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].

Dibromophosgene

Formula: CBr2O (l)

CAS RN: 593-95-3

ATcT ID: 593-95-3*590

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
	-144.33	± 0.95	kJ/mol

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

The 2 contributors listed below account for 93.4% of the provenance of Δ_fH° of CBr2O (l).

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
47.6	6453.1	CBr2O (l) → CBr2O (g)	Δ_rH°(298.15 K) = 7.40 ± 0.30 kcal/mol	Anthoney 1970, as quoted by Pedley 1986
45.7	6454.1	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

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CBr2O (l)

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
22.1	Dibromophosgene	CBr2O (g)	-97.98	-113.92	± 0.37	kJ/mol	187.8181 ± 0.0022	593-95-3*0
15.5	Hydrogen bromide	HBr (aq, 5000 H2O)		-120.65	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*844
15.5	Hydrogen bromide	HBr (aq, 3000 H2O)		-120.60	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*842
15.5	Hydrogen bromide	HBr (aq, 7000 H2O)		-120.68	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*846
15.5	Hydrogen bromide	HBr (aq, 20000 H2O)		-120.74	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*852
15.5	Hydrogen bromide	HBr (aq, 150 H2O)		-120.01	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*829
15.5	Hydrogen bromide	HBr (aq, 400 H2O)		-120.27	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*832
15.5	Hydrogen bromide	HBr (aq, 800 H2O)		-120.40	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*837
15.5	Hydrogen bromide	HBr (aq, 600 H2O)		-120.35	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*834
15.5	Hydrogen bromide	HBr (aq, 100 H2O)		-119.85	± 0.14	kJ/mol	80.9119 ± 0.0010	10035-10-6*828

Most Influential reactions involving CBr2O (l)

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
0.557	6453.1	CBr2O (l) → CBr2O (g)	Δ_rH°(298.15 K) = 7.40 ± 0.30 kcal/mol	Anthoney 1970, as quoted by Pedley 1986
0.496	6454.1	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

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.