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]

Hydrogen fluoride

Formula: HF (aq, 23 H2O)

CAS RN: 7664-39-3

ATcT ID: 7664-39-3*903

SMILES: F

InChI: InChI=1S/FH/h1H

InChIKey: KRHYYFGTRYWZRS-UHFFFAOYSA-N

Hills Formula: F1H1

2D Image:

Aliases: HF; Hydrogen fluoride; Hydrogen monofluoride; Hydrofluoric acid; Fluorhydric acid; Fluorohydric acid; Fluorohydrogen; Fluoric acid; Fluorine hydride; Fluorine monohydride

Relative Molecular Mass: 20.006343 ± 0.000070

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-321.87	± 0.11	kJ/mol

Top contributors to the provenance of Δ_fH° of HF (aq, 23 H2O)

The 20 contributors listed below account only for 87.0% of the provenance of Δ_fH° of HF (aq, 23 H2O).
A total of 24 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
22.3	523.2	H2O (cr,l) + F2 (g) → 2 HF (aq, 5 H2O) + 1/2 O2 (g)	Δ_rH°(298.15 K) = -356.66 ± 0.40 kJ/mol	Paulechka 2020, Johnson 1987, Vorobev 1960, Hummel 1959, Johnson 1973
8.4	7427.1	SiO2 (vitr) + 2 F2 (g) → SiF4 (g) + O2 (g)	Δ_rH°(298.15 K) = -170.04 ± 0.25 kcal/mol	Wise 1963, Wise 1963
8.0	466.1	1/2 H2 (g) + 1/2 F2 (g) → HF (l)	Δ_rH°(298.15 K) = -303.56 ± 0.27 (×1.297) kJ/mol	Settle 1994, Johnson 1973, note HF
7.0	479.1	HF (l) → HF (aq, 23 H2O)	Δ_rH°(298.15 K) = -4.4585 ± 0.0070 kcal/mol	Johnson 1973
5.9	522.1	H2O (cr,l) + F2 (g) → 2 HF (aq, 3 H2O) + 1/2 O2 (g)	Δ_rH°(298.15 K) = -355.46 ± 0.80 kJ/mol	Paulechka 2020, Good 1966, Gunn 1965, Johnson 1966, Domalski 1967a, Gross 1967
5.5	525.1	SiF4 (g) + 2 H2O (cr,l) → Si (cr,l) + O2 (g) + 4 HF (aq, 5 H2O)	Δ_rH°(298.15 K) = 899.77 ± 1.20 kJ/mol	Paulechka 2020, Vorobev 1960, Hummel 1959, Johnson 1987, Good 1964, Good 1964, Johnson 1973
4.7	7426.1	SiO2 (cr,l) + 2 F2 (g) → SiF4 (g) + O2 (g)	Δ_rH°(298.15 K) = -168.26 ± 0.28 (×1.215) kcal/mol	Wise 1963, Wise 1963
3.7	516.3	HF (g) → HF (aq)	Δ_rH°(298.15 K) = -14.81 ± 0.10 kcal/mol	Vanderzee 1971, Westrum 1949, Davis 1961, Ruterjans 1969
3.2	524.1	SiF4 (g) + 2 H2O (cr,l) → SiO2 (cr, quartz) + 4 HF (aq, 5 H2O)	Δ_rH°(298.15 K) = -11.11 ± 0.37 kJ/mol	Paulechka 2020, Vorobev 1960, Hummel 1959, Johnson 1987, Good 1964, Good 1964, Kilday 1973, Kilday 1973, Johnson 1973
2.6	6656.1	CH2F2 (g) + O2 (g) → CO2 (g) + 2 HF (aq, 23 H2O)	Δ_rH°(298.15 K) = -139.83 ± 0.22 (×1.269) kcal/mol	Neugebauer 1958, as quoted by Cox 1970
2.4	5228.1	CF4 (g) + 2 H2O (cr,l) → CO2 (g) + 4 HF (aq, 20 H2O)	Δ_rH°(298.15 K) = -41.38 ± 0.32 (×1.795) kcal/mol	Cox 1965, as quoted by Cox 1970, Domalski 1967
2.0	471.1	HF (l) → HF (aq, 5 H2O)	Δ_rH°(298.15 K) = -4.3298 ± 0.0060 kcal/mol	Johnson 1973, Paulechka 2020
1.9	523.1	H2O (cr,l) + F2 (g) → 2 HF (aq, 5 H2O) + 1/2 O2 (g)	Δ_rH°(298.15 K) = -357.38 ± 1.34 kJ/mol	Paulechka 2020, Rudzitis 1964, Torgeson 1948, Shomate 1943, CODATA Key Vals, Parker 1965
1.7	515.1	HF (g) + [OH]- (aq) → F- (aq) + H2O (cr,l)	Δ_rH°(298.15 K) = -28.065 ± 0.10 (×1.445) kcal/mol	Vanderzee 1971
1.5	7386.1	Si (cr,l) + O2 (g) → SiO2 (cr,l)	Δ_rH°(298.15 K) = -217.58 ± 0.35 (×1.164) kcal/mol	Good 1964, Good 1964, Good 1962, King 1951
1.4	7425.1	Si (cr,l) + 2 F2 (g) → SiF4 (g)	Δ_rH°(298.15 K) = -385.98 ± 0.19 kcal/mol	Wise 1963, Wise 1963, Wise 1962
1.0	5562.1	2 CHF3 (g) + O2 (g) + 2 H2O (cr,l) → 2 CO2 (g) + 6 HF (aq, 22 H2O)	Δ_rH°(298.15 K) = -180.66 ± 1.30 kcal/mol	Neugebauer 1958, as quoted by Cox 1970
0.9	508.1	HF (aq, 5500 H2O) → HF (aq)	Δ_rH°(298.15 K) = -10.16 ± 0.10 kJ/mol	Paulechka 2020, Hefter 1984, Kleboth 1970, Baumann 1969, Hepler 1953, Ellis 1963, Broene 1947, Hamer 1970
0.9	5824.1	CF2CF2 (s) + O2 (g) + 2 H2O (cr,l) → 2 CO2 (g) + 4 HF (aq, 10 H2O)	Δ_rH°(298.15 K) = -160.34 ± 0.9 kcal/mol	Scott 1955, Good 1956
0.9	516.2	HF (g) → HF (aq)	Δ_rH°(298.15 K) = -14.75 ± 0.20 kcal/mol	Hood 1951, Vanderzee 1971, Parker 1965, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HF (aq, 23 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
96.1	Hydrogen fluoride	HF (l)	-303.21	± 0.11	kJ/mol	20.006343 ± 0.000070	7664-39-3*590
95.7	Hydrogen fluoride	HF (aq, 250 H2O)	-322.13	± 0.11	kJ/mol	20.006343 ± 0.000070	7664-39-3*908
95.7	Hydrogen fluoride	HF (aq, 300 H2O)	-322.18	± 0.11	kJ/mol	20.006343 ± 0.000070	7664-39-3*831
95.7	Hydrogen fluoride	HF (aq, 264.3 H2O)	-322.14	± 0.11	kJ/mol	20.006343 ± 0.000070	7664-39-3*909
95.7	Hydrogen fluoride	HF (aq, 200 H2O)	-322.09	± 0.11	kJ/mol	20.006343 ± 0.000070	7664-39-3*830
95.5	Hydrogen fluoride	HF (aq, 400 H2O)	-322.28	± 0.11	kJ/mol	20.006343 ± 0.000070	7664-39-3*832
95.4	Hydrogen fluoride	HF (aq, 100 H2O)	-322.03	± 0.11	kJ/mol	20.006343 ± 0.000070	7664-39-3*828
95.4	Hydrogen fluoride	HF (aq, 500 H2O)	-322.37	± 0.11	kJ/mol	20.006343 ± 0.000070	7664-39-3*833
95.2	Hydrogen fluoride	HF (aq, 55.51 H2O)	-321.97	± 0.11	kJ/mol	20.006343 ± 0.000070	7664-39-3*891
95.2	Hydrogen fluoride	HF (aq, 600 H2O)	-322.44	± 0.11	kJ/mol	20.006343 ± 0.000070	7664-39-3*834

Most Influential reactions involving HF (aq, 23 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
0.997	479.1	HF (l) → HF (aq, 23 H2O)	Δ_rH°(298.15 K) = -4.4585 ± 0.0070 kcal/mol	Johnson 1973
0.104	6656.1	CH2F2 (g) + O2 (g) → CO2 (g) + 2 HF (aq, 23 H2O)	Δ_rH°(298.15 K) = -139.83 ± 0.22 (×1.269) kcal/mol	Neugebauer 1958, as quoted by Cox 1970

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.