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

This version of ATcT results was generated from an expansion of version 1.122d [4] to include chemical species related to methyl acetate and methyl formate [5].

Species Name Formula Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
Bromoniumyl[HBr]+ (g)[BrH+]1097.691089.84± 0.15kJ/mol80.9114 ±
0.0010		12258-64-9*0

Representative Geometry of [HBr]+ (g)

spin ON           spin OFF
          

Top contributors to the provenance of ΔfH° of [HBr]+ (g)

The 20 contributors listed below account only for 64.9% of the provenance of ΔfH° of [HBr]+ (g).
A total of 198 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
12.1994.1 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.29 ± 0.40 (×1.915) kJ/molJohnson 1963, as quoted by CODATA Key Vals
11.1994.2 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.29 ± 0.80 kJ/molSunner 1964, as quoted by CODATA Key Vals
7.0946.2 Br2 (cr,l) → Br2 (g) ΔrH°(298.15 K) = 7.386 ± 0.027 kcal/molHildenbrand 1958
5.01004.1 [HBr]+ (g) → H (g) + Br+ (g) ΔrH°(0 K) = 31394.5 ± 20 (×2.327) cm-1Haugh 1971, Norling 1935
3.1972.1 1/2 H2 (g) + 1/2 Br2 (g) → HBr (g) ΔrH°(376.15 K) = -12.470 ± 0.170 kcal/molLacher 1956a, Lacher 1956
2.8974.1 1/2 H2 (g) + 1/2 Br2 (cr,l) → HBr (aq) ΔrG°(298.15 K) = -102.81 ± 0.80 kJ/molJones 1934, as quoted by CODATA Key Vals
2.64334.1 CH3Br (g) → [CH3]+ (g) + Br (g) ΔrH°(0 K) = 12.834 ± 0.002 eVSong 2001
2.2965.12 HBr (g) → H (g) + Br (g) ΔrH°(0 K) = 86.47 ± 0.2 kcal/molFeller 2008
2.2966.6 HBr (g) + Cl (g) → HCl (g) + Br (g) ΔrH°(0 K) = -15.68 ± 0.2 kcal/molFeller 2008
2.21090.1 HI (g) + Br (g) → HBr (g) + I (g) ΔrH°(0 K) = -16.14 ± 0.2 kcal/molFeller 2008
2.04661.1 CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g) ΔrH°(0 K) = 11.130 ± 0.005 eVBaer 2000
1.7994.3 Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq) ΔrH°(298.15 K) = -91.55 ± 2.00 kJ/molThomsen 1882, as quoted by CODATA Key Vals
1.71913.1 CH4 (g) + Br (g) → CH3 (g) + HBr (g) ΔrH°(0 K) = 5929 ± 80 cm-1Czako 2013
1.61102.1 Br2 (cr,l) + 3 I- (aq) → [I3]- (aq) + 2 Br- (aq) ΔrH°(298.15 K) = -29.355 ± 0.364 kcal/molWu 1963
1.51004.3 [HBr]+ (g) → H (g) + Br+ (g) ΔrH°(0 K) = 31358 ± 15 (×5.536) cm-1Penno 1998, Norling 1935, est unc
1.4978.1 HBr (g) → HBr (aq, 2570 H2O) ΔrH°(298.15 K) = -20.286 ± 0.012 kcal/molVanderzee 1963
1.24318.1 CH3Cl (g) + 3/2 O2 (g) → CO2 (g) + H2O (cr,l) + HCl (aq, 600 H2O) ΔrH°(298.15 K) = -764.00 ± 0.50 (×1.682) kJ/molFletcher 1971
1.02539.2 HCO (g) + HBr (g) → CH2O (g) + Br (g) ΔrG°(385 K) = 6.79 ± 0.64 (×1.915) kJ/molBecerra 1997, Nava 1981, 3rd Law, note unc
0.84660.1 CH2CH2 (g) + HBr (g) → CH3CH2Br (g) ΔrG°(546 K) = -8.340 ± 0.203 kJ/molLane 1953, 3rd Law
0.84825.1 CBr2O (l) + H2O (cr,l) → CO2 (g) + 2 HBr (aq, 5000 H2O) ΔrH°(298.15 K) = -49.06 ± 0.32 kcal/molAnthoney 1970, as quoted by Pedley 1986

Top 10 species with enthalpies of formation correlated to the ΔfH° 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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass		 ATcT ID
99.9 Hydrogen bromideHBr (g)Br-27.98-35.83± 0.15kJ/mol80.9119 ±
0.0010		10035-10-6*0
94.0 Hydrogen bromideHBr (aq, 2570 H2O)Br-120.72± 0.15kJ/mol80.9119 ±
0.0010		10035-10-6*952
93.9 Hydrogen bromideHBr (aq, 2000 H2O)Br-120.68± 0.15kJ/mol80.9119 ±
0.0010		10035-10-6*841
93.9 Hydrogen bromideHBr (aq, 3000 H2O)Br-120.73± 0.15kJ/mol80.9119 ±
0.0010		10035-10-6*842
93.9 BromideBr- (aq)[Br-]-120.97± 0.15kJ/mol79.90455 ±
0.00100		24959-67-9*800
93.9 Hydrogen bromideHBr (aq)Br-120.97± 0.15kJ/mol80.9119 ±
0.0010		10035-10-6*800
93.8 Hydrogen bromideHBr (aq, 1000 H2O)Br-120.58± 0.15kJ/mol80.9119 ±
0.0010		10035-10-6*839
93.8 Hydrogen bromideHBr (aq, 5000 H2O)Br-120.78± 0.15kJ/mol80.9119 ±
0.0010		10035-10-6*844
93.7 Hydrogen bromideHBr (aq, 600 H2O)Br-120.49± 0.15kJ/mol80.9119 ±
0.0010		10035-10-6*834
85.5 Ammonium bromide(NH4)Br (cr)[NH4+].[Br-]-253.73-270.31± 0.16kJ/mol97.9425 ±
0.0010		12124-97-9*510

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
0.2341003.1 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94098.9 ± 1 cm-1Wales 1996
0.2341003.3 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94098.3 ± 1 cm-1Irrgang 1996a
0.2341003.2 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94098.7 ± 1 cm-1Wales 1996
0.2341003.4 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94099.75 ± 1 cm-1Irrgang 1996
0.0601004.1 [HBr]+ (g) → H (g) + Br+ (g) ΔrH°(0 K) = 31394.5 ± 20 (×2.327) cm-1Haugh 1971, Norling 1935
0.0581003.5 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 94100.48 ± 2 cm-1Irrgang 1996, Norling 1935, Mank 1995
0.0181004.3 [HBr]+ (g) → H (g) + Br+ (g) ΔrH°(0 K) = 31358 ± 15 (×5.536) cm-1Penno 1998, Norling 1935, est unc
0.0031003.10 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 11.666 ± 0.001 eVMunakata 1987
0.0001003.9 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 11.673 ± 0.002 (×3.152) eVYencha 1998
0.0001003.7 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 11.67 ± 0.01 eVLempka 1968
0.0001003.6 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 11.66 ± 0.02 eVTiedemann 1979
0.0001003.8 HBr (g) → [HBr]+ (g) ΔrH°(0 K) = 11.645 ± 0.005 (×4.362) eVDelwiche 1973
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 21st 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. 1.122e of the Thermochemical Network, Argonne National Laboratory (2019); available at ATcT.anl.gov
4   L. Cheng, J. Gauss, B. Ruscic, P. Armentrout, and J. Stanton,
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for Twenty Molecules.
J. Chem. Theory Comput. 13, 1044-1056 (2017) [DOI: 10.1021/acs.jctc.6b00970]
5   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)
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.