3.92999515E-02-1.78010500E-05 2.98594285E-09 0.00000000E+00 2
759 1.12889042E+04 6.61027315E+00-1.38013950E+00 5.57608487E-02-3.70143928E-05 3
760 1.26883901E-08-1.78538835E-12 1.25589824E+04 3.26441304E+01 0.00000000E+00 4
761
762 C7H15O 000000N 0C 7H 15O 1G 300 5000 1000 1
763 7.08994686E+00 6.32468545E-02-2.84621689E-05 4.74318493E-09 0.00000000E+00 2
764 -1.96708300E+04-2.36654973E+00-4.59189934E-01 8.74464647E-02-5.69015135E-05 3
765 1.92195908E-08-2.68753465E-12-1.78233113E+04 3.56475170E+01 0.00000000E+00 4
766 C7H15O2 000000C 7H 15O 2 0G 300 3500 1000 1
767 9.89841175E+00 6.24384509E-02-2.75935765E-05 4.50200409E-09 0.00000000E+00 2
768 -2.38388710E+04-1.47702893E+01 3.55252917E-01 9.42381007E-02-6.66955106E-05 3
769 2.54795583E-08-4.13211105E-12-2.15795254E+04 3.29433435E+01 4
770 C7H14OOH 000000N 0C 7H 15O 2G 300 3500 1000 1
771 9.54031950E+00 6.46084540E-02-2.96758488E-05 5.01243246E-09 0.00000000E+00 2
772 -1.74883860E+04-1.04500638E+01 8.49786005E-01 9.25107196E-02-6.25359834E-05 3
773 2.17880390E-08-3.12720398E-12-1.53640679E+04 3.32997487E+01 4
774 OC7H13OOH 000000C 7H 14O 3 0G 300 3500 1000 1
775 1.33203201E+01 6.05344258E-02-2.79935416E-05 4.75489693E-09 0.00000000E+00 2
776 -5.38228654E+04-3.13441561E+01-1.45570671E+00 1.08772384E-01-8.59757426E-05 3
777 3.51095315E-08-5.83436499E-12-5.02602030E+04 4.28185431E+01 4
778 C7H15O4 000000C 7H 15O 4 0G 300 3500 1000 1
779 1.42983169E+01 6.47818453E-02-2.91260263E-05 4.80222288E-09 0.00000000E+00 2
780 -3.52075456E+04-3.17211685E+01 1.89718004E+00 1.06229796E-01-8.02770218E-05 3
781 3.23649093E-08-5.45850472E-12-3.22790229E+04 3.02474612E+01 4
782 C7H14O 000000C 7H 14O 1 0G 300 3500 1000 1
783 8.46981869E+00 5.96841930E-02-2.70199354E-05 4.51229286E-09 0.00000000E+00 2
784 -2.92188822E+04-1.37168565E+01-4.35014619E+00 1.01435718E-01-7.70541034E-05 3
785 3.06059134E-08-4.99101265E-12-2.61218264E+04 5.06557622E+01 4
786
787
788
789 ! ** Thermodynamic properties taken from **
790 !
791 ! Lawrence Livermore Iso-Octane Mechanism - ver 2e
792 !
793 ! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K.
794 ! "A Comprehensive Modeling Study of iso-Octane Oxidation"
795 ! Combustion and Flame 129:253-280 (2002).
796 !
797 ! UCRL-WEB-204236
798 ! Review and release date: May 19, 2004.
799 !
800
801 ! CAS# : 540-84-1
802 I-C8H18 000000N 0C 8H 18O 0G 300 5000 1000 1
803 8.11399812E+00 7.18938145E-02-3.25717545E-05 5.46436799E-09 0.00000000E+00 2
804 -3.29583815E+04-1.70885610E+01-4.20868893E+00 1.11440581E-01-7.91346582E-05 3
805 2.92406242E-08-4.43743191E-12-2.99446875E+04 4.49521701E+01 0.00000000E+00 4
806 C-C8H17 000000N 0C 8H 17O 0G 300 5000 1000 1
807 5.37958758E+00 7.27997671E-02-3.35089976E-05 5.69648672E-09 0.00000000E+00 2
808 -1.02203872E+04 1.09221142E+00-9.73159697E-02 8.92653724E-02-5.12873814E-05 3
809 1.37640528E-08-1.27788396E-12-8.81147302E+03 2.89791898E+01 0.00000000E+00 4
810 D-C8H17O 000000N 0C 8H 17O 1G 300 5000 1000 1
811 1.04791401E+01 6.91930393E-02-3.13856849E-05 5.27482162E-09 0.00000000E+00 2
812 -2.54260262E+04-2.47627639E+01-3.80491312E+00 1.15184609E-01-8.57614185E-05 3
813 3.31877927E-08-5.24475393E-12-2.19418053E+04 4.71111423E+01 0.00000000E+00 4
814 Y-C7H15 000000N 0C 7H 15O 0G 300 5000 1000 1
815 2.64218915E+00 6.61233015E-02-3.01694174E-05 5.07586154E-09 0.00000000E+00 2
816 -6.15969086E+03 1.76336954E+01 1.30897106E+00 6.96136442E-02-3.31150057E-05 3
817 5.82888256E-09 3.54427314E-14-5.78512513E+03 2.45658235E+01 0.00000000E+00 4
818 Y-C7H14 000000N 0C 7H 14O 0G 300 5000 1000 1
819 5.51949920E+00 5.83988213E-02-2.60086064E-05 4.29182035E-09 0.00000000E+00 2
820 -1.61420030E+04-7.15568220E-02-8.42232649E-01 7.89798297E-02-5.04574475E-05 3
821 1.68934048E-08-2.37201987E-12-1.45971538E+04 3.19096189E+01 0.00000000E+00 4
822 X-C7H13 000000N 0C 7H 13O 0G 300 5000 1000 1
823 4.05917970E+00 5.84267834E-02-2.65105662E-05 4.44249937E-09 0.00000000E+00 2
824 1.47082184E+02 6.64469546E+00-3.06783292E-01 7.20691145E-02-4.20233916E-05 3
825 1.20050088E-08-1.32605214E-12 1.23740449E+03 2.87284575E+01 0.00000000E+00 4
826
827
828
829 ! ** Thermodynamic properties taken from **
830 !
831 ! Lawrence Livermore n-Alkanes Mechanism - ver 2
832 !
833 ! "A Comprehensive Modeling Study of n-Heptane Oxidation"
834 ! Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K.
835 ! Combustion and Flame 114:149-177 (1998).
836 !
837 ! UCRL-WEB-204236
838 ! Review and release date: May 19, 2004.
839 !
840
841 N-C12H26 4/24/ 7 THERMC 12H 26 0 0G 300.000 5000.000 1391.000 1
842 3.85095037E+01 5.63550048E-02-1.91493200E-05 2.96024862E-09-1.71244150E-13 2
843 -5.48843465E+04-1.72670922E+02-2.62181594E+00 1.47237711E-01-9.43970271E-05 3
844 3.07441268E-08-4.03602230E-12-4.00654253E+04 5.00994626E+01 4
845 C12H25 4/24/ 7 THERMC 12H 25 0 0G 300.000 5000.000 1385.000 1
846 3.79688268E+01 5.38719464E-02-1.82171263E-05 2.80774503E-09-1.62108420E-13 2
847 -3.12144988E+04-1.65805933E+02-1.36787089E+00 1.37355348E-01-8.24076158E-05 3
848 2.36421562E-08-2.47435932E-12-1.67660539E+04 4.83521895E+01 4
849 C12H24 4/25/ 7 THERMC 12H 24 0 0G 300.000 5000.000 1391.000 91
850 3.74002111E+01 5.26230753E-02-1.78624319E-05 2.75949863E-09-1.59562499E-13 2
851 -3.89405962E+04-1.64892663E+02-2.96342681E+00 1.43992360E-01-9.61384015E-05 3
852 3.30174473E-08-4.62398190E-12-2.46345299E+04 5.29158870E+01 4
853 C12H23 7/ 4/ 7 THERMC 12H 23 0 0G 300.000 5000.000 1388.000 91
854 3.63070810E+01 5.08327824E-02-1.72129864E-05 2.65525499E-09-1.53390413E-13 2
855 -1.65178486E+04-1.55960986E+02-2.11314538E+00 1.34620184E-01-8.46497174E-05 3
856 2.63093386E-08-3.17345456E-12-2.62784580E+03 5.24144232E+01 4
857
858 N-C10H21 4/24/ 7 THERMC 10H 21 0 0G 300.000 5000.000 1390.000 1
859 3.15697160E+01 4.55818403E-02-1.54994965E-05 2.39710933E-09-1.38709559E-13 2
860 -2.15737832E+04-1.34708986E+02-1.31358348E+00 1.17972813E-01-7.51843079E-05 3
861 2.43331106E-08-3.17522852E-12-9.68967550E+03 4.35010452E+01 4
862 C10H20 4/25/ 7 THERMC 10H 20 0 0G 300.000 5000.000 1392.000 81
863 3.08753903E+01 4.39971526E-02-1.49425530E-05 2.30917678E-09-1.33551477E-13 2
864 -3.06937307E+04-1.32705172E+02-2.42901688E+00 1.19305598E-01-7.94489025E-05 3
865 2.72736596E-08-3.82718373E-12-1.88708365E+04 4.70571383E+01 4
866 C10H19 7/ 4/ 7 THERMC 10H 19 0 0G 300.000 5000.000 1386.000 81
867 2.98892971E+01 4.20436908E-02-1.42237363E-05 2.19296351E-09-1.26643025E-13 2
868 -8.32335647E+03-1.24393427E+02-1.60243104E+00 1.09940087E-01-6.78885221E-05 3
869 2.04840700E-08-2.35492648E-12 3.14213354E+03 4.66861857E+01 4
870
871 N-C9H19 4/24/ 7 THERMC 9H 19 0 0G 300.000 5000.000 1390.000 1
872 2.83097514E+01 4.12657344E-02-1.40383289E-05 2.17174871E-09-1.25692307E-13 2
873 -1.74516030E+04-1.18629543E+02-1.04387292E+00 1.05617283E-01-6.68199971E-05 3
874 2.14486166E-08-2.77404275E-12-6.80818512E+03 4.05602534E+01 4
875 C9H18 4/25/ 7 THERMC 9H 18 0 0G 300.000 5000.000 1392.000 71
876 2.76142176E+01 3.96825287E-02-1.34819446E-05 2.08390452E-09-1.20539294E-13 2
877 -2.65709061E+04-1.16618623E+02-2.16108263E+00 1.06958297E-01-7.10973244E-05 3
878 2.43971077E-08-3.42771547E-12-1.59890847E+04 4.41245128E+01 4
879 C9H17 7/ 4/ 7 THERMC 9H 17 0 0G 300.000 5000.000 1385.000 71
880 2.66222805E+01 3.77365707E-02-1.27660945E-05 1.96817987E-09-1.13659911E-13 2
881 -4.19756484E+03-1.08272637E+02-1.33553112E+00 9.76006888E-02-5.95533898E-05 3
882 1.76195310E-08-1.95825389E-12 6.02396539E+03 4.37577277E+01 4
883
884 N-C8H17 4/24/ 7 THERMC 8H 17 0 0G 300.000 5000.000 1390.000 1
885 2.50510356E+01 3.69480162E-02-1.25765264E-05 1.94628409E-09-1.12668898E-13 2
886 -1.33300535E+04-1.02557384E+02-7.72759438E-01 9.32549705E-02-5.84447245E-05 3
887 1.85570214E-08-2.37127483E-12-3.92689511E+03 3.76130631E+01 4
888 C8H16 4/25/ 7 THERMC 8H 16 0 0G 300.000 5000.000 1392.000 61
889 2.43540125E+01 3.53666462E-02-1.20208388E-05 1.85855053E-09-1.07522262E-13 2
890 -2.24485674E+04-1.00537716E+02-1.89226915E+00 9.46066357E-02-6.27385521E-05 3
891 2.15158309E-08-3.02718683E-12-1.31074559E+04 4.11878981E+01 4
892 C8H15 7/ 4/ 7 THERMC 8H 15 0 0G 300.000 5000.000 1385.000 61
893 2.33542716E+01 3.34308759E-02-1.13090513E-05 1.74349916E-09-1.00683122E-13 2
894 -7.12870223E+01-9.21460550E+01-1.06767837E+00 8.52582925E-02-5.12151748E-05 3
895 1.47537449E-08-1.56139848E-12 8.90562157E+03 4.08246085E+01 4
896
897 N-C6H14 3/15/96 THERMC 6H 14 0 0G 300.000 5000.000 1390.000 51
898 1.89634117E+01 3.04480204E-02-1.03794829E-05 1.60775457E-09-9.31269728E-14 2
899 -3.01628739E+04-7.62839355E+01-9.69606184E-01 7.29085608E-02-4.38853919E-05 3
900 1.32312807E-08-1.58437423E-12-2.27803862E+04 3.23069798E+01 4
901 N-C6H13 3/15/96 THERMC 6H 13 0 0G 300.000 5000.000 1380.000 51
902 1.83687363E+01 2.80268110E-02-9.47032396E-06 1.45888527E-09-8.42002461E-14 2
903 -6.46093974E+03-6.90934018E+01 2.29560149E-01 6.33327323E-02-3.24135431E-05 3
904 6.46387687E-09-9.61420427E-14 5.25639156E+02 3.08006138E+01 4
905 C6H13 3/15/96 THERMC 6H 13 0 0G 300.000 5000.000 1380.000 51
906 1.83687363E+01 2.80268110E-02-9.47032396E-06 1.45888527E-09-8.42002461E-14 2
907 -6.46093974E+03-6.90934018E+01 2.29560149E-01 6.33327323E-02-3.24135431E-05 3
908 6.46387687E-09-9.61420427E-14 5.25639156E+02 3.08006138E+01 4
909 C6H12 2/14/95 C 6H 12 0 0G 300.000 5000.000 1390.000 41
910 1.73616148E+01 2.71634902E-02-9.25249439E-06 1.43247725E-09-8.29472521E-14 2
911 -1.55509547E+04-6.61857343E+01-8.37810520E-01 6.64334712E-02-4.08801772E-05 3
912 1.27558015E-08-1.60665165E-12-8.86347329E+03 3.27785200E+01 4
913 C6H11 2/14/95 C 6H 11 0 0G 300.000 5000.000 1388.000 41
914 1.73781063E+01 2.52715626E-02-8.74710351E-06 1.36884407E-09-7.98569285E-14 2
915 1.33730775E+03-6.77269441E+01-1.78981302E+00 6.71660911E-02-4.34180588E-05 3
916 1.43931014E-08-1.96953043E-12 8.35230470E+03 3.63570478E+01 4
917
918 C6H10 4/28/ 4 THERMC 6H 10 0 0G 300.000 5000.000 1395.000 31
919 1.67186191E+01 2.30179407E-02-7.81866308E-06 1.20831815E-09-6.98826125E-14 2
920 1.74306625E+03-6.19565928E+01-1.80013527E+00 6.71111879E-02-4.84054490E-05 3
921 1.84055726E-08-2.89367813E-12 8.10249521E+03 3.72242052E+01 4
922 C6H9 4/25/ 4 THERMC 6H 9 0 0G 300.000 5000.000 1391.000 31
923 1.65677900E+01 2.12197886E-02-7.33428654E-06 1.14673613E-09-6.68605068E-14 2
924 1.86533518E+04-6.19262852E+01-1.78372708E+00 6.39458357E-02-4.57501801E-05 3
925 1.70813211E-08-2.64091842E-12 2.50769189E+04 3.67447003E+01 4
926
927 C12H25O 4/25/ 7 THERMC 12H 25O 1 0G 300.000 5000.000 1390.000 91
928 3.99249371E+01 5.57920289E-02-1.91825516E-05 2.98850606E-09-1.73803939E-13 2
929 -4.72455191E+04-1.75397489E+02-1.27096470E+00 1.46874543E-01-9.55240174E-05 3
930 3.20177188E-08-4.42534407E-12-3.23115525E+04 4.78652888E+01 4
931 C12H25O2 6/25/ 7 THERMC 12H 25O 2 0G 300.000 5000.000 1389.000 91
932 4.12070751E+01 5.69826386E-02-1.96259133E-05 3.06096125E-09-1.78149456E-13 2
933 -4.96208699E+04-1.78214197E+02 1.58304260E+00 1.42768096E-01-8.97641809E-05 3
934 2.90200208E-08-3.87985556E-12-3.50130986E+04 3.72784659E+01 4
935 C12H24OOH 6/25/ 7 THERMC 12H 25O 2 0G 300.000 5000.000 1389.000 91
936 4.27762208E+01 5.47963951E-02-1.86935922E-05 2.89771159E-09-1.67952970E-13 2
937 -4.35800982E+04-1.84040679E+02 1.42078475E+00 1.44039473E-01-8.95663728E-05 3
938 2.73266131E-08-3.21225523E-12-2.85025839E+04 4.06420206E+01 4
939 C12H25O4 7/6/7THERMC 12H 25O 4 0G 300.000 5000.000 1388.000 91
940 4.87897452E+01 5.52855994E-02-1.91572543E-05 3.00051469E-09-1.75161440E-13 2
941 -6.50166309E+04-2.14208496E+02 3.14841764E+00 1.53204599E-01-9.64230273E-05 3
942 2.94570879E-08-3.45152229E-12-4.82915577E+04 3.40092586E+01 4
943 C12H24O3 6/28/ 7 C 12H 24O 3 0G 300.000 5000.000 1394.000 91
944 4.55898728E+01 5.31250908E-02-1.82691611E-05 2.84676741E-09-1.65589525E-13 2
945 -7.80336986E+04-2.00571761E+02-3.25554994E-01 1.61211360E-01-1.16344903E-04 3
946 4.37404170E-08-6.77235945E-12-6.21377088E+04 4.57845957E+01 4
947 C12H24O 6/27/ 7 THERMC 12H 24O 1 0G 300.000 5000.000 1395.000 91
948 4.04607075E+01 5.37349188E-02-1.84947509E-05 2.88345059E-09-1.67781317E-13 2
949 -5.60448221E+04-1.82037718E+02-5.15650839E+00 1.60827187E-01-1.15426441E-04 3
950 4.32183852E-08-6.67483843E-12-4.02093059E+04 6.28440247E+01 4
951
952 C8H17O2 6/26/ 7 THERMC 8H 17O 2 0G 300.000 5000.000 1388.000 91
953 2.88539796E+01 3.87250890E-02-1.33542732E-05 2.08457254E-09-1.21395954E-13 2
954 -3.33660857E+04-1.17725200E+02 2.31555413E+00 9.46696742E-02-5.71280014E-05 3
955 1.72280162E-08-2.08138332E-12-2.34350483E+04 2.71322464E+01 4
956 C8H16OOH 6/26/ 7 THERMC 8H 17O 2 0G 300.000 5000.000 1386.000 91
957 3.01516942E+01 3.67482122E-02-1.24906804E-05 1.93177283E-09-1.11799171E-13 2
958 -2.72092925E+04-1.21960256E+02 2.27328019E+00 9.54480428E-02-5.68558246E-05 3
959 1.58213809E-08-1.53046111E-12-1.69395627E+04 2.99535633E+01 4
960 C8H17O4 7/6/7THERMC 8H 17O 4 0G 300.000 5000.000 1388.000 91
961 3.59167660E+01 3.73517271E-02-1.29696842E-05 2.03425618E-09-1.18872912E-13 2
962 -4.84712569E+04-1.50538250E+02 3.70943296E+00 1.06532813E-01-6.74885336E-05 3
963 2.05932783E-08-2.38483543E-12-3.66985222E+04 2.45549083E+01 4
964 C8H16O 6/27/ 7 C 8H 16O 1 0G 300.000 5000.000 1396.000 61
965 2.69194750E+01 3.64715497E-02-1.25621541E-05 1.95953108E-09-1.14063115E-13 2
966 -4.03678092E+04-1.16350513E+02-5.50853620E+00 1.13385440E-01-8.29188825E-05 3
967 3.15205162E-08-4.92028745E-12-2.92118082E+04 5.74129811E+01 4
968 C8H16O3 6/28/ 7 C 8H 16O 3 0G 300.000 5000.000 1395.000 91
969 3.29156373E+01 3.51547897E-02-1.20988802E-05 1.88636243E-09-1.09770918E-13 2
970 -6.16395715E+04-1.38208100E+02 4.02157642E-01 1.13203621E-01-8.45311281E-05 3
971 3.28035992E-08-5.21694930E-12-5.05565676E+04 3.56681599E+01 4
972
973 C6H13O 4/ 7/97 THERMC 6H 13O 1 0G 300.000 5000.000 1391.000 51
974 2.04847348E+01 2.93216823E-02-1.00270389E-05 1.55645319E-09-9.02886762E-14 2
975 -2.24313312E+04-7.93220600E+01-2.75164321E-01 7.54319868E-02-4.89209083E-05 3
976 1.64641255E-08-2.29328813E-12-1.49282944E+04 3.31091672E+01 4
977
978
979
980 ! ** Thermodynamic properties taken from **
981 !
982 ! "Chemical mechanism for high temperature combustion of engine relevant fuels
983 ! with emphasis on soot precursors"
984 ! G. Blanquart, P. Pepiot-Desjardins, and H. Pitsch
985 ! Comb. Flame - Volume 156, Issue 3, March 2009, Pages 588-607
986 !
987
988 ! Enthalpy of formation taken from experiments
989 ! ============================================
990
991 ! CAS# : 497-20-1
992 ! DfH = 224.26 kJ/mol, Cp = 91.62 J/mol/K, S = 294.44 J/mol/K
993 C5H4CH2 FULVENE G3B3 H 6C 6O 0N 0G 300.000 3000.000 1000.000 1
994 2.78194214E+00 4.06322016E-02-2.35029327E-05 6.51056017E-09-6.96809087E-13 2
995 2.43155607E+04 7.84215958E+00-5.34007612E+00 7.17283827E-02-6.45824457E-05 3
996 2.78691157E-08-3.95001455E-12 2.58936616E+04 4.70844323E+01 1.58884208E+04 4
997 ! CAS# : 106-51-4
998 ! DfH = -115.90 kJ/mol, Cp = 109.67 J/mol/K, S = 324.95 J/mol/K
999 OC6H4O p-quinone G3B3 H 4C 6O 2N 0G 300.000 3000.000 1000.000 1
1000 5.70290193E+00 3.85045001E-02-2.28744718E-05 6.43291874E-09-6.94257842E-13 2
1001 -1.40768967E+04-3.71424836E+00-2.04371804E+00 6.60964467E-02-5.67977439E-05 3
1002 2.24901031E-08-2.67349671E-12-1.24369410E+04 3.43096110E+01 1.95947633E+04 4
1003 ! CAS# : 108-88-3
1004 ! DfH = 50.00 kJ/mol, Cp = 105.42 J/mol/K, S = 321.87 J/mol/K
1005 A1CH3 G3B3 H 8C 7O 0N 0G 300.000 3000.000 1000.000 1
1006 -1.01117220E+00 5.85301912E-02-3.47595069E-05 9.82180993E-09-1.06680870E-12 2
1007 3.99363395E+03 2.83610783E+01-4.54072038E+00 6.85427145E-02-3.57113024E-05 3
1008 -4.19397642E-09 7.41779795E-12 4.64121087E+03 4.57564849E+01 1.82495532E+04 4
1009 ! CAS# : 2154-56-5
1010 ! DfH = 207.00 kJ/mol, Cp = 108.44 J/mol/K, S = 316.61 J/mol/K
1011 A1CH2 G3B3 H 7C 7O 0N 0G 300.000 3000.000 1000.000 1
1012 3.30049696E+00 4.80055340E-02-2.78443022E-05 7.72371356E-09-8.27154136E-13 2
1013 2.17498572E+04 5.42371919E+00-6.07053038E+00 8.35201507E-02-7.41700083E-05 3
1014 3.13153847E-08-4.23670868E-12 2.35894712E+04 5.07932172E+01 1.79065647E+04 4
1015 ! CAS# : 100-52-7
1016 ! DfH = -37.20 kJ/mol, Cp = 112.08 J/mol/K, S = 335.94 J/mol/K
1017 A1CHO G3B3 H 6C 7O 1N 0G 300.000 3000.000 1000.000 1
1018 1.87355756E+00 5.26231551E-02-3.17644962E-05 9.06403069E-09-9.90306123E-13 2
1019 -7.23603865E+03 1.49787009E+01-3.47171048E+00 6.92891889E-02-4.32603509E-05 3
1020 3.43871096E-09 4.81010261E-12-6.14558774E+03 4.14094024E+01 1.95577369E+04 4
1021
1022 ! Enthalpy of formation from published articles
1023 ! =============================================
1024
1025 ! Xu, Wang et al - 6th Internat Conf Chem Kinet NIST 2005
1026 ! CAS# : 462-80-6
1027 ! DfH = 446.01 kJ/mol, Cp = 81.15 J/mol/K, S = 284.44 J/mol/K
1028 O-C6H4 G3B3 H 4C 6O 0N 0G 300.000 3000.000 1000.000 1
1029 2.98618725E+00 3.37637843E-02-2.00238391E-05 5.63853682E-09-6.10004145E-13 2
1030 5.12231321E+04 7.44533121E+00-3.46229657E+00 5.74016575E-02-4.92984369E-05 3
1031 1.90680483E-08-1.95430709E-12 5.25223614E+04 3.88488771E+01 1.45557273E+04 4
1032
1033 ! Enthalpy from Roux, Temprado, Chickos, Nagano - JPCRD 2008
1034 ! CAS# : 95-13-6
1035 ! DfH = 161.20 kJ/mol, Cp = 125.19 J/mol/K, S = 336.40 J/mol/K
1036 C9H8 Indene G3B3 H 8C 9O 0N 0G 300.000 4000.000 1000.000 1
1037 1.32672546E+01 3.77350694E-02-1.69114895E-05 3.54398337E-09-2.83812556E-13 2
1038 1.22543620E+04-4.94704875E+01-1.17487420E+01 1.25095830E-01-1.45097369E-04 3
1039 9.78974470E-08-2.87961608E-11 1.84327086E+04 7.57430065E+01 1.99011852E+04 4
1040
1041 ! Enthalpy of formation evaluated from isodesmic reactions
1042 ! ========================================================
1043
1044 ! CAS# : 26397-37-5
1045 ! DfH = 122.42 kJ/mol, Cp = 116.99 J/mol/K, S = 359.90 J/mol/K
1046 A1CH2O G3B3 H 7C 7O 1N 0G 300.000 3000.000 1000.000 1
1047 2.07930551E+00 5.52718914E-02-3.31303125E-05 9.40679473E-09-1.02414852E-12 2
1048 1.17599254E+04 1.58657771E+01-4.75332952E+00 7.85832217E-02-5.57118748E-05 3
1049 1.19664685E-08 2.51904475E-12 1.31155256E+04 4.93043758E+01 2.01412549E+04 4
1050 ! CAS# : 71551-80-9
1051 ! DfH = 280.65 kJ/mol, Cp = 123.55 J/mol/K, S = 333.39 J/mol/K
1052 C9H7 Indenyl G3B3 H 7C 9O 0N 0G 300.000 4000.000 1000.000 1
1053 1.40925252E+01 3.36504564E-02-1.50730940E-05 3.15831565E-09-2.52938691E-13 2
1054 2.65973353E+04-5.32839911E+01-1.19141936E+01 1.27380531E-01-1.55486600E-04 3
1055 1.06821981E-07-3.12264529E-11 3.28223057E+04 7.60295607E+01 1.95331441E+04 4
1056 ! CAS# :
1057 ! DfH = 66.49 kJ/mol, Cp = 131.93 J/mol/K, S = 352.14 J/mol/K
1058 C9H6O Indenone G3B3 H 6C 9O 1N 0G 300.000 4000.000 1000.000 1
1059 1.52421074E+01 3.28483103E-02-1.48451611E-05 3.13037354E-09-2.51864673E-13 2
1060 5.11757751E+02-5.73773011E+01-9.79956537E+00 1.21481525E-01-1.46437364E-04 3
1061 1.00581826E-07-2.97026562E-11 6.62818594E+03 6.76462131E+01 2.15595389E+04 4
1062 ! CAS# : ???
1063 ! DfH = 218.04 kJ/mol, Cp = 167.93 J/mol/K, S = 419.98 J/mol/K
1064 A2CH2O G3B3 H 9C 11O 1N 0G 300.000 3000.000 1000.000 1
1065 3.88859655E+00 7.80883481E-02-4.70476187E-05 1.33962476E-08-1.46069161E-12 2
1066 2.16424127E+04 6.09699174E+00-7.78907165E+00 1.18258386E-01-8.92609860E-05 3
1067 2.40235423E-08 1.63301166E-12 2.40306202E+04 6.33842546E+01 2.69580322E+04 4
1068 ! CAS# : 66-77-3
1069 ! DfH = 34.20 kJ/mol, Cp = 166.41 J/mol/K, S = 387.78 J/mol/K
1070 A2CHO G3B3 H 8C 11O 1N 0G 300.000 3000.000 1000.000 1
1071 -5.55792190E-01 8.73748443E-02-5.61818352E-05 1.67233286E-08-1.88092851E-12 2
1072 1.03455228E+03 2.63086898E+01-4.87929110E+00 9.83093630E-02-4.54845339E-05 3
1073 -2.01808344E-08 1.77149134E-11 1.63189711E+03 4.72936201E+01 2.64242757E+04 4
1074
1075
1076
1077 ! ** Thermodynamic properties taken from **
1078 !
1079 ! "A consistent chemical mechanism for oxidation of substituted aromatic species"
1080 ! K. Narayanaswamy, G. Blanquart, H. Pitsch
1081 ! Comb. Flame - Volume 157, Issue 10, October 2010, Pages 1879-1898
1082 !
1083
1084 ! Enthalpy of formation from experiments
1085 ! ======================================
1086
1087 ! CAS# : 108-95-2
1088 ! DfH = -96.36 kJ/mol, Cp = 104.72 J/mol/K, S = 313.81 J/mol/K
1089 A1OH G3B3 H 6C 6O 1N 0G 300.000 3000.000 1000.000 1
1090 9.33151850E-01 5.06597504E-02-3.17618838E-05 9.37558892E-09-1.05294081E-12 2
1091 -1.37575260E+04 1.87340783E+01-3.56571190E+00 6.60135435E-02-3.92957818E-05 3
1092 -3.62253930E-09 8.62415610E-12-1.31101467E+04 4.01377192E+01 1.74233811E+04 4
1093
1094 ! Enthalpy of formation from published articles
1095 ! =============================================
1096
1097 ! Sebbar, Bockhorn, Bozzelli IJCK 2007
1098 ! CAS# : 2122-46-5
1099 ! DfH = 53.98 kJ/mol, Cp = 97.77 J/mol/K, S = 311.94 J/mol/K
1100 A1O G3B3 H 5C 6O 1N 0G 300.000 3000.000 1000.000 1
1101 3.39256520E+00 4.17379690E-02-2.49836783E-05 7.08827005E-09-7.71343006E-13 2
1102 3.60336039E+03 6.16401148E+00-4.51502441E+00 7.03951529E-02-5.92556211E-05 3
1103 2.12909623E-08-1.45168676E-12 5.19173466E+03 4.47023480E+01 1.68535564E+04 4
1104
1105 ! Enthalpy of formation evaluated from isodesmic reactions
1106 ! ========================================================
1107
1108 ! CAS# : 2396-02-3
1109 ! DfH = 306.55 kJ/mol, Cp = 103.82 J/mol/K, S = 340.28 J/mol/K
1110 ! All isomers lumped into m-methyl-phenyl (degeneracy=2.5)
1111 A1CH3* G3B3 H 7C 7O 0N 0G 300.000 3000.000 1000.000 1
1112 5.19780822E-01 5.26219754E-02-3.12983433E-05 8.84817377E-09-9.61252202E-13 2
1113 3.45681510E+04 2.33397406E+01-3.91657299E+00 6.65870094E-02-3.99725038E-05 3
1114 2.04680797E-09 4.98559390E-12 3.54243469E+04 4.51374437E+01 1.82014718E+04 4
1115 ! CAS# :
1116 ! DfH = 19.06 kJ/mol, Cp = 120.95 J/mol/K, S = 361.48 J/mol/K
1117 ! All isomers lumped into m-methyl-phenoxy (degeneracy=2.5)
1118 OA1CH3 G3B3 H 7C 7O 1N 0G 300.000 3000.000 1000.000 1
1119 4.14521668E+00 5.02784126E-02-2.90785098E-05 8.02843592E-09-8.55794251E-13 2
1120 -1.22524065E+03 5.33490308E+00-3.88641950E+00 7.84259616E-02-6.20806903E-05 3
1121 2.17166947E-08-1.65778530E-12 4.71681386E+02 4.48067664E+01 2.12767448E+04 4
1122 ! CAS# : 108-39-4 or 106-44-5 or 95-48-7
1123 ! DfH = -130.84 kJ/mol, Cp = 126.57 J/mol/K, S = 369.31 J/mol/K
1124 ! All isomers lumped into m-methyl-phenol (degeneracy=2.5)
1125 HOA1CH3 G3B3 H 8C 7O 1N 0G 300.000 3000.000 1000.000 1
1126 -6.71722270E-02 6.31866960E-02-3.90767950E-05 1.14166541E-08-1.27265055E-12 2
1127 -1.78554350E+04 2.72088941E+01-2.49882920E+00 6.91527256E-02-2.88085659E-05 3
1128 -1.72912650E-08 1.36326668E-11-1.76336196E+04 3.87490183E+01 2.13123443E+04 4
1129 ! CAS# : 108-38-3
1130 ! DfH = 17.18 kJ/mol, Cp = 127.33 J/mol/K, S = 366.41 J/mol/K
1131 ! All isomers lumped into m-xylene (degeneracy=2.5)
1132 A1CH3CH3 G3B3 H 10C 8O 0N 0G 300.000 3000.000 1000.000 1
1133 -1.95577967E+00 7.09552723E-02-4.19975432E-05 1.18372259E-08-1.28339716E-12 2
1134 -6.91883225E+01 3.59161008E+01-3.46066830E+00 7.17789316E-02-2.55611032E-05 3
1135 -1.74870775E-08 1.22856956E-11 1.62314629E+02 4.36521185E+01 2.21996114E+04 4
1136 ! CAS# : 2348-47-2
1137 ! DfH = 173.79 kJ/mol, Cp = 130.21 J/mol/K, S = 366.65 J/mol/K
1138 ! All isomers lumped into m-xylyl radical (degeneracy=2.5)
1139 A1CH3CH2 G3B3 H 9C 8O 0N 0G 300.000 3000.000 1000.000 1
1140 2.36833258E+00 6.03935028E-02-3.50507105E-05 9.72810282E-09-1.04236133E-12 2
1141 1.76344521E+04 1.35706841E+01-5.06171538E+00 8.70708264E-02-6.45749806E-05 3
1142 1.84648642E-08 4.97871788E-13 1.90750247E+04 4.96831365E+01 2.18112743E+04 4
1143 ! CAS# : 620-23-5
1144 ! DfH = -70.83 kJ/mol, Cp = 134.19 J/mol/K, S = 383.80 J/mol/K
1145 ! All isomers lumped into m-tolualdehyde (degeneracy=2.5)
1146 A1CH3CHO G3B3 H 8C 8O 1N 0G 300.000 3000.000 1000.000 1
1147 9.22059379E-01 6.50623128E-02-3.90202529E-05 1.10866861E-08-1.20786311E-12 2
1148 -1.13895901E+04 2.29799582E+01-2.28640538E+00 7.20780836E-02-3.23578774E-05 3
1149 -1.04515180E-08 9.86065956E-12-1.07389561E+04 3.92085598E+01 2.36568246E+04 4
1150 ! CAS# : ???
1151 ! DfH = 88.32 kJ/mol, Cp = 137.09 J/mol/K, S = 378.43 J/mol/K
1152 ! All isomers lumped into m-tolualdehyde radical (degeneracy=2.5)
1153 A1CHOCH2 G3B3 H 7C 8O 1N 0G 300.000 3000.000 1000.000 1
1154 5.25955102E+00 5.44879576E-02-3.20685601E-05 8.97677768E-09-9.66803716E-13 2
1155 6.61511721E+03-1.14571359E-01-3.91654934E+00 8.75542631E-02-7.17106548E-05 3
1156 2.57664520E-08-2.00458849E-12 8.48223476E+03 4.46893143E+01 2.32786611E+04 4
1157 ! CAS# : 626-19-7
1158 ! DfH = -153.34 kJ/mol, Cp = 141.61 J/mol/K, S = 391.23 J/mol/K
1159 ! All isomers lumped into m-phthalaldehyde (degeneracy=2.5)
1160 A1CHOCHO G3B3 H 6C 8O 2N 0G 300.000 3000.000 1000.000 1
1161 3.92023646E+00 5.90009596E-02-3.59224864E-05 1.02976725E-08-1.12780488E-12 2
1162 -2.20802686E+04 8.20067367E+00-1.05921174E+00 7.25550600E-02-3.97445378E-05 3
1163 -2.80273311E-09 7.21999995E-12-2.09983131E+04 3.32342592E+01 2.53321655E+04 4
1164 ! CAS# : 90-12-0
1165 ! DfH = 118.40 kJ/mol, Cp = 160.90 J/mol/K, S = 376.27 J/mol/K
1166 A2CH3 G3B3 H 10C 11O 0N 0G 300.000 3000.000 1000.000 1
1167 1.43553166E+00 8.12453307E-02-4.85900900E-05 1.37795894E-08-1.49924613E-12 2
1168 1.04031044E+04 1.42736010E+01-7.20788596E+00 1.09244669E-01-7.11311046E-05 3
1169 9.43727348E-09 6.02816350E-12 1.21406213E+04 5.68169697E+01 2.53832497E+04 4
1170 ! CAS# : 7419-60-5
1171 ! DfH = 285.07 kJ/mol, Cp = 158.73 J/mol/K, S = 379.02 J/mol/K
1172 A2CH2 G3B3 H 9C 11O 0N 0G 300.000 3000.000 1000.000 1
1173 4.97463689E+00 7.11469171E-02-4.20246831E-05 1.18025539E-08-1.27461838E-12 2
1174 2.96267836E+04-3.38251552E+00-9.33279584E+00 1.23840886E-01-1.08233582E-04 3
1175 4.33681755E-08-5.01787746E-12 3.25141112E+04 6.62741498E+01 2.47040840E+04 4
1176
1177
1178
1179 ! ** Thermodynamic properties taken from **
1180 !
1181 ! Optimized geometries with B3LYP/6-311++G**
1182 ! Internal decgrees of rotation treated as in JPCA 2007
1183 !
1184 ! Guillaume Blanquart
1185 !
1186
1187 ! Enthalpy of formation from published articles
1188 ! =============================================
1189
1190 ! Energies from Goldsmith et al. 2012
1191 ! Hindered rotor at MP2/cc-pVDZ
1192
1193 ! CAS# : 106-99-0
1194 ! DfH = 111.00 kJ/mol, Cp = 80.75 J/mol/K, S = 278.60 J/mol/K
1195 C4H6 G3B3 H 6C 4O 0N 0G 300.000 3000.000 1000.000 1
1196 -8.80545343E+00 5.98262066E-02-4.17885172E-05 1.32852309E-08-1.57015533E-12 2
1197 1.48426463E+04 7.01068779E+01 4.08577320E+00 4.00205316E-03 7.89565981E-05 3
1198 -1.12297446E-07 4.62003329E-11 1.14566962E+04 6.42730507E+00 1.52050043E+04 4
1199
1200 ! Robinson & Lindstedt 2011
1201
1202 ! Entropy for C5H5 from Roy, Braun-Unkhoff, Frank, Just 2001
1203 ! C5H6 & C5H5 thermoprops consistent with equil constant by Roy et al.
1204
1205 ! CAS# : 2143-53-5
1206 ! DfH = 257.80 kJ/mol, Cp = 75.59 J/mol/K, S = 265.71 J/mol/K
1207 C5H5 G3B3 H 5C 5O 0N 0G 300.000 3000.000 1000.000 1
1208 2.96400375E+00 3.17185071E-02-1.82905344E-05 5.06172445E-09-5.41767124E-13 2
1209 2.86626414E+04 5.82927242E+00-4.90000980E+00 6.27224189E-02-6.13475206E-05 3
1210 2.96200157E-08-5.18297036E-12 3.01656957E+04 4.36507385E+01 1.32715493E+04 4
1211 ! CAS# : 542-92-7
1212 ! DfH = 136.39 kJ/mol, Cp = 76.59 J/mol/K, S = 274.82 J/mol/K
1213 C5H6 G3B3 H 6C 5O 0N 0G 300.000 3000.000 1000.000 1
1214 2.30537463E-01 4.09571826E-02-2.41588958E-05 6.79763480E-09-7.36374420E-13 2
1215 1.46290749E+04 2.02548946E+01-5.13691194E+00 6.06953453E-02-4.60552837E-05 3
1216 1.28457201E-08 7.41214849E-13 1.56186997E+04 4.61565271E+01 1.36969782E+04 4
1217
1218 ! CAS# : 136936-20-4
1219 ! DfH = 210.04 kJ/mol, Cp = 89.32 J/mol/K, S = 310.98 J/mol/K
1220 C5H5O G3B3 H 5C 5O 1N 0G 300.000 3000.000 1000.000 1
1221 3.05674946E+00 3.78511794E-02-2.25908704E-05 6.40379563E-09-6.96927190E-13 2
1222 2.26776499E+04 9.14306677E+00-4.16115645E+00 6.47939316E-02-5.58562224E-05 3
1223 2.09778669E-08-1.73049265E-12 2.40758257E+04 4.40928859E+01 1.62746241E+04 4
1224 ! CAS# : 3177-38-3
1225 ! DfH = 53.34 kJ/mol, Cp = 84.18 J/mol/K, S = 291.26 J/mol/K
1226 C5H4O G3B3 H 4C 5O 1N 0G 300.000 3000.000 1000.000 1
1227 4.25307054E+00 3.13648469E-02-1.82870740E-05 5.08430123E-09-5.44871337E-13 2
1228 3.64797592E+03 1.54731923E+00-3.64388800E+00 6.14323512E-02-5.92127509E-05 3
1229 2.83209762E-08-5.02641517E-12 5.24021462E+03 3.98677380E+01 1.52082207E+04 4
1230
1231 ! Enthalpy of formation computed with G3MP2B3
1232 ! ===========================================
1233
1234 ! CAS# : ??
1235 ! DfH = 195.79 kJ/mol, Cp = 79.88 J/mol/K, S = 297.48 J/mol/K
1236 C4H2O G3B3 H 2C 4O 1N 0G 300.000 3000.000 1000.000 1
1237 8.86174171E+00 9.95809378E-03-4.04590788E-06 7.30855154E-10-4.54109593E-14 2
1238 2.01643635E+04-1.82941064E+01 1.13180658E+00 4.25725866E-02-5.96090833E-05 3
1239 4.49334681E-08-1.35694061E-11 2.17622565E+04 1.89162832E+01 1.59324339E+04 4
1240
1241 ! Enthalpy of formation evaluated from isodesmic reactions
1242 ! ========================================================
1243
1244 ! CAS# : 53561-65-2
1245 ! DfH = 810.40 kJ/mol, Cp = 64.54 J/mol/K, S = 265.22 J/mol/K
1246 C4H G3B3 H 1C 4O 0N 0G 300.000 3000.000 1000.000 1
1247 7.44934320E+00 5.23223541E-03-1.96378446E-06 3.00800587E-10-1.16291758E-14 2
1248 9.38964332E+04-1.24963400E+01 3.24025870E+00 2.26901103E-02-3.18141591E-05 3
1249 2.44642632E-08-7.57350752E-12 9.47982151E+04 7.88228015E+00 1.42647086E+04 4

  ViewVC Help
Powered by ViewVC 1.1.5