Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Tribromochloromethane

Formula: CBr3Cl (g)

CAS RN: 594-15-0

ATcT ID: 594-15-0*0

SMILES: ClC(Br)(Br)Br

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

InChI: InChI=1S/CBr3Cl/c2-1(3,4)5

InChIKey: GKXZMEXQUWZGJK-UHFFFAOYSA-N

Hills Formula: C1Br3Cl1

2D Image:

Aliases: CBr3Cl; Tribromochloromethane; Tribromo(chloro)methane; Chlorotribromomethane; Monochlorotribromomethane; Tribromomonochloromethane; Tribromomethyl chloride; Methane chloride tribromide; Methane tribromide chloride; Methane monochloride tribromide; Methane tribromide monochloride; Carbon chloride tribromide; Carbon tribromide chloride; Carbon monochloride tribromide; Carbon tribromide monochloride; Chlorotribromocarbon; Monochlorotribromocarbon; Tribromochlorocarbon; Tribromomonochlorocarbon; Perbromomethyl chloride; Chlorobromoform

Relative Molecular Mass: 287.1754 ± 0.0032

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
86.7	63.9	± 1.4	kJ/mol

3D Image of CBr3Cl (g)

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Top contributors to the provenance of Δ_fH° of CBr3Cl (g)

The 19 contributors listed below account for 90.1% of the provenance of Δ_fH° of CBr3Cl (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
21.5	6551.4	CCl2Br2 (g) + CBr4 (g) → 2 CBr3Cl (g)	Δ_rH°(0 K) = 0.11 ± 1.0 kcal/mol	Ruscic G4
17.8	6551.3	CCl2Br2 (g) + CBr4 (g) → 2 CBr3Cl (g)	Δ_rH°(0 K) = -0.02 ± 1.1 kcal/mol	Ruscic G3X
11.0	6550.4	CCl3Br (g) + CBr4 (g) → CCl2Br2 (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.18 ± 1.0 kcal/mol	Ruscic G4
9.1	6550.3	CCl3Br (g) + CBr4 (g) → CCl2Br2 (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.07 ± 1.1 kcal/mol	Ruscic G3X
6.5	6549.4	CCl4 (g) + CBr4 (g) → CCl3Br (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.30 ± 1.0 kcal/mol	Ruscic G4
5.4	6549.3	CCl4 (g) + CBr4 (g) → CCl3Br (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.16 ± 1.1 kcal/mol	Ruscic G3X
4.3	6547.4	CCl4 (g) + CBr3Cl (g) → CCl2Br2 (g) + CCl3Br (g)	Δ_rH°(0 K) = 0.20 ± 1.0 kcal/mol	Ruscic G4
3.5	6547.3	CCl4 (g) + CBr3Cl (g) → CCl2Br2 (g) + CCl3Br (g)	Δ_rH°(0 K) = 0.18 ± 1.1 kcal/mol	Ruscic G3X
1.5	6548.4	CCl4 (g) + CBr4 (g) → 2 CCl2Br2 (g)	Δ_rH°(0 K) = 0.37 ± 1.0 kcal/mol	Ruscic G4
1.2	6548.3	CCl4 (g) + CBr4 (g) → 2 CCl2Br2 (g)	Δ_rH°(0 K) = 0.25 ± 1.1 kcal/mol	Ruscic G3X
1.1	1108.2	Br2 (cr,l) → Br2 (g)	Δ_rH°(298.15 K) = 7.386 ± 0.027 kcal/mol	Hildenbrand 1958
1.0	6273.8	CBr4 (g) → C (g) + 4 Br (g)	Δ_rH°(0 K) = 1037.9 ± 2.5 kJ/mol	Bross 2023
1.0	6274.6	CBr4 (g) + 4 H (g) → CH4 (g) + 4 Br (g)	Δ_rH°(0 K) = -604.0 ± 2.5 kJ/mol	Bross 2023
0.8	6337.7	CH3Br (g) + 3 Br (g) → CBr4 (g) + 3 H (g)	Δ_rH°(0 K) = 459.7 ± 2.5 kJ/mol	Bross 2023
0.8	6277.7	CBr4 (g) + 4 H2 (g) → CH4 (g) + 4 HBr (g)	Δ_rH°(0 K) = -321.6 ± 2.5 kJ/mol	Bross 2023
0.8	6414.1	CHBr3 (g) + Br2 (g) → CBr4 (g) + HBr (g)	Δ_rG°(588.3 K) = 3.27 ± 1.00 kJ/mol	King 1971, 3rd Law
0.7	6344.7	CH3Br (g) + 3 HBr (g) → CBr4 (g) + 3 H2 (g)	Δ_rH°(0 K) = 247.9 ± 2.5 kJ/mol	Bross 2023
0.5	6546.4	CCl4 (g) + CCl2Br2 (g) → 2 CCl3Br (g)	Δ_rH°(0 K) = 0.13 ± 1.0 kcal/mol	Ruscic G4
0.4	6410.7	CHBr3 (g) → C (g) + H (g) + 3 Br (g)	Δ_rH°(0 K) = 1200.4 ± 2.5 kJ/mol	Bross 2023

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CBr3Cl (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
39.0	Tetrabromomethane	CBr4 (g)	144.80	115.10	± 0.73	kJ/mol	331.6267 ± 0.0041	558-13-4*0
35.5	Dichlorodibromomethane	CCl2Br2 (g)	28.3	12.4	± 1.2	kJ/mol	242.7241 ± 0.0028	594-18-3*0
29.9	Tetrabromomethane	CBr4 (cr, monoclinic)		60.61	± 0.96	kJ/mol	331.6267 ± 0.0041	558-13-4*500
27.9	Bromoform	CHBr3 (g)	80.98	54.83	± 0.70	kJ/mol	252.7306 ± 0.0031	75-25-2*0
27.6	Bromoform	CHBr3 (l)		8.78	± 0.71	kJ/mol	252.7306 ± 0.0031	75-25-2*590
20.4	Dibromomethane	CH2Br2 (g)	27.01	5.61	± 0.59	kJ/mol	173.8346 ± 0.0022	74-95-3*0
19.8	Dibromomethane	CH2Br2 (l)		-31.42	± 0.61	kJ/mol	173.8346 ± 0.0022	74-95-3*590
18.2	Bromomethane	CH3Br (g)	-20.45	-35.85	± 0.19	kJ/mol	94.9385 ± 0.0013	74-83-9*0
17.7	Bromomethane cation	[CH3Br]+ (g)	996.66	981.75	± 0.20	kJ/mol	94.9380 ± 0.0013	12538-70-4*0
17.3	Bromomethane	CH3Br (l)	-56.17	-59.19	± 0.20	kJ/mol	94.9385 ± 0.0013	74-83-9*590

Most Influential reactions involving CBr3Cl (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
0.326	6551.4	CCl2Br2 (g) + CBr4 (g) → 2 CBr3Cl (g)	Δ_rH°(0 K) = 0.11 ± 1.0 kcal/mol	Ruscic G4
0.269	6551.3	CCl2Br2 (g) + CBr4 (g) → 2 CBr3Cl (g)	Δ_rH°(0 K) = -0.02 ± 1.1 kcal/mol	Ruscic G3X
0.200	6550.4	CCl3Br (g) + CBr4 (g) → CCl2Br2 (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.18 ± 1.0 kcal/mol	Ruscic G4
0.165	6550.3	CCl3Br (g) + CBr4 (g) → CCl2Br2 (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.07 ± 1.1 kcal/mol	Ruscic G3X
0.130	6547.4	CCl4 (g) + CBr3Cl (g) → CCl2Br2 (g) + CCl3Br (g)	Δ_rH°(0 K) = 0.20 ± 1.0 kcal/mol	Ruscic G4
0.107	6547.3	CCl4 (g) + CBr3Cl (g) → CCl2Br2 (g) + CCl3Br (g)	Δ_rH°(0 K) = 0.18 ± 1.1 kcal/mol	Ruscic G3X
0.103	6549.4	CCl4 (g) + CBr4 (g) → CCl3Br (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.30 ± 1.0 kcal/mol	Ruscic G4
0.085	6549.3	CCl4 (g) + CBr4 (g) → CCl3Br (g) + CBr3Cl (g)	Δ_rH°(0 K) = 0.16 ± 1.1 kcal/mol	Ruscic G3X

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. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
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.