Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

1,1,2,2-Tetrachloroethane

Formula: CHCl2CHCl2 (cr,l)
CAS RN: 79-34-5
ATcT ID: 79-34-5*500
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:

C(Cl)(Cl)C(Cl)Cl
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

   ΔfH°(0 K)   ΔfH°(298.15 K)UncertaintyUnits
-172.9-201.8± 1.5kJ/mol

Top contributors to the provenance of ΔfH° of CHCl2CHCl2 (cr,l)

The 18 contributors listed below account for 90.0% of the provenance of ΔfH° of CHCl2CHCl2 (cr,l).

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
10.46103.4 CHCl2CHCl2 (g) CH3CH3 (g) → 2 CH3CHCl2 (g) ΔrH°(0 K) = -6.93 ± 0.9 kcal/molRuscic W1RO
8.66169.1 CHCl2CHCl2 (cr,l) → CHClCCl2 (l) HCl (g) ΔrH°(298.15 K) = 14.4 ± 1.0 kcal/molKirkbride 1956, est unc
8.56103.2 CHCl2CHCl2 (g) CH3CH3 (g) → 2 CH3CHCl2 (g) ΔrH°(0 K) = -5.83 ± 1.0 kcal/molRuscic G4
7.06103.1 CHCl2CHCl2 (g) CH3CH3 (g) → 2 CH3CHCl2 (g) ΔrH°(0 K) = -5.55 ± 1.1 kcal/molRuscic G3X
6.86108.4 CH2ClCCl3 (g) → CHCl2CHCl2 (g) ΔrH°(0 K) = -0.95 ± 0.9 kcal/molRuscic W1RO
5.76111.1 CH2ClCCl3 (cr,l) → CHCl2CHCl2 (cr,l) ΔrH°(298.15 K) = -8.9 ± 5.0 kJ/molKolesov 1983, Manion 2002, est unc
5.56108.2 CH2ClCCl3 (g) → CHCl2CHCl2 (g) ΔrH°(0 K) = -0.40 ± 1.0 kcal/molRuscic G4
5.26102.4 CHCl2CHCl2 (g) → 2 C (g) + 2 H (g) + 4 Cl (g) ΔrH°(0 K) = 592.82 ± 1.50 kcal/molRuscic W1RO
5.06103.3 CHCl2CHCl2 (g) CH3CH3 (g) → 2 CH3CHCl2 (g) ΔrH°(0 K) = -5.62 ± 1.3 kcal/molRuscic CBS-n
4.56102.2 CHCl2CHCl2 (g) → 2 C (g) + 2 H (g) + 4 Cl (g) ΔrH°(0 K) = 593.38 ± 1.60 kcal/molRuscic G4
4.56108.1 CH2ClCCl3 (g) → CHCl2CHCl2 (g) ΔrH°(0 K) = -0.34 ± 1.1 kcal/molRuscic G3X
3.96102.1 CHCl2CHCl2 (g) → 2 C (g) + 2 H (g) + 4 Cl (g) ΔrH°(0 K) = 593.62 ± 1.72 kcal/molRuscic G3X
3.36110.1 CH2ClCCl3 (cr,l) H2O (cr,l) + 3/2 O2 (g) → 2 CO2 (g) + 4 HCl (aq, 600 H2O) ΔrH°(298.15 K) = -973.89 ± 1.28 kJ/molGundry 1978
3.26108.3 CH2ClCCl3 (g) → CHCl2CHCl2 (g) ΔrH°(0 K) = -0.50 ± 1.3 kcal/molRuscic CBS-n
2.96105.1 CHCl2CHCl2 (cr,l) H2O (cr,l) + 3/2 O2 (g) → 2 CO2 (g) + 4 HCl (aq, 600 H2O) ΔrH°(298.15 K) = -232.5 ± 2.0 kcal/molSmith 1953, Eftring 1938, as quoted by Cox 1970
2.06109.1 CH2ClCCl3 (cr,l) → CH2ClCCl3 (g) ΔrH°(298.15 K) = 41.1 ± 1.5 kJ/molGundry 1978, Manion 2002, est unc
1.16144.2 CH3CHCl2 (g) → CH2CHCl (g) HCl (g) ΔrG°(420.5 K) = 0.8 ± 0.7 kJ/molLevanova 1976, Manion 2002, 3rd Law
1.06107.4 CH2ClCCl3 (g) CH3CH3 (g) → CH3CH2Cl (g) CH3CCl3 (g) ΔrH°(0 K) = -4.71 ± 0.9 kcal/molRuscic W1RO

Top 10 species with enthalpies of formation correlated to the ΔfH° of CHCl2CHCl2 (cr,l)

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 Image    ΔfH°(0 K)    ΔfH°(298.15 K) Uncertainty Units Relative
Molecular
Mass
ATcT ID
99.8 1,1,2,2-TetrachloroethaneCHCl2CHCl2 (g)C(Cl)(Cl)C(Cl)Cl-146.7-156.1± 1.5kJ/mol167.8481 ±
0.0039
79-34-5*0
36.0 1,1,1,2-TetrachloroethaneCH2ClCCl3 (g)C(Cl)C(Cl)(Cl)Cl-144.4-152.9± 1.3kJ/mol167.8481 ±
0.0039
630-20-6*0
25.3 1,1-DichloroethaneCH3CHCl2 (g)CC(Cl)Cl-120.17-132.95± 0.43kJ/mol98.9586 ±
0.0024
75-34-3*0
21.6 1,1,1,2-TetrachloroethaneCH2ClCCl3 (cr,l)C(Cl)C(Cl)(Cl)Cl-193.5± 1.1kJ/mol167.8481 ±
0.0039
630-20-6*500
20.2 1,1-DichloroethaneCH3CHCl2 (cr,l)CC(Cl)Cl-163.75± 0.48kJ/mol98.9586 ±
0.0024
75-34-3*500
14.2 TrichloroetheneCHClCCl2 (l)C(Cl)=C(Cl)Cl-48.8± 1.5kJ/mol131.3874 ±
0.0031
79-01-6*590
14.1 TrichloroetheneCHClCCl2 (g)C(Cl)=C(Cl)Cl-10.9-14.2± 1.5kJ/mol131.3874 ±
0.0031
79-01-6*0
11.9 Vinyl chlorideCH2CHCl (g)C=CCl29.3821.80± 0.27kJ/mol62.4979 ±
0.0018
75-01-4*0
11.0 1,1,1-TrichloroethaneCH3CCl3 (g)CC(Cl)(Cl)Cl-133.98-144.56± 0.52kJ/mol133.4033 ±
0.0031
71-55-6*0
10.6 1,1,1-TrichloroethaneCH3CCl3 (l)CC(Cl)(Cl)Cl-183.85-177.20± 0.52kJ/mol133.4033 ±
0.0031
71-55-6*500

Most Influential reactions involving CHCl2CHCl2 (cr,l)

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
0.5986104.1 CHCl2CHCl2 (cr,l) → CHCl2CHCl2 (g) ΔrH°(298.15 K) = 45.73 ± 0.09 kJ/molManion 2002
0.4006104.2 CHCl2CHCl2 (cr,l) → CHCl2CHCl2 (g) ΔrH°(298.15 K) = 45.72 ± 0.11 kJ/molMajer 1985
0.2056169.1 CHCl2CHCl2 (cr,l) → CHClCCl2 (l) HCl (g) ΔrH°(298.15 K) = 14.4 ± 1.0 kcal/molKirkbride 1956, est unc
0.1036111.1 CH2ClCCl3 (cr,l) → CHCl2CHCl2 (cr,l) ΔrH°(298.15 K) = -8.9 ± 5.0 kJ/molKolesov 1983, Manion 2002, est unc
0.0296105.1 CHCl2CHCl2 (cr,l) H2O (cr,l) + 3/2 O2 (g) → 2 CO2 (g) + 4 HCl (aq, 600 H2O) ΔrH°(298.15 K) = -232.5 ± 2.0 kcal/molSmith 1953, Eftring 1938, as quoted by Cox 1970


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 21st 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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4   K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument,
Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide
J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
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.