Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Bromide

Formula: Br- (aq)

CAS RN: 24959-67-9

ATcT ID: 24959-67-9*800

SMILES: [Br-]

InChI: InChI=1S/BrH/h1H/p-1

InChIKey: CPELXLSAUQHCOX-UHFFFAOYSA-M

InChI: InChI=1S/Br/q-1

InChIKey: FXWOFHDSFFRUFQ-UHFFFAOYSA-N

Hills Formula: Br1-

2D Image:

Aliases: Br-; Bromide; Bromide ion; Bromide anion; Bromide ion (1-); Perbromide; Perbromide ion; Perbromide anion; Perbromide ion (1-); Bromine atom cation; Bromine atom ion (1-); Bromine cation; Bromine ion (1-); Atomic bromine cation; Atomic bromine ion (1-); Monobromine cation; Monobromine ion (1-)

Relative Molecular Mass: 79.90455 ± 0.00100

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
	-120.50	± 0.12	kJ/mol

Top contributors to the provenance of Δ_fH° of Br- (aq)

The 20 contributors listed below account only for 74.3% of the provenance of Δ_fH° of Br- (aq).
A total of 92 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
21.1	9678.1	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
11.1	1209.1	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31394.5 ± 20 cm-1	Haugh 1971, Norling 1935
9.0	1108.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
8.0	1142.1	HBr (aq, 3000 H2O) → HBr (aq)	Δ_rH°(298.15 K) = -0.239 ± 0.040 kJ/mol	NBS Tables 1989, Parker 1965, NBS TN270
6.1	1138.1	HBr (g) → HBr (aq, 2570 H2O)	Δ_rH°(298.15 K) = -20.286 ± 0.012 kcal/mol	Vanderzee 1963
2.2	1135.1	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
2.1	1209.3	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31358 ± 15 (×3.018) cm-1	Penno 1998, Norling 1935, est unc
1.9	1199.1	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
1.9	1199.2	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
1.4	1199.3	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
1.3	1356.1	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	6290.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 (×2.828) eV	Song 2001
0.9	3106.2	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
0.9	1126.12	HBr (g) → H (g) + Br (g)	Δ_rH°(0 K) = 86.47 ± 0.2 kcal/mol	Feller 2008
0.9	1127.6	HBr (g) + Cl (g) → HCl (g) + Br (g)	Δ_rH°(0 K) = -15.68 ± 0.2 kcal/mol	Feller 2008
0.9	1300.1	HI (g) + Br (g) → HBr (g) + I (g)	Δ_rH°(0 K) = -16.14 ± 0.2 kcal/mol	Feller 2008
0.7	6621.1	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.130 ± 0.005 eV	Baer 2000
0.7	6292.3	CH3Br (g) + HBr (g) → Br2 (g) + CH4 (g)	Δ_rG°(712.2 K) = 35.8 ± 1.6 kJ/mol	Ferguson 1973, 3rd Law
0.6	2402.1	CH4 (g) + Br (g) → CH3 (g) + HBr (g)	Δ_rH°(0 K) = 5929 ± 80 cm-1	Czako 2013
0.6	2049.2	[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 Br- (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	Hydrogen bromide	HBr (aq)	-120.50	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*800
94.5	Hydrogen bromide	HBr (aq, 3000 H2O)	-120.26	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
94.5	Hydrogen bromide	HBr (aq, 100000 H2O)	-120.44	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*861
94.5	Hydrogen bromide	HBr (aq, 500 H2O)	-119.97	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*833
94.5	Hydrogen bromide	HBr (aq, 400 H2O)	-119.93	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*832
94.5	Hydrogen bromide	HBr (aq, 25 H2O)	-118.36	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*819
94.5	Hydrogen bromide	HBr (aq, 300 H2O)	-119.87	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*831
94.5	Hydrogen bromide	HBr (aq, 5000 H2O)	-120.31	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*844
94.5	Hydrogen bromide	HBr (aq, 600 H2O)	-120.01	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*834
94.5	Hydrogen bromide	HBr (aq, 20 H2O)	-118.02	± 0.12	kJ/mol	80.9119 ± 0.0010	10035-10-6*818

Most Influential reactions involving Br- (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	1134.1	HBr (aq) → H+ (aq) + Br- (aq)	Δ_rH°(298.15 K) = 0.000 ± 0.000 kcal/mol	triv
0.999	1207.1	Br2 (aq) + Br- (aq) → [Br3]- (aq)	Δ_rG°(298.15 K) = -7.150 ± 0.025 kJ/mol	Mussini 1966, as quoted by CODATA Key Vals
0.786	1733.5	(NH4)Br (cr) → [NH4]+ (aq) + Br- (aq)	Δ_rG°(298.15 K) = -7.849 ± 0.040 kJ/mol	CODATA Key Vals
0.271	1356.1	Br2 (cr,l) + 3 I- (aq) → [I3]- (aq) + 2 Br- (aq)	Δ_rH°(298.15 K) = -29.355 ± 0.364 kcal/mol	Wu 1963
0.199	1733.3	(NH4)Br (cr) → [NH4]+ (aq) + Br- (aq)	Δ_rG°(298.15 K) = -1.883 ± 0.019 kcal/mol	Shults 1966, Stephenson 1968, est unc
0.020	1199.1	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
0.020	1199.2	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
0.015	1199.3	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
0.004	1733.2	(NH4)Br (cr) → [NH4]+ (aq) + Br- (aq)	Δ_rH°(298.15 K) = 4.007 ± 0.015 (×8.175) kcal/mol	Stephenson 1968
0.004	1733.4	(NH4)Br (cr) → [NH4]+ (aq) + Br- (aq)	Δ_rH°(298.15 K) = 4.01 ± 0.10 (×1.242) kcal/mol	Parker 1965, as quoted by CODATA Key Vals
0.000	1207.2	Br2 (aq) + Br- (aq) → [Br3]- (aq)	Δ_rH°(298.15 K) = -7.53 ± 0.30 (×3.748) kJ/mol	Vasilev 1973, as quoted by CODATA Key Vals

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.