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.

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Benzoic acidC6H5C(O)OH (cr,l)c1ccc(cc1)C(=O)O-367.38-384.80± 0.17kJ/mol122.1213 ±
0.0056		65-85-0*500

Top contributors to the provenance of ΔfH° of C6H5C(O)OH (cr,l)

The 9 contributors listed below account for 60.4% of the provenance of ΔfH° of C6H5C(O)OH (cr,l).

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.

Contribution
(%)		TN
ID		 Reaction Measured Quantity Reference
11.31795.7 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.464 ± 0.024 kJ/molHawtin 1966, note CO2e
8.16732.1 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/molProsen 1944
8.16732.9 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/molChalloner 1955
7.6120.2 1/2 O2 (g) + H2 (g) → H2O (cr,l) ΔrH°(298.15 K) = -285.8261 ± 0.040 kJ/molRossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
6.56732.10 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/molCoops 1956
5.76732.4 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/molJessup 1946, Jessup 1942, Jessup 1934
4.51795.5 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.468 ± 0.038 kJ/molFraser 1952, note CO2f
4.51795.4 C (graphite) + O2 (g) → CO2 (g) ΔrH°(298.15 K) = -393.462 ± 0.038 kJ/molLewis 1965, note CO2d
3.76732.7 C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l) ΔrH°(298.15 K) = -3226.91 ± 0.40 kJ/molChurney 1968

Top 10 species with enthalpies of formation correlated to the ΔfH° of C6H5C(O)OH (cr,l)

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.

Correlation
Coefficent
(%)		Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
86.9 Benzoic acidC6H5C(O)OH (g)c1ccc(cc1)C(=O)O-274.39-294.19± 0.20kJ/mol122.1213 ±
0.0056		65-85-0*0
56.9 Carbon dioxideCO2 (g)C(=O)=O-393.110-393.476± 0.015kJ/mol44.00950 ±
0.00100		124-38-9*0
53.3 Succinic acid(CH2C(O)OH)2 (cr,l)OC(=O)CCC(=O)O-918.56-940.28± 0.13kJ/mol118.0880 ±
0.0034		110-15-6*500
48.9 Carbon dioxide cation[CO2]+ (g)[C+](=O)=O936.091936.926± 0.017kJ/mol44.00895 ±
0.00100		12181-61-2*0
43.0 WaterH2O (cr, l, eq.press.)O-286.300-285.828± 0.026kJ/mol18.01528 ±
0.00033		7732-18-5*499
43.0 WaterH2O (l, eq.press.)O-285.828± 0.026kJ/mol18.01528 ±
0.00033		7732-18-5*589
43.0 WaterH2O (l)O-285.826± 0.026kJ/mol18.01528 ±
0.00033		7732-18-5*590
43.0 Oxonium[H3O]+ (aq)[OH3+]-285.826± 0.026kJ/mol19.02267 ±
0.00037		13968-08-6*800
43.0 WaterH2O (cr,l)O-286.298-285.826± 0.026kJ/mol18.01528 ±
0.00033		7732-18-5*500
43.0 WaterH2O (g)O-238.929-241.832± 0.026kJ/mol18.01528 ±
0.00033		7732-18-5*0

Most Influential reactions involving C6H5C(O)OH (cr,l)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence
Coefficient		 TN
ID		 Reaction Measured Quantity Reference
0.8986733.5 C6H5C(O)OH (cr,l) → C6H5C(O)OH (g) ΔrH°(353.15 K) = 89.45 ± 0.10 kJ/molde Kruif 1982, Kiyobayashi 2001, note unc2
0.1766732.9 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/molChalloner 1955
0.1766732.1 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/molProsen 1944
0.1426732.10 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/molCoops 1956
References
1   B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner,
Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited.
J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2   B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner,
Active Thermochemical Tables: Thermochemistry for the 21st Century.
J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3   B. Ruscic and D. H. Bross,
Active Thermochemical Tables (ATcT) values based on ver. 1.122r of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2021 [DOI: 10.17038/CSE/1822363]; available at ATcT.anl.gov
4   D. Feller, D. H. Bross, and B. Ruscic,
Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach.
J. Phys. Chem. A 123, 3481-3496 (2019) [DOI: 10.1021/acs.jpca.8b12329]
5   B. K. Welch, R. Dawes, D. H. Bross, and B. Ruscic,
An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families.
J. Phys. Chem. A 123, 5673-5682 (2019) [DOI: 10.1021/acs.jpca.8b12329]
6   D. H. Bross, H.-G. Yu, L. B. Harding, and B. Ruscic,
Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited.
J. Phys. Chem. A 123, 4212-4231 (2019) [DOI: 10.1021/acs.jpca.9b02295]
7   B. Ruscic,
Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables.
Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
Formula The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
Uncertainties The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [7]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.
Website Functionality Credits The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.
Acknowledgement This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.