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].

1,1,2,2-Tetrachloroethane

Formula: CHCl2CHCl2 (g)

CAS RN: 79-34-5

ATcT ID: 79-34-5*0

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

InChI: InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H

InChIKey: QPFMBZIOSGYJDE-UHFFFAOYSA-N

Hills Formula: C2H2Cl4

2D Image:

Aliases: CHCl2CHCl2; 1,1,2,2-Tetrachloroethane; sym-Tetrachloroethane; acetosol; acetylene tetrachloride; Bonoform; Cellon; CFC 1112a; F 1112a; R 1112a; Genetron 1112a; UN 1702; (CHCl2)2; Cl2CHCHCl2

Relative Molecular Mass: 167.8481 ± 0.0039

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-146.7	-156.1	± 1.5	kJ/mol

3D Image of CHCl2CHCl2 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CHCl2CHCl2 (g)

The 18 contributors listed below account for 90.1% of the provenance of Δ_fH° of CHCl2CHCl2 (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
10.5	6141.4	CHCl2CHCl2 (g) + CH3CH3 (g) → 2 CH3CHCl2 (g)	Δ_rH°(0 K) = -6.93 ± 0.9 kcal/mol	Ruscic W1RO
8.6	6207.1	CHCl2CHCl2 (cr,l) → CHClCCl2 (l) + HCl (g)	Δ_rH°(298.15 K) = 14.4 ± 1.0 kcal/mol	Kirkbride 1956, est unc
8.5	6141.2	CHCl2CHCl2 (g) + CH3CH3 (g) → 2 CH3CHCl2 (g)	Δ_rH°(0 K) = -5.83 ± 1.0 kcal/mol	Ruscic G4
7.0	6141.1	CHCl2CHCl2 (g) + CH3CH3 (g) → 2 CH3CHCl2 (g)	Δ_rH°(0 K) = -5.55 ± 1.1 kcal/mol	Ruscic G3X
6.8	6146.4	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.95 ± 0.9 kcal/mol	Ruscic W1RO
5.7	6149.1	CH2ClCCl3 (cr,l) → CHCl2CHCl2 (cr,l)	Δ_rH°(298.15 K) = -8.9 ± 5.0 kJ/mol	Kolesov 1983, Manion 2002, est unc
5.5	6146.2	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.40 ± 1.0 kcal/mol	Ruscic G4
5.2	6140.4	CHCl2CHCl2 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 592.82 ± 1.50 kcal/mol	Ruscic W1RO
5.0	6141.3	CHCl2CHCl2 (g) + CH3CH3 (g) → 2 CH3CHCl2 (g)	Δ_rH°(0 K) = -5.62 ± 1.3 kcal/mol	Ruscic CBS-n
4.5	6140.2	CHCl2CHCl2 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 593.38 ± 1.60 kcal/mol	Ruscic G4
4.5	6146.1	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.34 ± 1.1 kcal/mol	Ruscic G3X
3.9	6140.1	CHCl2CHCl2 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 593.62 ± 1.72 kcal/mol	Ruscic G3X
3.3	6148.1	CH2ClCCl3 (cr,l) + H2O (cr,l) + 3/2 O2 (g) → 2 CO2 (g) + 4 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -973.89 ± 1.28 kJ/mol	Gundry 1978
3.2	6146.3	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.50 ± 1.3 kcal/mol	Ruscic CBS-n
2.9	6143.1	CHCl2CHCl2 (cr,l) + H2O (cr,l) + 3/2 O2 (g) → 2 CO2 (g) + 4 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -232.5 ± 2.0 kcal/mol	Smith 1953, Eftring 1938, as quoted by Cox 1970
2.0	6147.1	CH2ClCCl3 (cr,l) → CH2ClCCl3 (g)	Δ_rH°(298.15 K) = 41.1 ± 1.5 kJ/mol	Gundry 1978, Manion 2002, est unc
1.1	6182.2	CH3CHCl2 (g) → CH2CHCl (g) + HCl (g)	Δ_rG°(420.5 K) = 0.8 ± 0.7 kJ/mol	Levanova 1976, Manion 2002, 3rd Law
1.0	6145.4	CH2ClCCl3 (g) + CH3CH3 (g) → CH3CH2Cl (g) + CH3CCl3 (g)	Δ_rH°(0 K) = -4.71 ± 0.9 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CHCl2CHCl2 (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
99.8	1,1,2,2-Tetrachloroethane	CHCl2CHCl2 (cr,l)	-172.9	-201.8	± 1.5	kJ/mol	167.8481 ± 0.0039	79-34-5*500
36.1	1,1,1,2-Tetrachloroethane	CH2ClCCl3 (g)	-144.4	-152.9	± 1.3	kJ/mol	167.8481 ± 0.0039	630-20-6*0
25.3	1,1-Dichloroethane	CH3CHCl2 (g)	-120.17	-132.95	± 0.43	kJ/mol	98.9586 ± 0.0024	75-34-3*0
21.6	1,1,1,2-Tetrachloroethane	CH2ClCCl3 (cr,l)		-193.5	± 1.1	kJ/mol	167.8481 ± 0.0039	630-20-6*500
20.2	1,1-Dichloroethane	CH3CHCl2 (cr,l)		-163.76	± 0.48	kJ/mol	98.9586 ± 0.0024	75-34-3*500
14.1	Trichloroethene	CHClCCl2 (l)		-48.8	± 1.5	kJ/mol	131.3874 ± 0.0031	79-01-6*590
14.1	Trichloroethene	CHClCCl2 (g)	-10.9	-14.2	± 1.5	kJ/mol	131.3874 ± 0.0031	79-01-6*0
11.9	Vinyl chloride	CH2CHCl (g)	29.38	21.80	± 0.27	kJ/mol	62.4979 ± 0.0018	75-01-4*0
10.9	1,1,1-Trichloroethane	CH3CCl3 (g)	-134.00	-144.57	± 0.51	kJ/mol	133.4033 ± 0.0031	71-55-6*0
10.6	1,1,1-Trichloroethane	CH3CCl3 (l)	-183.86	-177.21	± 0.52	kJ/mol	133.4033 ± 0.0031	71-55-6*500

Most Influential reactions involving CHCl2CHCl2 (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
0.598	6142.1	CHCl2CHCl2 (cr,l) → CHCl2CHCl2 (g)	Δ_rH°(298.15 K) = 45.73 ± 0.09 kJ/mol	Manion 2002
0.400	6142.2	CHCl2CHCl2 (cr,l) → CHCl2CHCl2 (g)	Δ_rH°(298.15 K) = 45.72 ± 0.11 kJ/mol	Majer 1985
0.164	6146.4	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.95 ± 0.9 kcal/mol	Ruscic W1RO
0.152	6141.4	CHCl2CHCl2 (g) + CH3CH3 (g) → 2 CH3CHCl2 (g)	Δ_rH°(0 K) = -6.93 ± 0.9 kcal/mol	Ruscic W1RO
0.133	6146.2	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.40 ± 1.0 kcal/mol	Ruscic G4
0.123	6141.2	CHCl2CHCl2 (g) + CH3CH3 (g) → 2 CH3CHCl2 (g)	Δ_rH°(0 K) = -5.83 ± 1.0 kcal/mol	Ruscic G4
0.110	6146.1	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.34 ± 1.1 kcal/mol	Ruscic G3X
0.102	6141.1	CHCl2CHCl2 (g) + CH3CH3 (g) → 2 CH3CHCl2 (g)	Δ_rH°(0 K) = -5.55 ± 1.1 kcal/mol	Ruscic G3X
0.078	6146.3	CH2ClCCl3 (g) → CHCl2CHCl2 (g)	Δ_rH°(0 K) = -0.50 ± 1.3 kcal/mol	Ruscic CBS-n
0.073	6141.3	CHCl2CHCl2 (g) + CH3CH3 (g) → 2 CH3CHCl2 (g)	Δ_rH°(0 K) = -5.62 ± 1.3 kcal/mol	Ruscic CBS-n
0.052	6140.4	CHCl2CHCl2 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 592.82 ± 1.50 kcal/mol	Ruscic W1RO
0.046	6140.2	CHCl2CHCl2 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 593.38 ± 1.60 kcal/mol	Ruscic G4
0.039	6140.1	CHCl2CHCl2 (g) → 2 C (g) + 2 H (g) + 4 Cl (g)	Δ_rH°(0 K) = 593.62 ± 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.