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].

Bromochloromethane

Formula: CH2ClBr (g)

CAS RN: 74-97-5

ATcT ID: 74-97-5*0

SMILES: C(Cl)Br

InChI: InChI=1S/CH2BrCl/c2-1-3/h1H2

InChIKey: JPOXNPPZZKNXOV-UHFFFAOYSA-N

Hills Formula: C1H2Br1Cl1

2D Image:

Aliases: CH2ClBr; Bromochloromethane; Chlorobromomethane; Monochloromonobromomethane; Monobromomonochloromethane; Methane chloride bromide; Methane bromide chloride; Methane monochloride monobromide; Methane monobromide monochloride; Carbon monochloride monobromide; Carbon monobromide monochloride; Monochloromonobromocarbon; Monobromomonochlorocarbon; Fluorocarbon 1011; Halon 1011; Methylene chlorobromide; Methylene bromochloride; CB; CBM; MIL-B-4394-B; UN 1887

Relative Molecular Mass: 129.3833 ± 0.0016

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-28.2	-42.3	± 1.3	kJ/mol

3D Image of CH2ClBr (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH2ClBr (g)

The 3 contributors listed below account for 91.5% of the provenance of Δ_fH° of CH2ClBr (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
73.7	6434.1	CH2ClBr (g) + Cl (g) → CH2Cl2 (g) + Br (g)	Δ_rH°(0 K) = -0.626 ± 0.014 eV	Lago 2005
14.4	6435.1	CH2ClBr (g) + Br (g) → CH2Br2 (g) + Cl (g)	Δ_rH°(0 K) = 0.583 ± 0.032 eV	Lago 2005
3.3	6433.4	CH2ClBr (g) → C (g) + 2 H (g) + Cl (g) + Br (g)	Δ_rH°(0 K) = 337.11 ± 1.60 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2ClBr (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
21.7	Dichloromethane	CH2Cl2 (g)	-86.86	-93.72	± 0.33	kJ/mol	84.9320 ± 0.0020	75-09-2*0
19.7	Dichloromethane	CH2Cl2 (l)		-122.72	± 0.37	kJ/mol	84.9320 ± 0.0020	75-09-2*590
10.8	Chloroform	CHCl3 (g)	-94.54	-99.44	± 0.39	kJ/mol	119.3767 ± 0.0028	67-66-3*0
10.7	Tetrachloromethane	CCl4 (g)	-89.30	-91.47	± 0.41	kJ/mol	153.8215 ± 0.0037	56-23-5*0
10.6	Tetrachloromethane	CCl4 (l)	-104.57	-123.98	± 0.41	kJ/mol	153.8215 ± 0.0037	56-23-5*500
10.1	Dibromomethane	CH2Br2 (g)	27.03	5.62	± 0.64	kJ/mol	173.8346 ± 0.0022	74-95-3*0
10.0	Chloroform	CHCl3 (l)		-130.84	± 0.42	kJ/mol	119.3767 ± 0.0028	67-66-3*590
8.4	Bromotrichloromethane	CCl3Br (g)	-29.82	-38.97	± 0.53	kJ/mol	198.2728 ± 0.0030	75-62-7*0
8.3	Bromomethane	CH3Br (g)	-20.48	-35.88	± 0.19	kJ/mol	94.9385 ± 0.0013	74-83-9*0
8.0	Bromomethane cation	[CH3Br]+ (g)	996.63	981.72	± 0.20	kJ/mol	94.9380 ± 0.0013	12538-70-4*0

Most Influential reactions involving CH2ClBr (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
0.796	6434.1	CH2ClBr (g) + Cl (g) → CH2Cl2 (g) + Br (g)	Δ_rH°(0 K) = -0.626 ± 0.014 eV	Lago 2005
0.185	6435.1	CH2ClBr (g) + Br (g) → CH2Br2 (g) + Cl (g)	Δ_rH°(0 K) = 0.583 ± 0.032 eV	Lago 2005
0.033	6433.4	CH2ClBr (g) → C (g) + 2 H (g) + Cl (g) + Br (g)	Δ_rH°(0 K) = 337.11 ± 1.60 kcal/mol	Ruscic G4
0.029	6433.3	CH2ClBr (g) → C (g) + 2 H (g) + Cl (g) + Br (g)	Δ_rH°(0 K) = 338.02 ± 1.72 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. 1.176 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.