Selected ATcT [1, 2] enthalpy of formation based on version 1.122g of the Thermochemical Network [3]

This version of ATcT results was generated from an expansion of version 1.122e [4] to include results centered on the determination of the appearance energy of CH₃⁺ from CH₄. [5].

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Hydrogen bromide	HBr (aq, 5000 H2O)			-120.78	± 0.15	kJ/mol	80.9119 ± 0.0010	10035-10-6*844

Top contributors to the provenance of Δ_fH° of HBr (aq, 5000 H2O)

The 20 contributors listed below account only for 67.0% of the provenance of Δ_fH° of HBr (aq, 5000 H2O).
A total of 180 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
12.8	994.1	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.40 (×1.957) kJ/mol	Johnson 1963, as quoted by CODATA Key Vals
12.3	994.2	Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)	Δ_rH°(298.15 K) = -91.29 ± 0.80 kJ/mol	Sunner 1964, as quoted by CODATA Key Vals
6.7	946.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
4.7	978.1	HBr (g) → HBr (aq, 2570 H2O)	Δ_rH°(298.15 K) = -20.286 ± 0.012 kcal/mol	Vanderzee 1963
4.3	1004.1	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31394.5 ± 20 (×2.327) cm-1	Haugh 1971, Norling 1935
3.1	974.1	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
2.6	972.1	1/2 H2 (g) + 1/2 Br2 (g) → HBr (g)	Δ_rH°(376.15 K) = -12.470 ± 0.170 kcal/mol	Lacher 1956a, Lacher 1956
2.4	4360.1	CH3Br (g) → [CH3]+ (g) + Br (g)	Δ_rH°(0 K) = 12.834 ± 0.002 eV	Song 2001
1.9	994.3	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
1.9	965.12	HBr (g) → H (g) + Br (g)	Δ_rH°(0 K) = 86.47 ± 0.2 kcal/mol	Feller 2008
1.9	966.6	HBr (g) + Cl (g) → HCl (g) + Br (g)	Δ_rH°(0 K) = -15.68 ± 0.2 kcal/mol	Feller 2008
1.8	1090.1	HI (g) + Br (g) → HBr (g) + I (g)	Δ_rH°(0 K) = -16.14 ± 0.2 kcal/mol	Feller 2008
1.8	1102.1	Br2 (cr,l) + 3 I- (aq) → [I3]- (aq) + 2 Br- (aq)	Δ_rH°(298.15 K) = -29.355 ± 0.364 kcal/mol	Wu 1963
1.6	4687.1	CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)	Δ_rH°(0 K) = 11.130 ± 0.005 eV	Baer 2000
1.4	1913.1	CH4 (g) + Br (g) → CH3 (g) + HBr (g)	Δ_rH°(0 K) = 5929 ± 80 cm-1	Czako 2013
1.3	1004.3	[HBr]+ (g) → H (g) + Br+ (g)	Δ_rH°(0 K) = 31358 ± 15 (×5.536) cm-1	Penno 1998, Norling 1935, est unc
1.1	4344.1	CH3Cl (g) + 3/2 O2 (g) → CO2 (g) + H2O (cr,l) + HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -764.00 ± 0.50 (×1.576) kJ/mol	Fletcher 1971
0.9	4852.1	CBr2O (l) + H2O (cr,l) → CO2 (g) + 2 HBr (aq, 5000 H2O)	Δ_rH°(298.15 K) = -49.06 ± 0.32 kcal/mol	Anthoney 1970, as quoted by Pedley 1986
0.8	2539.2	HCO (g) + HBr (g) → CH2O (g) + Br (g)	Δ_rG°(385 K) = 6.79 ± 0.64 (×1.915) kJ/mol	Becerra 1997, Nava 1981, 3rd Law, note unc
0.8	4686.1	CH2CH2 (g) + HBr (g) → CH3CH2Br (g)	Δ_rG°(546 K) = -8.340 ± 0.203 kJ/mol	Lane 1953, 3rd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HBr (aq, 5000 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°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
99.8	Hydrogen bromide	HBr (aq, 3000 H2O)		-120.72	± 0.15	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
99.7	Hydrogen bromide	HBr (aq, 2000 H2O)		-120.67	± 0.15	kJ/mol	80.9119 ± 0.0010	10035-10-6*841
99.7	Hydrogen bromide	HBr (aq, 2570 H2O)		-120.71	± 0.15	kJ/mol	80.9119 ± 0.0010	10035-10-6*952
99.7	Hydrogen bromide	HBr (aq)		-120.96	± 0.15	kJ/mol	80.9119 ± 0.0010	10035-10-6*800
99.7	Bromide	Br- (aq)		-120.96	± 0.15	kJ/mol	79.90455 ± 0.00100	24959-67-9*800
99.6	Hydrogen bromide	HBr (aq, 1000 H2O)		-120.58	± 0.15	kJ/mol	80.9119 ± 0.0010	10035-10-6*839
99.5	Hydrogen bromide	HBr (aq, 600 H2O)		-120.48	± 0.15	kJ/mol	80.9119 ± 0.0010	10035-10-6*834
93.8	Hydrogen bromide	HBr (g)	-27.97	-35.82	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*0
93.7	Bromoniumyl	[HBr]+ (g)	1097.70	1089.85	± 0.14	kJ/mol	80.9114 ± 0.0010	12258-64-9*0
90.5	Ammonium bromide	(NH4)Br (cr)	-253.72	-270.30	± 0.16	kJ/mol	97.9425 ± 0.0010	12124-97-9*510

Most Influential reactions involving HBr (aq, 5000 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
0.834	992.1	HBr (aq, 3000 H2O) → HBr (aq, 5000 H2O)	Δ_rH°(298.15 K) = -0.012 ± 0.002 kcal/mol	Parker 1965, NBS TN270, NBS Tables 1989
0.498	4852.1	CBr2O (l) + H2O (cr,l) → CO2 (g) + 2 HBr (aq, 5000 H2O)	Δ_rH°(298.15 K) = -49.06 ± 0.32 kcal/mol	Anthoney 1970, as quoted by Pedley 1986
0.339	988.2	HBr (aq, 5000 H2O) → HBr (aq)	Δ_rH°(298.15 K) = -0.044 ± 0.004 kcal/mol	Parker 1965, NBS TN270, NBS Tables 1989

References (for your convenience, also available in RIS and BibTex format)

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. 1.122g of the Thermochemical Network (2019); available at ATcT.anl.gov
4		J. P. Porterfield, D. H. Bross, B. Ruscic, J. H. Thorpe, T. L. Nguyen, J. H. Baraban, J. F. Stanton, J. W. Daily, and G. B. Ellison, Thermal Decomposition of Potential Ester Biofuels, Part I: Methyl Acetate and Methyl Butanoate. J. Chem. Phys. A 121, 4658-4677 (2017) [DOI: 10.1021/acs.jpca.7b02639] (Veronica Vaida Festschrift)
5		Y.-C. Chang, B. Xiong, D. H. Bross, B. Ruscic, and C. Y. Ng, A Vacuum Ultraviolet laser Pulsed Field Ionization-Photoion Study of Methane (CH4): Determination of the Appearance Energy of Methylium From Methane with Unprecedented Precision and the Resulting Impact on the Bond Dissociation Energies of CH4 and CH4+. Phys. Chem. Chem. Phys. 19, 9592-9605 (2017) [DOI: 10.1039/c6cp08200a] (part of 2017 PCCP Hot Articles collection)
6		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]

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 [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.

Selected ATcT [1, 2] enthalpy of formation based on version 1.122g of the Thermochemical Network [3]

Top contributors to the provenance of ΔfH° of HBr (aq, 5000 H2O)

Top 10 species with enthalpies of formation correlated to the ΔfH° of HBr (aq, 5000 H2O)

Most Influential reactions involving HBr (aq, 5000 H2O)

Top contributors to the provenance of Δ_fH° of HBr (aq, 5000 H2O)

Top 10 species with enthalpies of formation correlated to the Δ_fH° of HBr (aq, 5000 H2O)