Selected ATcT [1, 2] enthalpy of formation based on version 1.140 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.130 to fully include the highest-level electronic structure computations described in reference [4].

Formic acid

Formula: HC(O)OH (aq, 200 H2O)

CAS RN: 64-18-6

ATcT ID: 64-18-6*830

SMILES: C(=O)O

InChI: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

InChIKey: BDAGIHXWWSANSR-UHFFFAOYSA-N

Hills Formula: C1H2O2

2D Image:

Aliases: HC(O)OH; Formic acid; Hydrogen carboxylic acid; Methanoic acid; HCOOH; OCHOH; O=CH-OH; H(C=O)OH; Formylic acid; Aminic acid

Relative Molecular Mass: 46.0254 ± 0.0010

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-425.33	± 0.60	kJ/mol

Top contributors to the provenance of Δ_fH° of HC(O)OH (aq, 200 H2O)

The 3 contributors listed below account for 93.4% of the provenance of Δ_fH° of HC(O)OH (aq, 200 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
44.6	4570.1	HC(O)OH (aq, 100 H2O) → HC(O)OH (aq)	Δ_rH°(298.15 K) = -0.18 ± 0.40 kJ/mol	NBS Tables 1989, NBS TN270
44.6	4566.1	HC(O)OH (cr,l) → HC(O)OH (aq, undissoc)	Δ_rH°(298.15 K) = -0.71 ± 0.40 kJ/mol	NBS Tables 1989, NBS TN270
4.0	4564.2	HC(O)OH (cr,l) + 1/2 O2 (g) → CO2 (g) + H2O (cr,l)	Δ_rH°(298.15 K) = -60.807 ± 0.074 kcal/mol	Lebedeva 1964

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HC(O)OH (aq, 200 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
100.0	Formic acid	HC(O)OH (aq, 100 H2O)	-425.29	± 0.60	kJ/mol	46.0254 ± 0.0010	64-18-6*828
100.0	Formic acid	HC(O)OH (aq, 50 H2O)	-425.24	± 0.60	kJ/mol	46.0254 ± 0.0010	64-18-6*822
100.0	Formic acid	HC(O)OH (aq, 500 H2O)	-425.34	± 0.60	kJ/mol	46.0254 ± 0.0010	64-18-6*833
100.0	Formic acid	HC(O)OH (aq, 1000 H2O)	-425.36	± 0.60	kJ/mol	46.0254 ± 0.0010	64-18-6*839
100.0	Formic acid	HC(O)OH (aq, 25 H2O)	-425.20	± 0.60	kJ/mol	46.0254 ± 0.0010	64-18-6*819
100.0	Formic acid	HC(O)OH (aq, 100000 H2O)	-425.42	± 0.60	kJ/mol	46.0254 ± 0.0010	64-18-6*861
100.0	Formic acid	HC(O)OH (aq, 50000 H2O)	-425.39	± 0.60	kJ/mol	46.0254 ± 0.0010	64-18-6*855
100.0	Formic acid	HC(O)OH (aq, 20000 H2O)	-425.38	± 0.60	kJ/mol	46.0254 ± 0.0010	64-18-6*852
100.0	Formic acid	HC(O)OH (aq, 10000 H2O)	-425.37	± 0.60	kJ/mol	46.0254 ± 0.0010	64-18-6*850
100.0	Formic acid	HC(O)OH (aq, 75 H2O)	-425.27	± 0.60	kJ/mol	46.0254 ± 0.0010	64-18-6*825

Most Influential reactions involving HC(O)OH (aq, 200 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
1.000	4595.1	HC(O)OH (aq, 100 H2O) → HC(O)OH (aq, 200 H2O)	Δ_rH°(298.15 K) = -0.033 ± 0.004 kJ/mol	NBS Tables 1989, NBS TN270, Parker 1965

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. 1.140 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		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]
5		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]
6		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 [5] and Ruscic and Bross[6]).
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.