Selected ATcT [1, 2] enthalpy of formation based on version 1.122r of the Thermochemical Network [3] This version of ATcT results was generated from an expansion of version 1.122q [4, 5] to include a non-rigid rotor anharmonic oscillator (NRRAO) partition function for hydroxymethyl [6], as well as data on 42 additional species, some of which are related to soot formation mechanisms.
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Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative Molecular Mass |
ATcT ID |
Benzoic acid | C6H5C(O)OH (g) | | -274.39 | -294.19 | ± 0.20 | kJ/mol | 122.1213 ± 0.0056 | 65-85-0*0 |
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Representative Geometry of C6H5C(O)OH (g) |
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spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of C6H5C(O)OH (g)The 9 contributors listed below account for 64.6% of the provenance of ΔfH° of C6H5C(O)OH (g).
Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.
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Contribution (%) | TN ID | Reaction | Measured Quantity | Reference | 21.8 | 6733.5 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(353.15 K) = 89.45 ± 0.10 kJ/mol | de Kruif 1982, Kiyobayashi 2001, note unc2 | 8.5 | 1795.7 | C (graphite) + O2 (g) → CO2 (g)  | ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/mol | Hawtin 1966, note CO2e | 6.1 | 6732.9 | C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)  | ΔrH°(298.15 K) = -3227.21 ± 0.27 kJ/mol | Challoner 1955 | 6.1 | 6732.1 | C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)  | ΔrH°(298.15 K) = -3226.86 ± 0.27 kJ/mol | Prosen 1944 | 5.8 | 120.2 | 1/2 O2 (g) + H2 (g) → H2O (cr,l)  | ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/mol | Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930 | 4.9 | 6732.10 | C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)  | ΔrH°(298.15 K) = -3227.26 ± 0.30 kJ/mol | Coops 1956 | 4.3 | 6732.4 | C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)  | ΔrH°(298.15 K) = -3226.89 ± 0.32 kJ/mol | Jessup 1946, Jessup 1942, Jessup 1934 | 3.4 | 1795.4 | C (graphite) + O2 (g) → CO2 (g)  | ΔrH°(298.15 K) = -393.462 ± 0.038 kJ/mol | Lewis 1965, note CO2d | 3.4 | 1795.5 | C (graphite) + O2 (g) → CO2 (g)  | ΔrH°(298.15 K) = -393.468 ± 0.038 kJ/mol | Fraser 1952, note CO2f |
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Top 10 species with enthalpies of formation correlated to the ΔfH° of C6H5C(O)OH (g) |
Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances. The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.
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Correlation Coefficent (%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | 86.9 | Benzoic acid | C6H5C(O)OH (cr,l) | | -367.38 | -384.80 | ± 0.17 | kJ/mol | 122.1213 ± 0.0056 | 65-85-0*500 | 49.5 | Carbon dioxide | CO2 (g) | | -393.110 | -393.476 | ± 0.015 | kJ/mol | 44.00950 ± 0.00100 | 124-38-9*0 | 46.4 | Succinic acid | (CH2C(O)OH)2 (cr,l) | | -918.56 | -940.28 | ± 0.13 | kJ/mol | 118.0880 ± 0.0034 | 110-15-6*500 | 42.5 | Carbon dioxide cation | [CO2]+ (g) | | 936.091 | 936.926 | ± 0.017 | kJ/mol | 44.00895 ± 0.00100 | 12181-61-2*0 | 37.4 | Water | H2O (cr, l, eq.press.) | | -286.300 | -285.828 | ± 0.026 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*499 | 37.4 | Water | H2O (l, eq.press.) | | | -285.828 | ± 0.026 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*589 | 37.4 | Water | H2O (l) | | | -285.826 | ± 0.026 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*590 | 37.4 | Oxonium | [H3O]+ (aq) | | | -285.826 | ± 0.026 | kJ/mol | 19.02267 ± 0.00037 | 13968-08-6*800 | 37.4 | Water | H2O (cr,l) | | -286.298 | -285.826 | ± 0.026 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*500 | 37.4 | Water | H2O (g) | | -238.929 | -241.832 | ± 0.026 | kJ/mol | 18.01528 ± 0.00033 | 7732-18-5*0 |
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Most Influential reactions involving C6H5C(O)OH (g)Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.
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Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference | 0.898 | 6733.5 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(353.15 K) = 89.45 ± 0.10 kJ/mol | de Kruif 1982, Kiyobayashi 2001, note unc2 | 0.056 | 6733.4 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(298.15 K) = 90.6 ± 0.4 kJ/mol | Colomina 1982, note unc | 0.019 | 6731.5 | C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)  | ΔrH°(0 K) = -0.15 ± 0.85 kcal/mol | Ruscic W1RO | 0.017 | 6731.2 | C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)  | ΔrH°(0 K) = -0.12 ± 0.90 kcal/mol | Ruscic G4 | 0.017 | 6731.1 | C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)  | ΔrH°(0 K) = 0.32 ± 0.90 kcal/mol | Ruscic G3X | 0.014 | 6731.3 | C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)  | ΔrH°(0 K) = 0.38 ± 1.00 kcal/mol | Ruscic CBS-n | 0.012 | 6731.4 | C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)  | ΔrH°(0 K) = 0.48 ± 0.90 (×1.189) kcal/mol | Ruscic CBS-n | 0.009 | 6733.3 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(298.15 K) = 91.4 ± 1.0 kJ/mol | Monte 2006, note unc | 0.009 | 6733.2 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(307.1 K) = 90.0 ± 1.0 kJ/mol | Ribeiro da Silva 2006, note unc | 0.007 | 6734.8 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(298.15 K) = 21.39 ± 0.08 (×3.364) kcal/mol | Morawetz 1972, note unc | 0.004 | 6733.7 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(298.15 K) = 89.25 ± 0.85 (×1.61) kJ/mol | Da Silva 1990 | 0.002 | 6733.8 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(298.15 K) = 90.9 ± 2.0 kJ/mol | Selvakumar 2009 | 0.001 | 6734.5 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(365.5 K) = 21.85 ± 0.10 (×5.536) kcal/mol | Davies 1954, Malaspina 1973, 2nd Law | 0.001 | 6733.6 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(298.15 K) = 88.3 ± 1.0 (×2.327) kJ/mol | note unc2 | 0.001 | 6733.9 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(335 K) = 87.45 ± 0.68 (×3.513) kJ/mol | Torres-Gomez 1988, note unc | 0.001 | 6733.1 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(298.15 K) = 93.3 ± 1.2 (×2.278) kJ/mol | Freedman 2008 | 0.001 | 6734.7 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(383 K) = 20.5 ± 0.5 (×1.414) kcal/mol | Hirsbrunner 1934, Malaspina 1973, 2nd Law, est unc | 0.000 | 6734.2 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(360.8 K) = 20.597 ± 0.079 (×9.31) kcal/mol | Malaspina 1973, 2nd Law | 0.000 | 6734.1 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(360.8 K) = 20.557 ± 0.100 (×7.829) kcal/mol | Malaspina 1973, 2nd Law | 0.000 | 6734.4 | C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)  | ΔrH°(303 K) = 20.7 ± 0.40 (×2.378) kcal/mol | Wiedemann 1970, Wiedemann 1972, Malaspina 1973, 2nd Law |
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References
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1
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4
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B. K. Welch, R. Dawes, D. H. Bross, and B. Ruscic,
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6
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D. H. Bross, H.-G. Yu, L. B. Harding, and B. Ruscic,
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J. Phys. Chem. A 123, 4212-4231 (2019)
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7
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B. Ruscic,
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