Selected ATcT [1, 2] enthalpy of formation based on version 1.156 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.148 to include species relevant to a recent study of the oxidation of ethylene [4] as well as new measurements that led to refining the thermochemistry of CF and SiF and their cations [5].

Bromotrichloromethane

Formula: CCl3Br (g)

CAS RN: 75-62-7

ATcT ID: 75-62-7*0

SMILES: ClC(Cl)(Cl)Br

SMILES: C(Cl)(Cl)(Cl)Br

InChI: InChI=1S/CBrCl3/c2-1(3,4)5

InChIKey: XNNQFQFUQLJSQT-UHFFFAOYSA-N

Hills Formula: C1Br1Cl3

2D Image:

Aliases: CCl3Br; Bromotrichloromethane; Bromo(trichloro)methane; Monobromotrichloromethane; Trichlorobromomethane; Trichloromonobromomethane; Trichloromethyl bromide; Methane bromide trichloride; Methane trichloride bromide; Methane monobromide trichloride; Methane trichloride monobromide; Carbon bromide trichloride; Carbon trichloride bromide; Carbon monobromide trichloride; Carbon trichloride monobromide; Bromotrichlorocarbon; Monobromotrichlorocarbon; Trichlorobromocarbon; Trichloromonobromocarbon; Perchloromethyl bromide; Bromochloroform

Relative Molecular Mass: 198.2728 ± 0.0030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-29.94	-39.09	± 0.54	kJ/mol

3D Image of CCl3Br (g)

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Top contributors to the provenance of Δ_fH° of CCl3Br (g)

The 20 contributors listed below account only for 70.6% of the provenance of Δ_fH° of CCl3Br (g).
A total of 129 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
31.5	6278.1	Br2 (g) + CHCl3 (g) → HBr (g) + CCl3Br (g)	Δ_rH°(298.15 K) = -1.41 ± 0.10 kcal/mol	Mendenhall 1973, as quoted by Pedley 1986
5.9	6277.1	Br2 (g) + CCl4 (g) → BrCl (g) + CCl3Br (g)	Δ_rH°(298.15 K) = 8.84 ± 0.30 kcal/mol	Mendenhall 1973, as quoted by Pedley 1986
3.5	6383.6	CH2Cl2 (g) + CCl4 (g) → 2 CHCl3 (g)	Δ_rH°(0 K) = -3.11 ± 0.25 kcal/mol	Karton 2017
3.3	6263.8	CHCl3 (g) → C (g) + 3 Cl (g) + H (g)	Δ_rH°(0 K) = 329.79 ± 0.35 kcal/mol	Karton 2017
3.0	5928.1	CCl3 (g) + Br2 (g) → CCl3Br (g) + Br (g)	Δ_rG°(437 K) = -3.5 ± 0.5 kcal/mol	Hudgens 1991, 3rd Law
3.0	6266.5	CHCl3 (g) + 2 H (g) → CH3Cl (g) + 2 Cl (g)	Δ_rH°(0 K) = -41.52 ± 0.30 kcal/mol	Karton 2017
2.6	6664.8	CO2 (g) + CCl4 (g) → 2 CCl2O (g)	Δ_rH°(0 K) = 11.18 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
2.2	5915.6	CCl4 (g) + 4 F (g) → CF4 (g) + 4 Cl (g)	Δ_rH°(0 K) = -160.16 ± 0.30 (×1.114) kcal/mol	Karton 2017
1.9	6402.4	CCl4 (g) + CCl2Br2 (g) → 2 CCl3Br (g)	Δ_rH°(0 K) = 0.13 ± 1.0 kcal/mol	Ruscic G4
1.5	6402.3	CCl4 (g) + CCl2Br2 (g) → 2 CCl3Br (g)	Δ_rH°(0 K) = 0.09 ± 1.1 kcal/mol	Ruscic G3X
1.5	5911.9	CCl4 (g) → C (g) + 4 Cl (g)	Δ_rH°(0 K) = 305.34 ± 0.35 (×1.215) kcal/mol	Karton 2017
1.4	1099.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
1.3	6308.6	CH2Cl2 (g) + Cl (g) → CHCl3 (g) + H (g)	Δ_rH°(0 K) = 21.34 ± 0.30 kcal/mol	Karton 2017
1.3	6382.6	CH3Cl (g) + CCl4 (g) → CH2Cl2 (g) + CHCl3 (g)	Δ_rH°(0 K) = -4.27 ± 0.25 kcal/mol	Karton 2017
1.2	6188.6	CH3Cl (g) + 3 Cl (g) → CCl4 (g) + 3 H (g)	Δ_rH°(0 K) = 65.97 ± 0.30 (×1.189) kcal/mol	Karton 2017
1.1	5913.6	CCl4 (g) + 4 H (g) → CH4 (g) + 4 Cl (g)	Δ_rH°(0 K) = -87.18 ± 0.30 (×1.61) kcal/mol	Karton 2017, Karton 2011, Karton 2006
0.9	6405.4	CCl4 (g) + CBr4 (g) → CCl3Br (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.30 ± 1.0 kcal/mol	Ruscic G4
0.8	6381.6	CH4 (g) + CCl4 (g) → CH3Cl (g) + CHCl3 (g)	Δ_rH°(0 K) = -3.24 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
0.8	6379.7	CH4 (g) + CHCl3 (g) → CH2Cl2 (g) + CH3Cl (g)	Δ_rH°(0 K) = -0.13 ± 0.25 kcal/mol	Karton 2017, Karton 2011, Karton 2007, Karton 2006
0.8	6278.2	Br2 (g) + CHCl3 (g) → HBr (g) + CCl3Br (g)	Δ_rH°(298.15 K) = -0.80 ± 0.13 (×4.655) kcal/mol	Benson 1965, as quoted by Cox 1970

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CCl3Br (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
68.4	Chloroform	CHCl3 (g)	-94.62	-99.52	± 0.40	kJ/mol	119.3767 ± 0.0028	67-66-3*0
63.4	Chloroform	CHCl3 (l)		-130.93	± 0.43	kJ/mol	119.3767 ± 0.0028	67-66-3*590
52.9	Tetrachloromethane	CCl4 (g)	-89.41	-91.58	± 0.42	kJ/mol	153.8215 ± 0.0037	56-23-5*0
52.7	Tetrachloromethane	CCl4 (l)	-104.67	-124.08	± 0.42	kJ/mol	153.8215 ± 0.0037	56-23-5*500
37.0	Dichloromethane	CH2Cl2 (g)	-86.91	-93.77	± 0.34	kJ/mol	84.9320 ± 0.0020	75-09-2*0
33.7	Dichloromethane	CH2Cl2 (l)		-122.77	± 0.37	kJ/mol	84.9320 ± 0.0020	75-09-2*590
28.7	Chloromethane	CH3Cl (g)	-74.72	-82.65	± 0.18	kJ/mol	50.4872 ± 0.0012	74-87-3*0
28.5	Chloromethane cation	[CH3Cl]+ (g)	1014.56	1007.79	± 0.18	kJ/mol	50.4867 ± 0.0012	12538-71-5*0
28.3	Chloromethane	CH3Cl (l)	-106.51	-102.55	± 0.19	kJ/mol	50.4872 ± 0.0012	74-87-3*590
21.8	Bromodichloromethane	CHCl2Br (g)	-34.9	-46.6	± 1.2	kJ/mol	163.8280 ± 0.0022	75-27-4*0

Most Influential reactions involving CCl3Br (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
0.804	6278.1	Br2 (g) + CHCl3 (g) → HBr (g) + CCl3Br (g)	Δ_rH°(298.15 K) = -1.41 ± 0.10 kcal/mol	Mendenhall 1973, as quoted by Pedley 1986
0.200	6406.4	CCl3Br (g) + CBr4 (g) → CCl2Br2 (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.18 ± 1.0 kcal/mol	Ruscic G4
0.184	5928.1	CCl3 (g) + Br2 (g) → CCl3Br (g) + Br (g)	Δ_rG°(437 K) = -3.5 ± 0.5 kcal/mol	Hudgens 1991, 3rd Law
0.165	6406.3	CCl3Br (g) + CBr4 (g) → CCl2Br2 (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.07 ± 1.1 kcal/mol	Ruscic G3X
0.138	6277.1	Br2 (g) + CCl4 (g) → BrCl (g) + CCl3Br (g)	Δ_rH°(298.15 K) = 8.84 ± 0.30 kcal/mol	Mendenhall 1973, as quoted by Pedley 1986
0.132	6403.4	CCl4 (g) + CBr3Cl (g) → CCl2Br2 (g) + CCl3Br (g)	Δ_rH°(0 K) = 0.20 ± 1.0 kcal/mol	Ruscic G4
0.113	6402.4	CCl4 (g) + CCl2Br2 (g) → 2 CCl3Br (g)	Δ_rH°(0 K) = 0.13 ± 1.0 kcal/mol	Ruscic G4
0.109	6403.3	CCl4 (g) + CBr3Cl (g) → CCl2Br2 (g) + CCl3Br (g)	Δ_rH°(0 K) = 0.18 ± 1.1 kcal/mol	Ruscic G3X
0.106	6405.4	CCl4 (g) + CBr4 (g) → CCl3Br (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.30 ± 1.0 kcal/mol	Ruscic G4
0.093	6402.3	CCl4 (g) + CCl2Br2 (g) → 2 CCl3Br (g)	Δ_rH°(0 K) = 0.09 ± 1.1 kcal/mol	Ruscic G3X
0.087	6405.3	CCl4 (g) + CBr4 (g) → CCl3Br (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.16 ± 1.1 kcal/mol	Ruscic G3X
0.022	6278.2	Br2 (g) + CHCl3 (g) → HBr (g) + CCl3Br (g)	Δ_rH°(298.15 K) = -0.80 ± 0.13 (×4.655) kcal/mol	Benson 1965, as quoted by Cox 1970

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. 1.156 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		N. A. Seifert, B. Ruscic, R. Sivaramakrishnan, and K. Prozument, The C2H4O Isomers in the Oxidation of Ethylene J. Mol. Spectrosc. 398, 111847/1-8 (2023) [DOI: 10.1016/j.jms.2023.111847]
5		U. Jacovella, B. Ruscic, N. L. Chen, H.-L. Le, S. Boyé-Péronne, S. Hartweg, M. Roy-Chowdhury, G. A. Garcia, J.-C. Loison, and B. Gans, Refining Thermochemical Properties of CF, SiF, and Their Cations by Combining Photoelectron Spectroscopy, Quantum Chemical Calculations, and the Active Thermochemical Tables Approach Phys. Chem. Chem. Phys. 25, 30838-30847 (2023) [DOI: 10.1039/D3CP04244H]
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]
7		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] and Ruscic and Bross[7]).
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.