Selected ATcT [1, 2] enthalpy of formation based on version 1.122b of the Thermochemical Network [3] This version of ATcT results was generated from an expansion of version 1.122 [4][5] to include the best possible isomerization of HCN and HNC [6].
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Species Name |
Formula |
Image |
ΔfH°(0 K) |
ΔfH°(298.15 K) |
Uncertainty |
Units |
Relative Molecular Mass |
ATcT ID |
Hydrogen bromide | HBr (g) | | -27.81 | -35.66 | ± 0.16 | kJ/mol | 80.9119 ± 0.0010 | 10035-10-6*0 |
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Representative Geometry of HBr (g) |
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spin ON spin OFF |
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Top contributors to the provenance of ΔfH° of HBr (g)The 20 contributors listed below account only for 61.2% of the provenance of ΔfH° of HBr (g). A total of 227 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.
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Contribution (%) | TN ID | Reaction | Measured Quantity | Reference | 7.3 | 752.2 | Br2 (cr,l) → Br2 (g)  | ΔrH°(298.15 K) = 7.386 ± 0.027 kcal/mol | Hildenbrand 1958 | 7.2 | 800.1 | Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)  | ΔrH°(298.15 K) = -91.29 ± 0.40 (×2.768) kJ/mol | Johnson 1963, as quoted by CODATA Key Vals | 7.2 | 800.2 | Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)  | ΔrH°(298.15 K) = -91.29 ± 0.80 (×1.384) kJ/mol | Sunner 1964, as quoted by CODATA Key Vals | 6.7 | 803.1 | [HBr]+ (g) → H (g) + Br+ (g)  | ΔrH°(0 K) = 31394.5 ± 20 (×2.229) cm-1 | Haugh 1971, Norling 1935 | 3.5 | 780.1 | 1/2 H2 (g) + 1/2 Br2 (cr,l) → HBr (aq)  | ΔrG°(298.15 K) = -102.81 ± 0.80 kJ/mol | Jones 1934, as quoted by CODATA Key Vals | 2.9 | 778.1 | 1/2 H2 (g) + 1/2 Br2 (g) → HBr (g)  | ΔrH°(376.15 K) = -12.470 ± 0.170 (×1.139) kcal/mol | Lacher 1956a, Lacher 1956 | 2.7 | 771.12 | HBr (g) → H (g) + Br (g)  | ΔrH°(0 K) = 86.47 ± 0.2 kcal/mol | Feller 2008 | 2.7 | 772.6 | HBr (g) + Cl (g) → HCl (g) + Br (g)  | ΔrH°(0 K) = -15.68 ± 0.2 kcal/mol | Feller 2008 | 2.7 | 887.1 | HI (g) + Br (g) → HBr (g) + I (g)  | ΔrH°(0 K) = -16.14 ± 0.2 kcal/mol | Feller 2008 | 2.3 | 3739.2 | CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)  | ΔrH°(0 K) = 11.130 ± 0.005 eV | Baer 2000 | 2.2 | 800.3 | Cl2 (g) + 2 Br- (aq) → Br2 (cr,l) + 2 Cl- (aq)  | ΔrH°(298.15 K) = -91.55 ± 2.00 kJ/mol | Thomsen 1882, as quoted by CODATA Key Vals | 2.2 | 803.3 | [HBr]+ (g) → H (g) + Br+ (g)  | ΔrH°(0 K) = 31358 ± 15 (×5.187) cm-1 | Penno 1998, Norling 1935, est unc | 2.1 | 891.1 | Br2 (cr,l) + 3 I- (aq) → [I3]- (aq) + 2 Br- (aq)  | ΔrH°(298.15 K) = -29.355 ± 0.364 kcal/mol | Wu 1963 | 2.0 | 1666.1 | CH4 (g) + Br (g) → CH3 (g) + HBr (g)  | ΔrH°(0 K) = 5929 ± 80 cm-1 | Czako 2013 | 1.5 | 2212.2 | HCO (g) + HBr (g) → H2CO (g) + Br (g)  | ΔrG°(385 K) = 6.79 ± 0.64 (×1.756) kJ/mol | Becerra 1997, Nava 1981, 3rd Law, note unc | 1.2 | 3407.3 | CH3Br (g) + HBr (g) → Br2 (g) + CH4 (g)  | ΔrG°(712.2 K) = 35.8 ± 1.6 (×1.242) kJ/mol | Ferguson 1973, 3rd Law | 1.2 | 3405.1 | CH3Br (g) → [CH3]+ (g) + Br (g)  | ΔrH°(0 K) = 12.834 ± 0.002 (×4.088) eV | Song 2001 | 1.0 | 3872.1 | COBr2 (l) + H2O (cr,l) → CO2 (g) + 2 HBr (aq, 5000 H2O)  | ΔrH°(298.15 K) = -49.06 ± 0.32 kcal/mol | Anthoney 1970, as quoted by Pedley 1986 | 0.9 | 3871.1 | COBr2 (l) → COBr2 (g)  | ΔrH°(298.15 K) = 7.40 ± 0.30 kcal/mol | Anthoney 1970, as quoted by Pedley 1986 | 0.9 | 3739.1 | CH3CH2Br (g) → [CH3CH2]+ (g) + Br (g)  | ΔrH°(0 K) = 11.133 ± 0.008 eV | Borkar 2010 |
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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.
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Correlation Coefficent (%) | Species Name | Formula | Image | ΔfH°(0 K) | ΔfH°(298.15 K) | Uncertainty | Units | Relative Molecular Mass | ATcT ID | 99.9 | Bromoniumyl | [HBr]+ (g) | | 1097.86 | 1090.01 | ± 0.16 | kJ/mol | 80.9114 ± 0.0010 | 12258-64-9*0 | 95.1 | Hydrogen bromide | HBr (aq, 2570 H2O) | | | -120.54 | ± 0.16 | kJ/mol | 80.9119 ± 0.0010 | 10035-10-6*952 | 95.0 | Hydrogen bromide | HBr (aq, 2000 H2O) | | | -120.51 | ± 0.16 | kJ/mol | 80.9119 ± 0.0010 | 10035-10-6*841 | 95.0 | Hydrogen bromide | HBr (aq, 3000 H2O) | | | -120.56 | ± 0.16 | kJ/mol | 80.9119 ± 0.0010 | 10035-10-6*842 | 95.0 | Bromide | Br- (aq) | | | -120.80 | ± 0.16 | kJ/mol | 79.90455 ± 0.00100 | 24959-67-9*800 | 95.0 | Hydrogen bromide | HBr (aq) | | | -120.80 | ± 0.16 | kJ/mol | 80.9119 ± 0.0010 | 10035-10-6*800 | 95.0 | Hydrogen bromide | HBr (aq, 1000 H2O) | | | -120.41 | ± 0.16 | kJ/mol | 80.9119 ± 0.0010 | 10035-10-6*839 | 94.9 | Hydrogen bromide | HBr (aq, 5000 H2O) | | | -120.61 | ± 0.16 | kJ/mol | 80.9119 ± 0.0010 | 10035-10-6*844 | 94.9 | Hydrogen bromide | HBr (aq, 600 H2O) | | | -120.32 | ± 0.16 | kJ/mol | 80.9119 ± 0.0010 | 10035-10-6*834 | 87.9 | Ammonium bromide | (NH4)Br (cr) | | -253.56 | -270.14 | ± 0.17 | kJ/mol | 97.9425 ± 0.0010 | 12124-97-9*510 |
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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.
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Influence Coefficient | TN ID | Reaction | Measured Quantity | Reference | 0.997 | 4081.1 | Br2 (g) + CH2F2 (g) → HBr (g) + CHF2Br (g)  | ΔrH°(298.15 K) = -9.54 ± 0.07 kcal/mol | Okafo 1974, as quoted by Cox 1970 | 0.961 | 3409.3 | CH3Br (g) + HCl (g) → CH3Cl (g) + HBr (g)  | ΔrG°(449.3 K) = 10.036 ± 0.019 kJ/mol | Bak 1948, 3rd Law | 0.938 | 784.1 | HBr (g) → HBr (aq, 2570 H2O)  | ΔrH°(298.15 K) = -20.286 ± 0.012 kcal/mol | Vanderzee 1963 | 0.890 | 3482.1 | Br2 (g) + CCl3H (g) → HBr (g) + CCl3Br (g)  | ΔrH°(298.15 K) = -1.41 ± 0.10 kcal/mol | Mendenhall 1973, as quoted by Pedley 1986 | 0.885 | 2824.4 | CH3CO (g) + HBr (g) → CH3CHO (g) + Br (g)  | ΔrG°(298.15 K) = 0.199 ± 0.250 kJ/mol | Kovacs 2005, Atkinson 1999, 3rd Law | 0.869 | 3738.1 | C2H4 (g) + HBr (g) → CH3CH2Br (g)  | ΔrG°(546 K) = -8.340 ± 0.203 kJ/mol | Lane 1953, 3rd Law | 0.451 | 1439.2 | [NO3]- (g) + HBr (g) → Br- (g) + HNO3 (g)  | ΔrH°(391 K) = -1.03 ± 0.21 kcal/mol | Davidson 1977, 2nd Law | 0.234 | 802.2 | HBr (g) → [HBr]+ (g)  | ΔrH°(0 K) = 94098.7 ± 1 cm-1 | Wales 1996 | 0.234 | 802.4 | HBr (g) → [HBr]+ (g)  | ΔrH°(0 K) = 94099.75 ± 1 cm-1 | Irrgang 1996 | 0.234 | 802.3 | HBr (g) → [HBr]+ (g)  | ΔrH°(0 K) = 94098.3 ± 1 cm-1 | Irrgang 1996a | 0.234 | 802.1 | HBr (g) → [HBr]+ (g)  | ΔrH°(0 K) = 94098.9 ± 1 cm-1 | Wales 1996 | 0.166 | 1439.1 | [NO3]- (g) + HBr (g) → Br- (g) + HNO3 (g)  | ΔrH°(0 K) = -0.045 ± 0.015 eV | Ferguson 1972b | 0.096 | 808.5 | [HBrH]+ (g) + HCl (g) → [HClH]+ (g) + HBr (g)  | ΔrH°(0 K) = 4.84 ± 1.0 kcal/mol | Ruscic G4 | 0.094 | 1439.3 | [NO3]- (g) + HBr (g) → Br- (g) + HNO3 (g)  | ΔrG°(391 K) = 0.76 ± 0.45 (×1.022) kcal/mol | Davidson 1977, 3rd Law | 0.092 | 807.4 | [HBrH]+ (g) + HF (g) → [HFH]+ (g) + HBr (g)  | ΔrH°(0 K) = 22.73 ± 1.0 kcal/mol | Ruscic G4 | 0.081 | 809.4 | [HBrH]+ (g) + H2O (g) → HBr (g) + [H3O]+ (g)  | ΔrH°(0 K) = -25.48 ± 1.0 kcal/mol | Ruscic G4 | 0.079 | 3368.1 | CI4 (g) + 4 HBr (g) → CBr4 (g) + 4 HI (g)  | ΔrH°(0 K) = 2.91 ± 1.3 kcal/mol | Ruscic unpub | 0.073 | 3629.1 | CF3H (g) + Br (g) → CF3 (g) + HBr (g)  | ΔrH°(298.15 K) = 18.89 ± 0.5 kcal/mol | Syverud 1969, Arthur 1969, Amphlett 1968 | 0.071 | 3368.2 | CI4 (g) + 4 HBr (g) → CBr4 (g) + 4 HI (g)  | ΔrH°(0 K) = 2.78 ± 1.1 (×1.242) kcal/mol | Ruscic unpub | 0.071 | 3368.3 | CI4 (g) + 4 HBr (g) → CBr4 (g) + 4 HI (g)  | ΔrH°(0 K) = 2.77 ± 1.2 (×1.139) kcal/mol | Ruscic unpub |
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References
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1
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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]
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2
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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]
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3
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B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.122b of the Thermochemical Network (2016); available at ATcT.anl.gov |
4
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B. Ruscic,
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry.
J. Phys. Chem. A 119, 7810-7837 (2015)
[DOI: 10.1021/acs.jpca.5b01346]
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5
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S. J. Klippenstein, L. B. Harding, and B. Ruscic,
Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.
J. Phys. Chem. A 121, 6580-6602 (2017)
[DOI: 10.1021/acs.jpca.7b05945]
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6
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T. L. Nguyen, J. H. Baraban, B. Ruscic, and J. F. Stanton,
On the HCN – HNC Energy Difference.
J. Phys. Chem. A 119, 10929-10934 (2015)
[DOI: 10.1021/acs.jpca.5b08406]
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7
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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]
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Formula
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The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.
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Uncertainties
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The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [7]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.0005 kJ/mol.
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Website Functionality Credits
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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/.
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Acknowledgement
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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.
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