Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Bromo hypobromite

Formula: BrOBr (g)

CAS RN: 21308-80-5

ATcT ID: 21308-80-5*0

SMILES: BrOBr

InChI: InChI=1S/Br2O/c1-3-2

InChIKey: HJCMMOODWZOXML-UHFFFAOYSA-N

Hills Formula: Br2O1

2D Image:

Aliases: BrOBr; Bromo hypobromite; Dibromine monoxide

Relative Molecular Mass: 175.8074 ± 0.0020

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
120.9	104.4	± 1.2	kJ/mol

3D Image of BrOBr (g)

spin ON spin OFF

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

The 20 contributors listed below account only for 89.3% of the provenance of Δ_fH° of BrOBr (g).
A total of 22 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
26.8	1234.1	BrOBr (g) + H2O (g) → 2 HOBr (g)	Δ_rG°(298.15 K) = 9.70 ± 1.2 kJ/mol	Hassanzadeh 1997, Orlando 1995
8.0	1232.4	BrOBr (g) → 2 Br (g) + O (g)	Δ_rH°(0 K) = 85.54 ± 1.0 kcal/mol	Grant 2010
8.0	1214.3	BrO (g) → [BrO]+ (g)	Δ_rH°(0 K) = 241.1 ± 0.8 kcal/mol	Francisco 1998
7.4	1256.1	HOBr (g) + Cl (g) → BrCl (g) + OH (g)	Δ_rG°(298.15 K) = -10.14 ± 1.04 kJ/mol	Loewenstein 1984, Kukui 1996, Monks 1993a, Loewenstein 1984
7.1	1245.10	HOBr (g) + HCl (g) → HOCl (g) + HBr (g)	Δ_rH°(0 K) = 9.94 ± 0.25 kcal/mol	Trogolo 2015, est unc
5.2	1236.4	BrBrO (g) → 2 Br (g) + O (g)	Δ_rH°(0 K) = 71.36 ± 1.0 kcal/mol	Grant 2010
3.7	1238.7	HOBr (g) → H (g) + O (g) + Br (g)	Δ_rH°(0 K) = 151.19 ± 0.35 kcal/mol	Trogolo 2015, est unc
3.7	1242.6	H2O (g) + Br (g) → HOBr (g) + H (g)	Δ_rH°(0 K) = 68.26 ± 0.35 kcal/mol	Trogolo 2015, est unc
3.6	1233.4	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 25.16 ± 1.0 kcal/mol	Grant 2010
2.5	1235.1	BrOBr (g) → [BrO]+ (g) + Br (g)	Δ_rH°(0 K) = 11.778 ± 0.014 eV	Thorn 1996a, AE corr
2.2	1234.3	BrOBr (g) + H2O (g) → 2 HOBr (g)	Δ_rH°(0 K) = 3.85 ± 1.0 kcal/mol	Ruscic G4
1.8	1234.2	BrOBr (g) + H2O (g) → 2 HOBr (g)	Δ_rH°(0 K) = 3.48 ± 1.1 kcal/mol	Ruscic G3X
1.8	1214.7	BrO (g) → [BrO]+ (g)	Δ_rH°(0 K) = 10.444 ± 0.073 eV	Ruscic G4
1.2	1238.6	HOBr (g) → H (g) + O (g) + Br (g)	Δ_rH°(0 K) = 151.16 ± 0.60 kcal/mol	Denis 2006, est unc
1.2	1234.5	BrOBr (g) + H2O (g) → 2 HOBr (g)	Δ_rH°(0 K) = 2.3 ± 1.0 (×1.354) kcal/mol	Lee 1995c
1.1	1214.6	BrO (g) → [BrO]+ (g)	Δ_rH°(0 K) = 10.426 ± 0.093 eV	Ruscic G3X
0.9	1214.8	BrO (g) → [BrO]+ (g)	Δ_rH°(0 K) = 10.531 ± 0.099 eV	Ruscic CBS-n
0.7	1233.3	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 26.01 ± 2.16 kcal/mol	Ruscic CBS-n
0.7	1227.4	OBrO (g) + Br (g) → 2 BrO (g)	Δ_rH°(0 K) = -5.84 ± 1.0 kcal/mol	Grant 2010
0.7	1095.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958

Top 10 species with enthalpies of formation correlated to the Δ_fH° of BrOBr (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
63.8	Oxobromonium	[BrO]+ (g)	1139.9	1132.1	± 1.6	kJ/mol	95.9029 ± 0.0010	142315-39-7*0
60.5	Hypobromous acid	HOBr (g)	-51.36	-61.83	± 0.48	kJ/mol	96.9113 ± 0.0010	13517-11-8*0
53.8	Hypobromous acid cation	[HOBr]+ (g)	975.16	964.54	± 0.54	kJ/mol	96.9108 ± 0.0010	154804-02-1*0
46.6	Bromosyl bromide	BrBrO (g)	180.3	164.5	± 2.1	kJ/mol	175.8074 ± 0.0020	68322-97-4*0
10.4	Bromooxidanyl	BrO (g)	131.20	123.66	± 0.28	kJ/mol	95.9034 ± 0.0010	15656-19-6*0
9.4	Hypobromite	[BrO]- (g)	-96.04	-103.52	± 0.54	kJ/mol	95.9039 ± 0.0010	14380-62-2*0
8.8	Bromine atom	Br (g)	117.911	111.848	± 0.056	kJ/mol	79.90400 ± 0.00100	10097-32-2*0
8.8	Bromine atom	Br (g, 2P3/2)	117.911	111.848	± 0.056	kJ/mol	79.90400 ± 0.00100	10097-32-2*1
8.8	Bromine atom	Br (g, 2P1/2)	161.995	155.933	± 0.056	kJ/mol	79.90400 ± 0.00100	10097-32-2*2
-15.5	Bromine dioxide	OBrO (g)	165.6	156.0	± 2.1	kJ/mol	111.9028 ± 0.0012	21255-83-4*0

Most Influential reactions involving BrOBr (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
0.787	1235.1	BrOBr (g) → [BrO]+ (g) + Br (g)	Δ_rH°(0 K) = 11.778 ± 0.014 eV	Thorn 1996a, AE corr
0.667	1234.1	BrOBr (g) + H2O (g) → 2 HOBr (g)	Δ_rG°(298.15 K) = 9.70 ± 1.2 kJ/mol	Hassanzadeh 1997, Orlando 1995
0.306	1237.6	BrBrO (g) → BrOBr (g)	Δ_rH°(0 K) = -14.4 ± 0.8 kcal/mol	Lee 1995c
0.251	1233.4	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 25.16 ± 1.0 kcal/mol	Grant 2010
0.196	1237.4	BrBrO (g) → BrOBr (g)	Δ_rH°(0 K) = -14.18 ± 1.0 kcal/mol	Grant 2010
0.116	1237.2	BrBrO (g) → BrOBr (g)	Δ_rH°(0 K) = -13.39 ± 1.3 kcal/mol	Ruscic G4
0.087	1237.5	BrBrO (g) → BrOBr (g)	Δ_rH°(0 K) = -13.9 ± 1.5 kcal/mol	Grein 2010, est unc
0.081	1232.4	BrOBr (g) → 2 Br (g) + O (g)	Δ_rH°(0 K) = 85.54 ± 1.0 kcal/mol	Grant 2010
0.076	1237.3	BrBrO (g) → BrOBr (g)	Δ_rH°(0 K) = -13.73 ± 1.6 kcal/mol	Ruscic CBS-n
0.054	1234.3	BrOBr (g) + H2O (g) → 2 HOBr (g)	Δ_rH°(0 K) = 3.85 ± 1.0 kcal/mol	Ruscic G4
0.053	1233.3	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 26.01 ± 2.16 kcal/mol	Ruscic CBS-n
0.045	1234.2	BrOBr (g) + H2O (g) → 2 HOBr (g)	Δ_rH°(0 K) = 3.48 ± 1.1 kcal/mol	Ruscic G3X
0.037	1237.1	BrBrO (g) → BrOBr (g)	Δ_rH°(0 K) = -11.91 ± 1.4 (×1.646) kcal/mol	Ruscic G3X
0.031	1233.2	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 28.38 ± 1.60 (×1.756) kcal/mol	Ruscic G4
0.031	1233.1	BrOBr (g) + OBrO (g) → 3 BrO (g)	Δ_rH°(0 K) = 28.41 ± 1.72 (×1.646) kcal/mol	Ruscic G3X
0.030	1234.5	BrOBr (g) + H2O (g) → 2 HOBr (g)	Δ_rH°(0 K) = 2.3 ± 1.0 (×1.354) kcal/mol	Lee 1995c
0.029	1235.3	BrOBr (g) → [BrO]+ (g) + Br (g)	Δ_rH°(0 K) = 11.830 ± 0.073 eV	Ruscic G4
0.017	1235.2	BrOBr (g) → [BrO]+ (g) + Br (g)	Δ_rH°(0 K) = 11.808 ± 0.093 eV	Ruscic G3X
0.010	1235.4	BrOBr (g) → [BrO]+ (g) + Br (g)	Δ_rH°(0 K) = 11.905 ± 0.099 (×1.242) eV	Ruscic CBS-n
0.002	1234.4	BrOBr (g) + H2O (g) → 2 HOBr (g)	Δ_rH°(0 K) = -1.26 ± 1.3 (×3.83) kcal/mol	Ruscic CBS-n

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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		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]
7		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]
8		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 [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.