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 chloride

Formula: HCl (g)

CAS RN: 7647-01-0

ATcT ID: 7647-01-0*0

SMILES: Cl

InChI: InChI=1S/ClH/h1H

InChIKey: VEXZGXHMUGYJMC-UHFFFAOYSA-N

Hills Formula: Cl1H1

2D Image:

Aliases: HCl; Hydrogen chloride; Hydrogen monochloride; Hydrochloric acid; Chlorhydric acid; Chlorohydric acid; Chlorohydrogen; Chloric acid; Chlorine hydride; Chlorine monohydride

Relative Molecular Mass: 36.46064 ± 0.00090

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-91.988	-92.172	± 0.0062	kJ/mol

3D Image of HCl (g)

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Top contributors to the provenance of Δ_fH° of HCl (g)

The 5 contributors listed below account for 90.7% of the provenance of Δ_fH° of HCl (g).

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
45.3	750.1	HCl (g) → H+ (g) + Cl- (g)	Δ_rH°(0 K) = 116289.0 ± 0.6 cm-1	Martin 1998, note HCl
20.1	750.2	HCl (g) → H+ (g) + Cl- (g)	Δ_rH°(0 K) = 116287.7 ± 0.9 cm-1	Hu 2003, note HCl
12.4	745.1	HCl (g) → [HCl]+ (g)	Δ_rH°(0 K) = 102801.5 ± 1 cm-1	Drescher 1993, note HCl
8.0	736.2	Cl- (g) → Cl (g)	Δ_rH°(0 K) = 29138.59 ± 0.22 cm-1	Berzinsh 1995
4.8	751.1	[HCl]+ (g) → H (g) + Cl+ (g)	Δ_rH°(0 K) = 37537.0 ± 0.5 cm-1	Michel 2002, note HCl

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HCl (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
36.1	Chloride	Cl- (g)	-228.953	-227.346	± 0.0021	kJ/mol	35.45325 ± 0.00090	16887-00-6*0
27.3	Chloroniumyl ion	[HCl]+ (g)	1137.798	1137.732	± 0.0051	kJ/mol	36.46009 ± 0.00090	12258-94-5*0
23.4	Hydrogen chloride	HCl (aq)		-166.989	± 0.023	kJ/mol	36.46064 ± 0.00090	7647-01-0*800
23.4	Chloride	Cl- (aq)		-166.989	± 0.023	kJ/mol	35.45325 ± 0.00090	16887-00-6*800
23.2	Hydrogen chloride	HCl (aq, 100 H2O)		-165.755	± 0.023	kJ/mol	36.46064 ± 0.00090	7647-01-0*828
23.2	Hydrogen chloride	HCl (aq, 2439 H2O)		-166.712	± 0.023	kJ/mol	36.46064 ± 0.00090	7647-01-0*951
22.8	Hydrogen chloride	HCl (aq, 600 H2O)		-166.449	± 0.023	kJ/mol	36.46064 ± 0.00090	7647-01-0*834
22.8	Hydrogen chloride	HCl (aq, 75 H2O)		-165.554	± 0.023	kJ/mol	36.46064 ± 0.00090	7647-01-0*825
22.8	Hydrogen chloride	HCl (aq, 1500 H2O)		-166.634	± 0.023	kJ/mol	36.46064 ± 0.00090	7647-01-0*840
22.8	Hydrogen chloride	HCl (aq, 1000 H2O)		-166.562	± 0.023	kJ/mol	36.46064 ± 0.00090	7647-01-0*839

Most Influential reactions involving HCl (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
0.993	6309.1	C6H5C(O)Cl (cr,l) + H2O (cr,l) → C6H5C(O)OH (cr,l) + HCl (g)	Δ_rH°(298.15 K) = -8.136 ± 0.050 kcal/mol	Moselhy 1975, Davies 1972a
0.961	5524.3	CH3Br (g) + HCl (g) → CH3Cl (g) + HBr (g)	Δ_rG°(449.3 K) = 10.036 ± 0.019 kJ/mol	Bak 1948, 3rd Law
0.788	5430.1	CH2CCl2 (g) + HCl (g) → CH3CCl3 (g)	Δ_rG°(373.65 K) = 2.33 ± 0.45 kJ/mol	Hu 1972, 3rd Law, est unc
0.559	750.1	HCl (g) → H+ (g) + Cl- (g)	Δ_rH°(0 K) = 116289.0 ± 0.6 cm-1	Martin 1998, note HCl
0.438	5340.1	CH2CH2 (g) + HCl (g) → CH3CH2Cl (g)	Δ_rG°(471 K) = -10.007 ± 0.350 kJ/mol	Lane 1953, 3rd Law
0.385	5415.1	CH3CHCl2 (cr,l) → CH2CHCl (g) + HCl (g)	Δ_rH°(308 K) = 93.24 ± 0.7 kJ/mol	Levanova 1976, Manion 2002, 2nd Law
0.340	5389.1	CHCl2CCl3 (cr,l) → CCl2CCl2 (l) + HCl (g)	Δ_rH°(298.15 K) = 11.3 ± 1.0 kcal/mol	Kirkbride 1956, est unc
0.323	745.1	HCl (g) → [HCl]+ (g)	Δ_rH°(0 K) = 102801.5 ± 1 cm-1	Drescher 1993, note HCl
0.317	5412.2	CH3CHCl2 (g) → CH2CHCl (g) + HCl (g)	Δ_rG°(420.5 K) = 0.8 ± 0.7 kJ/mol	Levanova 1976, Manion 2002, 3rd Law
0.264	763.1	HCl (g) → HCl (aq)	Δ_rH°(298.15 K) = -17.884 ± 0.010 kcal/mol	Gunn 1963, Gunn 1964, as quoted by CODATA Key Vals, Vanderzee 1963, NBS Tables 1989
0.258	746.7	[HCl]- (g) → HCl (g)	Δ_rH°(0 K) = -0.678 ± 0.050 eV	Ruscic W1RO
0.248	750.2	HCl (g) → H+ (g) + Cl- (g)	Δ_rH°(0 K) = 116287.7 ± 0.9 cm-1	Hu 2003, note HCl
0.248	1014.4	[ClOH2]+ (g) + HCl (g) → HOCl (g) + [HClH]+ (g)	Δ_rH°(0 K) = 18.82 ± 0.8 kcal/mol	Ruscic W1RO
0.212	1211.10	HOBr (g) + HCl (g) → HOCl (g) + HBr (g)	Δ_rH°(0 K) = 9.94 ± 0.25 kcal/mol	Trogolo 2015, est unc
0.205	5437.1	CHCl2CHCl2 (cr,l) → CHClCCl2 (l) + HCl (g)	Δ_rH°(298.15 K) = 14.4 ± 1.0 kcal/mol	Kirkbride 1956, est unc
0.188	765.1	HCl (g) → HCl (aq, 2439 H2O)	Δ_rH°(298.15 K) = -17.810 ± 0.012 kcal/mol	Vanderzee 1963
0.184	763.5	HCl (g) → HCl (aq)	Δ_rG°(298.15 K) = -36.015 ± 0.050 kJ/mol	Bates 1919, as quoted by CODATA Key Vals
0.184	763.4	HCl (g) → HCl (aq)	Δ_rG°(298.15 K) = -36.009 ± 0.050 kJ/mol	Aston 1955, as quoted by CODATA Key Vals
0.173	746.4	[HCl]- (g) → HCl (g)	Δ_rH°(0 K) = -0.722 ± 0.061 eV	Ruscic G4
0.158	1014.2	[ClOH2]+ (g) + HCl (g) → HOCl (g) + [HClH]+ (g)	Δ_rH°(0 K) = 18.72 ± 1.0 kcal/mol	Ruscic G4

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.