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]

Acetic acid

Formula: CH3C(O)OH (aq, 75 H2O)

CAS RN: 64-19-7

ATcT ID: 64-19-7*825

SMILES: CC(=O)O

InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

InChIKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N

Hills Formula: C2H4O2

2D Image:

Aliases: CH3C(O)OH; Acetic acid; Ethanoic acid; Ethylic acid; Glacial acetic acid; Methanecarboxylic acid; Vinegar acid; H3CC(O)OH; HOCOCH3; CH3COOH; HO(C=O)CH3; CH3(C=O)OH; UN 2789; UN 2790

Relative Molecular Mass: 60.0520 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-484.61	± 0.33	kJ/mol

Top contributors to the provenance of Δ_fH° of CH3C(O)OH (aq, 75 H2O)

The 16 contributors listed below account for 90.1% of the provenance of Δ_fH° of CH3C(O)OH (aq, 75 H2O).

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
29.3	4612.1	CH3C(O)OH (aq, 100 H2O) → CH3C(O)OH (aq)	Δ_rH°(298.15 K) = -0.42 ± 0.20 kJ/mol	NBS Tables 1989, NBS TN270, Parker 1965
10.9	4608.2	CH3C(O)OH (cr,l) + 2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -209.125 ± 0.054 kcal/mol	Lebedeva 1964
9.7	4609.1	CH3C(O)OH (cr,l) → CH3C(O)OH (aq)	Δ_rH°(298.15 K) = -0.360 ± 0.100 kcal/mol	Parker 1965, NBS Tables 1989, est unc
4.8	4608.3	CH3C(O)OH (cr,l) + 2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -875.14 ± 0.34 kJ/mol	Steele 1997
4.3	4609.5	CH3C(O)OH (cr,l) → CH3C(O)OH (aq)	Δ_rH°(298.15 K) = -0.364 ± 0.150 kcal/mol	Thomsen 1882, Parker 1965, est unc
4.3	4609.7	CH3C(O)OH (cr,l) → CH3C(O)OH (aq)	Δ_rH°(298.15 K) = -0.350 ± 0.150 kcal/mol	Berthelot 1875b, Parker 1965, est unc
4.3	4609.2	CH3C(O)OH (cr,l) → CH3C(O)OH (aq)	Δ_rH°(298.15 K) = -0.361 ± 0.150 kcal/mol	Pritchard 1950, Parker 1965, est unc
4.3	4609.3	CH3C(O)OH (cr,l) → CH3C(O)OH (aq)	Δ_rH°(298.15 K) = -0.347 ± 0.150 kcal/mol	Klibanova 1933, Parker 1965, est unc
4.3	4609.4	CH3C(O)OH (cr,l) → CH3C(O)OH (aq)	Δ_rH°(298.15 K) = -0.326 ± 0.150 kcal/mol	Pickering 1895, Parker 1965, est unc
3.2	4608.1	CH3C(O)OH (cr,l) + 2 O2 (g) → 2 CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -874.54 ± 0.30 (×1.384) kJ/mol	Evans 1959
3.0	4609.6	CH3C(O)OH (cr,l) → CH3C(O)OH (aq)	Δ_rH°(298.15 K) = -0.446 ± 0.180 kcal/mol	Carson 1949, Parker 1965, est unc
1.9	4709.7	2 CH3C(O)Cl (g) + CH2O (g) → 2 CH3CHO (g) + CCl2O (g)	Δ_rH°(0 K) = 10.13 ± 0.9 kcal/mol	Ruscic W1RO
1.5	4709.4	2 CH3C(O)Cl (g) + CH2O (g) → 2 CH3CHO (g) + CCl2O (g)	Δ_rH°(0 K) = 9.60 ± 1.0 kcal/mol	Ruscic G4
1.4	4085.1	CH2CO (g) + [OH]- (aq) + H+ (aq) → CH3C(O)OH (aq)	Δ_rH°(298.15 K) = -49.79 ± 0.41 kcal/mol	Nuttall 1971
1.3	4709.3	2 CH3C(O)Cl (g) + CH2O (g) → 2 CH3CHO (g) + CCl2O (g)	Δ_rH°(0 K) = 9.85 ± 1.1 kcal/mol	Ruscic G3X
1.1	4708.8	CH3C(O)Cl (g) → CH3CO (g) + Cl (g)	Δ_rH°(0 K) = 83.42 ± 0.6 kcal/mol	Tang 2008, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3C(O)OH (aq, 75 H2O)

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°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
99.9	Acetic acid	CH3C(O)OH (aq, 100 H2O)	-484.66	± 0.33	kJ/mol	60.0520 ± 0.0017	64-19-7*828
99.9	Acetic acid	CH3C(O)OH (aq, 5000 H2O)	-484.70	± 0.33	kJ/mol	60.0520 ± 0.0017	64-19-7*844
99.9	Acetic acid	CH3C(O)OH (aq, 2 H2O)	-482.87	± 0.33	kJ/mol	60.0520 ± 0.0017	64-19-7*803
99.9	Acetic acid	CH3C(O)OH (aq, 1.5 H2O)	-482.85	± 0.33	kJ/mol	60.0520 ± 0.0017	64-19-7*802
99.9	Acetic acid	CH3C(O)OH (aq, 0.5 H2O)	-483.01	± 0.33	kJ/mol	60.0520 ± 0.0017	64-19-7*923
99.9	Acetic acid	CH3C(O)OH (aq, 100000 H2O)	-484.87	± 0.33	kJ/mol	60.0520 ± 0.0017	64-19-7*861
99.9	Acetic acid	CH3C(O)OH (aq, 50000 H2O)	-484.86	± 0.33	kJ/mol	60.0520 ± 0.0017	64-19-7*855
99.9	Acetic acid	CH3C(O)OH (aq, 20000 H2O)	-484.85	± 0.33	kJ/mol	60.0520 ± 0.0017	64-19-7*852
99.9	Acetic acid	CH3C(O)OH (aq, 300 H2O)	-484.76	± 0.33	kJ/mol	60.0520 ± 0.0017	64-19-7*831
99.9	Acetic acid	CH3C(O)OH (aq, 2.5 H2O)	-482.96	± 0.33	kJ/mol	60.0520 ± 0.0017	64-19-7*804

Most Influential reactions involving CH3C(O)OH (aq, 75 H2O)

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
0.999	4635.1	CH3C(O)OH (aq, 75 H2O) → CH3C(O)OH (aq, 100 H2O)	Δ_rH°(298.15 K) = -0.050 ± 0.004 kJ/mol	NBS Tables 1989, NBS TN270, Parker 1965
0.720	4713.1	CH3C(O)Cl (l) + H2O (cr,l) → CH3C(O)OH (aq, 75 H2O) + HCl (aq, 75 H2O)	Δ_rH°(298.15 K) = -22.07 ± 0.07 kcal/mol	Carson 1949

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.