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].

Hydrogen bromide

Formula: HBr (g)

CAS RN: 10035-10-6

ATcT ID: 10035-10-6*0

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
-27.52	-35.36	± 0.12	kJ/mol

3D Image of HBr (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 72.3% of the provenance of Δ_fH° of HBr (g).
A total of 116 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
20.7	9091.1	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 kcal/mol	Johnson 1963
16.3	1200.1	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31394.5 ± 20 cm-1	Haugh 1971, Norling 1935
10.8	1099.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
3.1	1200.3	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31358 ± 15 (×3.018) cm-1	Penno 1998, Norling 1935, est unc
1.9	6048.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 (×2.594) eV	Song 2001
1.8	1129.1	HBr (g) → HBr (aq, 2570 H2O)	Δ_rH°(298.15 K) = -20.286 ± 0.012 kcal/mol	Vanderzee 1963
1.8	1126.1	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
1.5	1190.1	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.40 (×4.269) kJ/mol	Johnson 1963, as quoted by CODATA Key Vals
1.5	1190.2	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.80 (×2.134) kJ/mol	Sunner 1964, as quoted by CODATA Key Vals
1.3	3017.2	HCO (g) + HBr (g) → CH2O (g) + Br (g)	Δ_rG°(385 K) = 6.79 ± 0.64 (×1.297) kJ/mol	Becerra 1997, Nava 1981, 3rd Law, note unc
1.3	1117.12	HBr (g) → H (g) + Br (g)	Δ_rH°(0 K) = 86.47 ± 0.2 kcal/mol	Feller 2008
1.3	1118.6	HBr (g) + Cl (g) → HCl (g) + Br (g)	Δ_rH°(0 K) = -15.68 ± 0.2 kcal/mol	Feller 2008
1.3	1288.1	HI (g) + Br (g) → HBr (g) + I (g)	Δ_rH°(0 K) = -16.14 ± 0.2 kcal/mol	Feller 2008
1.1	1190.3	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
1.0	6050.3	CH3Br (g) + HBr (g) → Br2 (g) + CH4 (g)	Δ_rG°(712.2 K) = 35.8 ± 1.6 kJ/mol	Ferguson 1973, 3rd Law
1.0	1344.1	Br2 (cr,l) + 3 I- (aq) → [I3]- (aq) + 2 Br- (aq)	Δ_rH°(298.15 K) = -29.355 ± 0.364 kcal/mol	Wu 1963
1.0	6378.1	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.130 ± 0.005 eV	Baer 2000
1.0	2313.1	CH4 (g) + Br (g) → CH3 (g) + HBr (g)	Δ_rH°(0 K) = 5929 ± 80 cm-1	Czako 2013
0.9	2027.2	[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
0.7	4175.4	CH3CO (g) + HBr (g) → CH3CHO (g) + Br (g)	Δ_rG°(298.15 K) = 0.199 ± 0.250 kJ/mol	Kovacs 2005, Atkinson 1999, 3rd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HBr (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
99.8	Bromoniumyl	[HBr]+ (g)	1098.16	1090.31	± 0.12	kJ/mol	80.9114 ± 0.0010	12258-64-9*0
91.5	Hydrogen bromide	HBr (aq, 2570 H2O)		-120.24	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*952
91.4	Hydrogen bromide	HBr (aq, 3000 H2O)		-120.26	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
91.3	Hydrogen bromide	HBr (aq, 2000 H2O)		-120.21	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*841
91.3	Hydrogen bromide	HBr (aq, 1500 H2O)		-120.17	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*840
91.3	Hydrogen bromide	HBr (aq, 800 H2O)		-120.07	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*837
91.3	Hydrogen bromide	HBr (aq, 500 H2O)		-119.98	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*833
91.3	Hydrogen bromide	HBr (aq, 5000 H2O)		-120.31	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*844
91.3	Hydrogen bromide	HBr (aq, 600 H2O)		-120.01	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*834
91.3	Hydrogen bromide	HBr (aq, 20000 H2O)		-120.40	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*852

Most Influential reactions involving HBr (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
0.996	7245.1	Br2 (g) + CH2F2 (g) → HBr (g) + CHF2Br (g)	Δ_rH°(298.15 K) = -9.54 ± 0.07 kcal/mol	Okafo 1974, as quoted by Cox 1970
0.962	6052.3	CH3Br (g) + HCl (g) → CH3Cl (g) + HBr (g)	Δ_rG°(449.3 K) = 10.036 ± 0.019 kJ/mol	Bak 1948, 3rd Law
0.925	1129.1	HBr (g) → HBr (aq, 2570 H2O)	Δ_rH°(298.15 K) = -20.286 ± 0.012 kcal/mol	Vanderzee 1963
0.830	6377.1	CH2CH2 (g) + HBr (g) → CH3CH2Br (g)	Δ_rG°(546 K) = -8.340 ± 0.203 kJ/mol	Lane 1953, 3rd Law
0.804	6126.1	Br2 (g) + CHCl3 (g) → HBr (g) + CCl3Br (g)	Δ_rH°(298.15 K) = -1.41 ± 0.10 kcal/mol	Mendenhall 1973, as quoted by Pedley 1986
0.750	4175.4	CH3CO (g) + HBr (g) → CH3CHO (g) + Br (g)	Δ_rG°(298.15 K) = 0.199 ± 0.250 kJ/mol	Kovacs 2005, Atkinson 1999, 3rd Law
0.527	6131.1	CHBr3 (g) + Br2 (g) → CBr4 (g) + HBr (g)	Δ_rG°(588.3 K) = 3.27 ± 1.00 kJ/mol	King 1971, 3rd Law
0.511	1202.4	[HBr]- (g) → HBr (g)	Δ_rH°(0 K) = -0.247 ± 0.061 eV	Ruscic G4
0.472	7282.1	CH3CHBr2 (g) → CH2CHBr (g) + HBr (g)	Δ_rH°(298.15 K) = 16.8 ± 0.6 kcal/mol	Levanova 1970, 2nd Law
0.263	1202.3	[HBr]- (g) → HBr (g)	Δ_rH°(0 K) = -0.224 ± 0.085 eV	Ruscic G3X
0.234	1199.1	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 94098.9 ± 1 cm-1	Wales 1996
0.234	1199.3	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 94098.3 ± 1 cm-1	Irrgang 1996a
0.234	1199.4	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 94099.75 ± 1 cm-1	Irrgang 1996
0.234	1199.2	HBr (g) → [HBr]+ (g)	Δ_rH°(0 K) = 94098.7 ± 1 cm-1	Wales 1996
0.224	1202.5	[HBr]- (g) → HBr (g)	Δ_rH°(0 K) = -0.190 ± 0.092 eV	Ruscic CBS-n
0.209	1249.10	HOBr (g) + HCl (g) → HOCl (g) + HBr (g)	Δ_rH°(0 K) = 9.94 ± 0.25 kcal/mol	Trogolo 2015, est unc
0.135	1207.1	[HBrH]+ (g) + HCl (g) → [HClH]+ (g) + HBr (g)	Δ_rH°(298.15 K) = 6.0 ± 2 kcal/mol	Tichy 1989, 2nd Law, est unc
0.123	1209.1	[HBrH]+ (g) + CO (g) → [HCO]+ (g) + HBr (g)	Δ_rH°(300 K) = -2.0 ± 2 kcal/mol	Tichy 1989, 2nd Law, est unc
0.122	1205.4	[HBrH]+ (g) → HBr (g) + H+ (g)	Δ_rH°(0 K) = 137.95 ± 2.00 kcal/mol	Ruscic G4
0.097	2027.2	[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

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.