Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Benzoic acid

Formula: C6H5C(O)OH (g)

CAS RN: 65-85-0

ATcT ID: 65-85-0*0

SMILES: c1ccc(cc1)C(=O)O

InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N

Hills Formula: C7H6O2

2D Image:

Aliases: C6H5C(O)OH; Benzoic acid; Benzenecarboxylic acid; Benzenemethanoic acid

Relative Molecular Mass: 122.1213 ± 0.0056

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-274.30	-294.10	± 0.19	kJ/mol

3D Image of C6H5C(O)OH (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of C6H5C(O)OH (g)

The 20 contributors listed below account only for 86.1% of the provenance of Δ_fH° of C6H5C(O)OH (g).
A total of 28 contributors would be needed to account for 90% of the provenance.

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
22.2	7980.5	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(353.15 K) = 89.45 ± 0.10 kJ/mol	de Kruif 1982, Kiyobayashi 2001, note unc2
8.8	2101.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
6.2	7979.9	C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -3227.21 ± 0.27 kJ/mol	Challoner 1955
6.2	7979.1	C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -3226.86 ± 0.27 kJ/mol	Prosen 1944
5.0	7979.10	C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -3227.26 ± 0.30 kJ/mol	Coops 1956
4.5	120.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
4.4	7979.4	C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -3226.89 ± 0.32 kJ/mol	Jessup 1946, Jessup 1942, Jessup 1934
3.5	2101.4	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.038 kJ/mol	Lewis 1965, note CO2d
3.5	2101.5	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.468 ± 0.038 kJ/mol	Fraser 1952, note CO2f
2.8	7979.7	C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -3226.91 ± 0.40 kJ/mol	Churney 1968
2.5	7979.8	C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -3227.42 ± 0.33 (×1.269) kJ/mol	Gundry 1958
2.3	2101.10	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -94.051 ± 0.011 kcal/mol	Prosen 1944a, Cox 1970, NBS TN270, NBS Tables 1989
2.3	7979.3	C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -3226.90 ± 0.44 kJ/mol	Pilcher 1984
1.8	7979.2	C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -3226.84 ± 0.49 kJ/mol	Li 1990
1.8	7979.5	C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -3226.66 ± 0.50 kJ/mol	Mosselman 1969, note unc, est unc
1.8	7979.6	C6H5C(O)OH (cr,l) + 15/2 O2 (g) → 7 CO2 (g) + 3 H2O (cr,l)	Δ_rH°(298.15 K) = -3226.90 ± 0.50 kJ/mol	Gundry 1969, note unc, est unc
1.6	2101.6	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.056 kJ/mol	Hawtin 1966, note CO2e
1.5	2245.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.3	7980.4	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(298.15 K) = 90.6 ± 0.4 kJ/mol	Colomina 1982, note unc
1.3	2101.2	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.498 ± 0.062 kJ/mol	Dewey 1938, note CO2, Rossini 1938, note CO2c

Top 10 species with enthalpies of formation correlated to the Δ_fH° 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.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
86.6	Benzoic acid	C6H5C(O)OH (cr,l)	-367.30	-384.72	± 0.17	kJ/mol	122.1213 ± 0.0056	65-85-0*500
53.1	Carbonic acid	C(O)(OH)2 (aq, undissoc)		-698.991	± 0.030	kJ/mol	62.0248 ± 0.0012	463-79-6*1000
51.4	Benzoyl chloride	C6H5C(O)Cl (cr,l)		-157.08	± 0.26	kJ/mol	140.5667 ± 0.0057	98-88-4*500
50.2	Carbon dioxide	CO2 (g)	-393.110	-393.476	± 0.015	kJ/mol	44.00950 ± 0.00100	124-38-9*0
49.6	Carbon dioxide cation	[CO2]+ (g)	936.091	936.926	± 0.017	kJ/mol	44.00895 ± 0.00100	12181-61-2*0
45.0	Succinic acid	(CH2C(O)OH)2 (cr,l)	-918.47	-940.19	± 0.12	kJ/mol	118.0880 ± 0.0034	110-15-6*500
39.4	Carbon dioxide	CO2 (aq, undissoc)		-413.195	± 0.019	kJ/mol	44.00950 ± 0.00100	124-38-9*1000
39.3	Hydrogen carbonate	[HOC(O)O]- (aq)		-689.858	± 0.040	kJ/mol	61.0174 ± 0.0012	71-52-3*800
35.4	Water	H2O (cr,l)	-286.268	-285.796	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
35.4	Water	H2O (l)		-285.796	± 0.025	kJ/mol	18.01528 ± 0.00033	7732-18-5*590

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.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
0.898	7980.5	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(353.15 K) = 89.45 ± 0.10 kJ/mol	de Kruif 1982, Kiyobayashi 2001, note unc2
0.056	7980.4	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(298.15 K) = 90.6 ± 0.4 kJ/mol	Colomina 1982, note unc
0.017	7978.5	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = -0.15 ± 0.85 kcal/mol	Ruscic W1RO
0.015	7978.2	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = -0.12 ± 0.90 kcal/mol	Ruscic G4
0.015	7978.1	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = 0.32 ± 0.90 (×1.022) kcal/mol	Ruscic G3X
0.012	7978.3	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = 0.38 ± 1.00 kcal/mol	Ruscic CBS-n
0.011	7978.4	C6H5C(O)OH (g) + CH3CH3 (g) → C6H5CH3 (g) + CH3C(O)OH (g)	Δ_rH°(0 K) = 0.48 ± 0.90 (×1.189) kcal/mol	Ruscic CBS-n
0.009	7980.3	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(298.15 K) = 91.4 ± 1.0 kJ/mol	Monte 2006, note unc
0.009	7980.2	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(307.1 K) = 90.0 ± 1.0 kJ/mol	Ribeiro da Silva 2006, note unc
0.007	7981.8	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(298.15 K) = 21.39 ± 0.08 (×3.364) kcal/mol	Morawetz 1972, note unc
0.004	7980.7	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(298.15 K) = 89.25 ± 0.85 (×1.61) kJ/mol	Da Silva 1990
0.002	7980.8	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(298.15 K) = 90.9 ± 2.0 kJ/mol	Selvakumar 2009
0.001	7981.5	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(365.5 K) = 21.85 ± 0.10 (×5.536) kcal/mol	Davies 1954, Malaspina 1973, 2nd Law
0.001	7980.6	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(298.15 K) = 88.3 ± 1.0 (×2.327) kJ/mol	note unc2
0.001	7980.9	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(335 K) = 87.45 ± 0.68 (×3.513) kJ/mol	Torres-Gomez 1988, note unc
0.001	7980.1	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(298.15 K) = 93.3 ± 1.2 (×2.278) kJ/mol	Freedman 2008
0.001	7981.7	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(383 K) = 20.5 ± 0.5 (×1.414) kcal/mol	Hirsbrunner 1934, Malaspina 1973, 2nd Law, est unc
0.000	7981.2	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(360.8 K) = 20.597 ± 0.079 (×9.31) kcal/mol	Malaspina 1973, 2nd Law
0.000	7981.1	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(360.8 K) = 20.557 ± 0.100 (×7.829) kcal/mol	Malaspina 1973, 2nd Law
0.000	7981.4	C6H5C(O)OH (cr,l) → C6H5C(O)OH (g)	Δ_rH°(303 K) = 20.7 ± 0.40 (×2.378) kcal/mol	Wiedemann 1970, Wiedemann 1972, Malaspina 1973, 2nd Law

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 21^st 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. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		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]
9		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

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 [8,9]).
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.