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 bromide

Formula: HBr (aq)

CAS RN: 10035-10-6

ATcT ID: 10035-10-6*800

SMILES: Br

InChI: InChI=1S/BrH/h1H

InChIKey: CPELXLSAUQHCOX-UHFFFAOYSA-N

Hills Formula: Br1H1

2D Image:

Aliases: HBr; Hydrogen bromide; Hydrogen monobromide; Hydrobromic acid; Bromhydric acid; Bromohydric acid; Bromohydrogen; Bromic acid; Bromine hydride; Bromine monohydride; UN 1048; UN 1788

Relative Molecular Mass: 80.9119 ± 0.0010

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-120.88	± 0.14	kJ/mol

Top contributors to the provenance of Δ_fH° of HBr (aq)

The 20 contributors listed below account only for 67.3% of the provenance of Δ_fH° of HBr (aq).
A total of 151 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
8.4	1061.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
8.2	1152.1	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.40 (×2.327) kJ/mol	Johnson 1963, as quoted by CODATA Key Vals
8.2	1152.2	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.80 (×1.164) kJ/mol	Sunner 1964, as quoted by CODATA Key Vals
5.7	1091.1	HBr (g) → HBr (aq, 2570 H2O)	Δ_rH°(298.15 K) = -20.286 ± 0.012 kcal/mol	Vanderzee 1963
4.8	5520.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 eV	Song 2001
4.6	8300.1	S(O)(OH)2 (aq, 2500 H2O) + Br2 (cr,l) + H2O (cr,l) → OS(O)(OH)2 (aq, 2500 H2O) + 2 HBr (aq, 1250 H2O)	Δ_rH°(298.15 K) = -55.47 ± 0.11 (×2.538) kcal/mol	Johnson 1963
4.5	1095.1	HBr (aq, 3000 H2O) → HBr (aq)	Δ_rH°(298.15 K) = -0.239 ± 0.040 kJ/mol	NBS Tables 1989, Parker 1965, NBS TN270
4.3	1162.1	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31394.5 ± 20 (×1.957) cm-1	Haugh 1971, Norling 1935
2.8	1088.1	1/2 H2 (g) + 1/2 Br2 (cr,l) → HBr (aq)	Δ_rG°(298.15 K) = -102.81 ± 0.80 kJ/mol	Jones 1934, as quoted by CODATA Key Vals
1.7	1152.3	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.55 ± 2.00 kJ/mol	Thomsen 1882, as quoted by CODATA Key Vals
1.7	5513.6	4 CH3Cl (g) → CCl4 (g) + 3 CH4 (g)	Δ_rH°(0 K) = 2.52 ± 0.30 kcal/mol	Karton 2017
1.7	1086.1	1/2 H2 (g) + 1/2 Br2 (g) → HBr (g)	Δ_rH°(376.15 K) = -12.470 ± 0.170 (×1.044) kcal/mol	Lacher 1956a, Lacher 1956
1.7	1306.1	Br2 (cr,l) + 3 I- (aq) → [I3]- (aq) + 2 Br- (aq)	Δ_rH°(298.15 K) = -29.355 ± 0.364 kcal/mol	Wu 1963
1.3	1079.12	HBr (g) → H (g) + Br (g)	Δ_rH°(0 K) = 86.47 ± 0.2 kcal/mol	Feller 2008
1.3	1080.6	HBr (g) + Cl (g) → HCl (g) + Br (g)	Δ_rH°(0 K) = -15.68 ± 0.2 kcal/mol	Feller 2008
1.3	1250.1	HI (g) + Br (g) → HBr (g) + I (g)	Δ_rH°(0 K) = -16.14 ± 0.2 kcal/mol	Feller 2008
1.1	1162.3	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31358 ± 15 (×5.076) cm-1	Penno 1998, Norling 1935, est unc
1.0	5850.1	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.130 ± 0.005 eV	Baer 2000
1.0	2271.1	CH4 (g) + Br (g) → CH3 (g) + HBr (g)	Δ_rH°(0 K) = 5929 ± 80 cm-1	Czako 2013
0.9	1986.2	[ON(O)O]- (g) + HBr (g) → Br- (g) + HON(O)O (g)	Δ_rH°(391 K) = -1.03 ± 0.21 kcal/mol	Davidson 1977, 2nd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HBr (aq)

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	Bromide	Br- (aq)	-120.88	± 0.14	kJ/mol	79.90455 ± 0.00100	24959-67-9*800
95.6	Hydrogen bromide	HBr (aq, 3000 H2O)	-120.64	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
95.6	Hydrogen bromide	HBr (aq, 20 H2O)	-118.40	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*818
95.6	Hydrogen bromide	HBr (aq, 800 H2O)	-120.44	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*837
95.6	Hydrogen bromide	HBr (aq, 2000 H2O)	-120.59	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*841
95.6	Hydrogen bromide	HBr (aq, 150 H2O)	-120.05	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*829
95.6	Hydrogen bromide	HBr (aq, 100000 H2O)	-120.82	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*861
95.6	Hydrogen bromide	HBr (aq, 5000 H2O)	-120.69	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*844
95.6	Hydrogen bromide	HBr (aq, 600 H2O)	-120.39	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*834
95.6	Hydrogen bromide	HBr (aq, 200 H2O)	-120.14	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*830

Most Influential reactions involving HBr (aq)

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	1087.1	HBr (aq) → H+ (aq) + Br- (aq)	Δ_rH°(298.15 K) = 0.000 ± 0.000 kcal/mol	triv
0.963	1095.1	HBr (aq, 3000 H2O) → HBr (aq)	Δ_rH°(298.15 K) = -0.239 ± 0.040 kJ/mol	NBS Tables 1989, Parker 1965, NBS TN270
0.028	1088.1	1/2 H2 (g) + 1/2 Br2 (cr,l) → HBr (aq)	Δ_rG°(298.15 K) = -102.81 ± 0.80 kJ/mol	Jones 1934, as quoted by CODATA Key Vals
0.023	1090.1	HBr (g) → HBr (aq)	Δ_rH°(298.15 K) = -85.23 ± 0.40 kJ/mol	Roth 1937, note CODATA HBr, as quoted by CODATA Key Vals
0.010	1090.2	HBr (g) → HBr (aq)	Δ_rH°(298.15 K) = -85.06 ± 0.60 kJ/mol	Thomsen 1882, note CODATA HBr, as quoted by CODATA Key Vals
0.003	1090.3	HBr (g) → HBr (aq)	Δ_rG°(298.15 K) = -51.38 ± 1.00 kJ/mol	Haase 1963, as quoted by CODATA Key Vals
0.003	1089.1	2 HBr (aq) + Cl2 (g) → 2 HCl (aq) + Br2 (aq)	Δ_rH°(298.15 K) = -21.2 ± 1.2 (×1.164) kcal/mol	Wartenberg 1930, Wartenberg 1931, Parker 1965
0.000	641.2	FOF (g) + 4 HBr (aq) → 2 HF (aq) + H2O (cr,l) + 2 Br2 (cr,l)	Δ_rH°(298.15 K) = -124.8 ± 5.2 (×1.215) kcal/mol	Wartenberg 1930, Wartenberg 1931, 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. 1.124 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.