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].

1,2-Dibromoethane

Formula: CH2BrCH2Br (g)

CAS RN: 106-93-4

ATcT ID: 106-93-4*0

SMILES: C(Br)CBr

InChI: InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2

InChIKey: PAAZPARNPHGIKF-UHFFFAOYSA-N

Hills Formula: C2H4Br2

2D Image:

Aliases: CH2BrCH2Br; 1,2-Dibromoethane; Dibromoethane; alpha,beta-Dibromoethane; 1,2-Ethylene dibromide; sym-Dibromoethane; s-Dibromoethane; Ethylene dibromide; Ethylene bromide; Ethane dibromide; 1,2-Bibromoethane; Glycol dibromide; Glycol bromide; NCI-C00522; RCRA U067; UN 1605; Aadibroom; Bromofume; Iscobrome D; Nefis; Nephis; Sanhyuum; Soilfume; Soilbrom; Dowfume; Celmide; Fumo-gas; Kopfume; Pestmaster; Unifume; EDB; DBE; ENT 15349; CBrH2CBrH2; (CH2Br)2; (CBrH2)2

Relative Molecular Mass: 187.8612 ± 0.0026

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-11.5	-38.3	± 1.2	kJ/mol

3D Image of CH2BrCH2Br (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CH2BrCH2Br (g)

The 4 contributors listed below account for 90.2% of the provenance of Δ_fH° of CH2BrCH2Br (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
74.8	7627.1	CH2CH2 (g) + Br2 (g) → CH2BrCH2Br (g)	Δ_rH°(355 K) = -29.058 ± 0.300 kcal/mol	Conn 1938
6.3	7628.2	CH2BrCH2Br (g) + CH3CH3 (g) → 2 CH3CH2Br (g)	Δ_rH°(0 K) = -0.41 ± 1.0 kcal/mol	Ruscic G4
5.2	7628.1	CH2BrCH2Br (g) + CH3CH3 (g) → 2 CH3CH2Br (g)	Δ_rH°(0 K) = -0.35 ± 1.1 kcal/mol	Ruscic G3X
3.7	7628.3	CH2BrCH2Br (g) + CH3CH3 (g) → 2 CH3CH2Br (g)	Δ_rH°(0 K) = -1.72 ± 1.3 kcal/mol	Ruscic CBS-n

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH2BrCH2Br (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
99.5	1,2-Dibromoethane	CH2BrCH2Br (cr,l)		-80.1	± 1.2	kJ/mol	187.8612 ± 0.0026	106-93-4*500
89.3	1,1-Dibromoethane	CH3CHBr2 (cr,l)		-67.0	± 1.3	kJ/mol	187.8612 ± 0.0026	557-91-5*500
17.0	1,1-Dibromoethane	CH3CHBr2 (g)	-4.8	-31.8	± 1.8	kJ/mol	187.8612 ± 0.0026	557-91-5*0
12.4	Ethyl bromide	CH3CH2Br (g)	-41.00	-62.94	± 0.24	kJ/mol	108.9651 ± 0.0019	74-96-4*0
11.7	Ethyl bromide	CH3CH2Br (l)	-55.40	-90.93	± 0.25	kJ/mol	108.9651 ± 0.0019	74-96-4*500
9.6	Ethylene cation	[CH2CH2]+ (g)	1075.21	1067.99	± 0.11	kJ/mol	28.0526 ± 0.0016	34470-02-5*0
9.6	Ethylene	CH2CH2 (g)	60.89	52.38	± 0.11	kJ/mol	28.0532 ± 0.0016	74-85-1*0
9.4	Dibromine	Br2 (g)	45.70	30.90	± 0.11	kJ/mol	159.8080 ± 0.0020	7726-95-6*0
9.4	Bromine atom	Br (g)	117.925	111.863	± 0.055	kJ/mol	79.90400 ± 0.00100	10097-32-2*0
9.4	Bromine atom	Br (g, 2P3/2)	117.925	111.863	± 0.055	kJ/mol	79.90400 ± 0.00100	10097-32-2*1

Most Influential reactions involving CH2BrCH2Br (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
0.762	7627.1	CH2CH2 (g) + Br2 (g) → CH2BrCH2Br (g)	Δ_rH°(355 K) = -29.058 ± 0.300 kcal/mol	Conn 1938
0.690	7630.2	CH2BrCH2Br (cr,l) → CH2BrCH2Br (g)	Δ_rH°(298.15 K) = 41.78 ± 0.13 kJ/mol	Svoboda 1992
0.291	7630.1	CH2BrCH2Br (cr,l) → CH2BrCH2Br (g)	Δ_rH°(298.15 K) = 41.74 ± 0.20 kJ/mol	Majer 1985, Wadso 1968
0.120	7633.3	CH3CHBr2 (g) → CH2BrCH2Br (g)	Δ_rH°(0 K) = -1.28 ± 1.3 kcal/mol	Ruscic G4
0.103	7633.2	CH3CHBr2 (g) → CH2BrCH2Br (g)	Δ_rH°(0 K) = -1.39 ± 1.4 kcal/mol	Ruscic G3X
0.079	7633.4	CH3CHBr2 (g) → CH2BrCH2Br (g)	Δ_rH°(0 K) = -2.89 ± 1.6 kcal/mol	Ruscic CBS-n
0.074	7628.2	CH2BrCH2Br (g) + CH3CH3 (g) → 2 CH3CH2Br (g)	Δ_rH°(0 K) = -0.41 ± 1.0 kcal/mol	Ruscic G4
0.061	7628.1	CH2BrCH2Br (g) + CH3CH3 (g) → 2 CH3CH2Br (g)	Δ_rH°(0 K) = -0.35 ± 1.1 kcal/mol	Ruscic G3X
0.044	7628.3	CH2BrCH2Br (g) + CH3CH3 (g) → 2 CH3CH2Br (g)	Δ_rH°(0 K) = -1.72 ± 1.3 kcal/mol	Ruscic CBS-n
0.017	7630.3	CH2BrCH2Br (cr,l) → CH2BrCH2Br (g)	Δ_rH°(298.15 K) = 41.72 ± 0.81 kJ/mol	Varushchenko 2007

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.