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].

Hexachloroethane

Formula: CCl3CCl3 (g)

CAS RN: 67-72-1

ATcT ID: 67-72-1*0

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

InChI: InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8

InChIKey: VHHHONWQHHHLTI-UHFFFAOYSA-N

Hills Formula: C2Cl6

2D Image:

Aliases: CCl3CCl3; Hexachloroethane; 1,1,1,2,2,2-Hexachloroethane; Perchloroethane; R-110; Avlothane; Carbon hexachloride; Distokal; Distopan; Distopin; Egitol; Falkitol; Fasciolin; Ethane hexachloride; Freon 110; NSC 9224

Relative Molecular Mass: 236.7376 ± 0.0056

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-144.2	-146.6	± 1.3	kJ/mol

3D Image of CCl3CCl3 (g)

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Top contributors to the provenance of Δ_fH° of CCl3CCl3 (g)

The 20 contributors listed below account only for 58.8% of the provenance of Δ_fH° of CCl3CCl3 (g).
A total of 68 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
7.5	6128.4	2 CH3CCl3 (g) → CCl3CCl3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = 13.43 ± 0.9 kcal/mol	Ruscic W1RO
6.2	6210.5	CCl3CCl3 (g) → CCl2CCl2 (g) + Cl2 (g)	Δ_rG°(671 K) = 15.9 ± 2.8 kJ/mol	Dainton 1950, Weissman 1980, Manion 2002, 3rd Law
5.0	6164.4	2 CCl3CCl3 (g) + 3 CH4 (g) → 3 CCl4 (g) + 2 CH3CH3 (g)	Δ_rH°(0 K) = 17.46 ± 1.50 (×1.646) kcal/mol	Ruscic W1RO
4.7	6210.4	CCl3CCl3 (g) → CCl2CCl2 (g) + Cl2 (g)	Δ_rG°(776 K) = 1.4 ± 3.2 kJ/mol	Puyo 1963, Manion 2002, 3rd Law
4.2	6164.2	2 CCl3CCl3 (g) + 3 CH4 (g) → 3 CCl4 (g) + 2 CH3CH3 (g)	Δ_rH°(0 K) = 22.56 ± 1.60 (×1.682) kcal/mol	Ruscic G4
4.0	6160.4	CCl3CCl3 (g) → 2 C (g) + 6 Cl (g)	Δ_rH°(0 K) = 544.94 ± 1.50 kcal/mol	Ruscic W1RO
3.6	6209.4	CCl3CCl3 (g) → CCl2CCl2 (g) + 2 Cl (g)	Δ_rH°(0 K) = 85.86 ± 0.50 (×1.756) kcal/mol	Karton 2017
2.9	6165.4	CCl3CCl3 (g) → 2 CCl3 (g)	Δ_rH°(0 K) = 68.74 ± 1.50 kcal/mol	Ruscic W1RO
2.7	6215.1	CCl2CCl2 (g) + Cl2 (g) → CCl3CCl3 (g)	Δ_rG°(776 K) = -0.32 ± 1.00 kcal/mol	Puyo 1963, note unc2
2.5	6165.2	CCl3CCl3 (g) → 2 CCl3 (g)	Δ_rH°(0 K) = 70.87 ± 1.60 kcal/mol	Ruscic G4
1.9	6215.5	CCl2CCl2 (g) + Cl2 (g) → CCl3CCl3 (g)	Δ_rH°(0 K) = -29.52 ± 1.2 kcal/mol	Ruscic W1RO
1.8	6164.1	2 CCl3CCl3 (g) + 3 CH4 (g) → 3 CCl4 (g) + 2 CH3CH3 (g)	Δ_rH°(0 K) = 23.93 ± 1.72 (×2.378) kcal/mol	Ruscic G3X
1.8	6163.1	2 CCl4 (g) → CCl3CCl3 (g) + Cl2 (g)	Δ_rG°(696.6 K) = 42.8 ± 5.8 (×1.445) kJ/mol	Huybrechts 1996, Manion 2002, 3rd Law
1.6	6170.1	CCl3CCl2 (g) → CCl2CCl2 (g) + Cl (g)	Δ_rG°(360 K) = 8.1 ± 0.4 kcal/mol	Nicovich 1996, 3rd Law
1.5	6166.4	CCl3CCl2 (g) → 2 C (g) + 5 Cl (g)	Δ_rH°(0 K) = 475.53 ± 1.50 kcal/mol	Ruscic W1RO
1.4	6210.1	CCl3CCl3 (g) → CCl2CCl2 (g) + Cl2 (g)	Δ_rG°(696.6 K) = 7.3 ± 5.8 kJ/mol	Huybrechts 1996, Manion 2002
1.2	6160.5	CCl3CCl3 (g) → 2 C (g) + 6 Cl (g)	Δ_rH°(0 K) = 543.45 ± 0.50 (×5.301) kcal/mol	Karton 2017
1.2	6209.3	CCl3CCl3 (g) → CCl2CCl2 (g) + 2 Cl (g)	Δ_rH°(0 K) = 86.05 ± 1.50 kcal/mol	Ruscic W1RO
1.0	6128.2	2 CH3CCl3 (g) → CCl3CCl3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = 10.89 ± 1.0 (×2.378) kcal/mol	Ruscic G4
1.0	6132.2	CH3CCl3 (l) + 2 O2 (g) → 2 CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -264.83 ± 0.19 (×1.325) kcal/mol	Hu 1972

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CCl3CCl3 (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
61.8	Pentachloroethyl	CCl3CCl2 (g)	28.9	27.0	± 1.3	kJ/mol	201.2849 ± 0.0048	7094-17-9*0
56.8	Tetrachloroethene	CCl2CCl2 (g)	-20.56	-21.43	± 0.99	kJ/mol	165.8322 ± 0.0039	127-18-4*0
56.7	Tetrachloroethene	CCl2CCl2 (l)		-61.15	± 0.99	kJ/mol	165.8322 ± 0.0039	127-18-4*500
33.5	Hexachloroethane	CCl3CCl3 (cr,l)		-214.1	± 2.8	kJ/mol	236.7376 ± 0.0056	67-72-1*500
23.8	Pentachloroethylium	[CCl3CCl2]+ (g)	838.1	836.4	± 3.3	kJ/mol	201.2844 ± 0.0048	7094-17-90
22.4	1,1-Dichloroethene	CH2CCl2 (g)	9.28	3.30	± 0.50	kJ/mol	96.9427 ± 0.0024	75-35-4*0
22.0	1,1,1-Trichloroethane	CH3CCl3 (g)	-134.00	-144.57	± 0.51	kJ/mol	133.4033 ± 0.0031	71-55-6*0
21.6	1,1-Dichloroethene	CH2CCl2 (l)		-23.46	± 0.51	kJ/mol	96.9427 ± 0.0024	75-35-4*500
21.2	1,1,1-Trichloroethane	CH3CCl3 (l)	-183.86	-177.21	± 0.52	kJ/mol	133.4033 ± 0.0031	71-55-6*500
20.2	Pentachloroethanide	[CCl3CCl2]- (g)	-281.8	-280.3	± 3.9	kJ/mol	201.2854 ± 0.0048	263019-83-6*0

Most Influential reactions involving CCl3CCl3 (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
0.440	6161.1	CCl3CCl3 (cr,l) → CCl3CCl3 (g)	Δ_rH°(298.15 K) = 69.0 ± 4.0 kJ/mol	Manion 2002, Chao 1974, Ivin 1947, Nitta 1941, Lee 1935
0.205	6172.4	2 CCl3CCl2 (g) → CCl3CCl3 (g) + CCl2CCl2 (g)	Δ_rH°(0 K) = -52.76 ± 0.9 kcal/mol	Ruscic W1RO
0.147	6161.2	CCl3CCl3 (cr,l) → CCl3CCl3 (g)	Δ_rH°(298.15 K) = 60.7 ± 4.2 (×1.646) kJ/mol	Gurvich TPIS, Ivin 1947
0.146	6210.5	CCl3CCl3 (g) → CCl2CCl2 (g) + Cl2 (g)	Δ_rG°(671 K) = 15.9 ± 2.8 kJ/mol	Dainton 1950, Weissman 1980, Manion 2002, 3rd Law
0.145	6128.4	2 CH3CCl3 (g) → CCl3CCl3 (g) + CH3CH3 (g)	Δ_rH°(0 K) = 13.43 ± 0.9 kcal/mol	Ruscic W1RO
0.137	6172.1	2 CCl3CCl2 (g) → CCl3CCl3 (g) + CCl2CCl2 (g)	Δ_rH°(0 K) = -53.91 ± 1.1 kcal/mol	Ruscic G3X
0.112	6210.4	CCl3CCl3 (g) → CCl2CCl2 (g) + Cl2 (g)	Δ_rG°(776 K) = 1.4 ± 3.2 kJ/mol	Puyo 1963, Manion 2002, 3rd Law
0.099	6165.4	CCl3CCl3 (g) → 2 CCl3 (g)	Δ_rH°(0 K) = 68.74 ± 1.50 kcal/mol	Ruscic W1RO
0.098	6172.3	2 CCl3CCl2 (g) → CCl3CCl3 (g) + CCl2CCl2 (g)	Δ_rH°(0 K) = -53.62 ± 1.3 kcal/mol	Ruscic CBS-n
0.087	6165.2	CCl3CCl3 (g) → 2 CCl3 (g)	Δ_rH°(0 K) = 70.87 ± 1.60 kcal/mol	Ruscic G4
0.085	6209.4	CCl3CCl3 (g) → CCl2CCl2 (g) + 2 Cl (g)	Δ_rH°(0 K) = 85.86 ± 0.50 (×1.756) kcal/mol	Karton 2017
0.071	6171.4	CCl3CCl2 (g) + CCl4 (g) → CCl3 (g) + CCl3CCl3 (g)	Δ_rH°(0 K) = -1.94 ± 1.2 kcal/mol	Ruscic W1RO
0.065	6215.1	CCl2CCl2 (g) + Cl2 (g) → CCl3CCl3 (g)	Δ_rG°(776 K) = -0.32 ± 1.00 kcal/mol	Puyo 1963, note unc2
0.064	6164.4	2 CCl3CCl3 (g) + 3 CH4 (g) → 3 CCl4 (g) + 2 CH3CH3 (g)	Δ_rH°(0 K) = 17.46 ± 1.50 (×1.646) kcal/mol	Ruscic W1RO
0.061	6171.2	CCl3CCl2 (g) + CCl4 (g) → CCl3 (g) + CCl3CCl3 (g)	Δ_rH°(0 K) = -1.65 ± 1.3 kcal/mol	Ruscic G4
0.054	6164.2	2 CCl3CCl3 (g) + 3 CH4 (g) → 3 CCl4 (g) + 2 CH3CH3 (g)	Δ_rH°(0 K) = 22.56 ± 1.60 (×1.682) kcal/mol	Ruscic G4
0.052	6171.1	CCl3CCl2 (g) + CCl4 (g) → CCl3 (g) + CCl3CCl3 (g)	Δ_rH°(0 K) = -2.79 ± 1.4 kcal/mol	Ruscic G3X
0.045	6215.5	CCl2CCl2 (g) + Cl2 (g) → CCl3CCl3 (g)	Δ_rH°(0 K) = -29.52 ± 1.2 kcal/mol	Ruscic W1RO
0.040	6160.4	CCl3CCl3 (g) → 2 C (g) + 6 Cl (g)	Δ_rH°(0 K) = 544.94 ± 1.50 kcal/mol	Ruscic W1RO
0.034	6210.1	CCl3CCl3 (g) → CCl2CCl2 (g) + Cl2 (g)	Δ_rG°(696.6 K) = 7.3 ± 5.8 kJ/mol	Huybrechts 1996, Manion 2002

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.