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].

Dibromophosgene

Formula: CBr2O (g)

CAS RN: 593-95-3

ATcT ID: 593-95-3*0

SMILES: O=C(Br)Br

SMILES: C(Br)(Br)=O

InChI: InChI=1S/CBr2O/c2-1(3)4

InChIKey: MOIPGXQKZSZOQX-UHFFFAOYSA-N

Hills Formula: C1Br2O1

2D Image:

Aliases: CBr2O; Dibromophosgene; Carbonyl dibromide; Bromophosgene; Carbonyl bromide; Dibromocarbonyl; Bromocarbonyl; Carbonic dibromide; Carbonic bromide; Bromoformyl bromide; Dibromooxomethane; Dibromoformaldehyde; Carbon oxybromide; Carbon oxydibromide; Dichlorooxomethane; Carbon bromide oxide; Carbon dibromide oxide; Br2C=O; COBr2; Carbinic bromide

Relative Molecular Mass: 187.8181 ± 0.0022

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-97.92	-113.86	± 0.37	kJ/mol

3D Image of CBr2O (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CBr2O (g)

The 3 contributors listed below account for 93.0% of the provenance of Δ_fH° of CBr2O (g).

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
81.3	6797.3	CO (g) + Br2 (g) → CBr2O (g)	Δ_rG°(444 K) = 6.169 ± 0.088 kcal/mol	Dunning 1972, 3rd Law
8.0	1108.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
3.5	6797.6	CO (g) + Br2 (g) → CBr2O (g)	Δ_rG°(315 K) = 1.68 ± 0.42 kcal/mol	Schumacher 1931, 3rd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CBr2O (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
29.4	Dibromine	Br2 (g)	45.70	30.90	± 0.11	kJ/mol	159.8080 ± 0.0020	7726-95-6*0
29.4	Bromine atom	Br (g)	117.925	111.863	± 0.055	kJ/mol	79.90400 ± 0.00100	10097-32-2*0
29.4	Bromine atom	Br (g, 2P3/2)	117.925	111.863	± 0.055	kJ/mol	79.90400 ± 0.00100	10097-32-2*1
29.4	Bromine atom	Br (g, 2P1/2)	162.010	155.947	± 0.055	kJ/mol	79.90400 ± 0.00100	10097-32-2*2
29.4	Bromide	Br- (g)	-206.612	-212.674	± 0.055	kJ/mol	79.90455 ± 0.00100	24959-67-9*0
29.2	Bromanylium	Br+ (g)	1257.786	1251.723	± 0.056	kJ/mol	79.90345 ± 0.00100	22541-56-6*0
27.5	Bromochlorane	BrCl (g)	21.891	14.447	± 0.059	kJ/mol	115.3567 ± 0.0013	13863-41-7*0
24.4	Iodine monobromide	IBr (g)	49.727	40.780	± 0.066	kJ/mol	206.8085 ± 0.0010	7789-33-5*0
21.9	Dibromophosgene	CBr2O (l)		-143.98	± 0.95	kJ/mol	187.8181 ± 0.0022	593-95-3*590
14.3	Diatomic bromine cation	[Br2]+ (g)	1060.34	1045.39	± 0.23	kJ/mol	159.8075 ± 0.0020	12595-71-0*0

Most Influential reactions involving CBr2O (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
0.897	6797.3	CO (g) + Br2 (g) → CBr2O (g)	Δ_rG°(444 K) = 6.169 ± 0.088 kcal/mol	Dunning 1972, 3rd Law
0.555	6799.1	CBr2O (l) → CBr2O (g)	Δ_rH°(298.15 K) = 7.40 ± 0.30 kcal/mol	Anthoney 1970, as quoted by Pedley 1986
0.039	6797.6	CO (g) + Br2 (g) → CBr2O (g)	Δ_rG°(315 K) = 1.68 ± 0.42 kcal/mol	Schumacher 1931, 3rd Law
0.015	6798.3	CBr2O (g) + 2 Cl (g) → CCl2O (g) + 2 Br (g)	Δ_rH°(0 K) = -29.72 ± 0.8 kcal/mol	Dixon 2000, est unc
0.007	6796.4	CBr2O (g) → C (g) + O (g) + 2 Br (g)	Δ_rH°(0 K) = 308.04 ± 1.0 kcal/mol	Dixon 2000
0.006	6798.2	CBr2O (g) + 2 Cl (g) → CCl2O (g) + 2 Br (g)	Δ_rH°(0 K) = -28.86 ± 1.3 kcal/mol	Ruscic G4
0.002	6796.3	CBr2O (g) → C (g) + O (g) + 2 Br (g)	Δ_rH°(0 K) = 309.89 ± 1.60 kcal/mol	Ruscic G4
0.001	6798.1	CBr2O (g) + 2 Cl (g) → CCl2O (g) + 2 Br (g)	Δ_rH°(0 K) = -26.52 ± 1.4 (×2.089) kcal/mol	Ruscic G3X
0.001	6797.2	CO (g) + Br2 (g) → CBr2O (g)	Δ_rH°(444 K) = -8.09 ± 2.55 kcal/mol	Dunning 1972, 2nd Law
0.000	6796.2	CBr2O (g) → C (g) + O (g) + 2 Br (g)	Δ_rH°(0 K) = 312.28 ± 1.72 (×2.044) kcal/mol	Ruscic G3X
0.000	6797.5	CO (g) + Br2 (g) → CBr2O (g)	Δ_rH°(315 K) = -6.80 ± 4.62 kcal/mol	Schumacher 1931, 2nd Law

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.