Selected ATcT [1, 2] enthalpy of formation based on version 1.130 of the Thermochemical Network [3]

This version of ATcT results[4] was generated by additional expansion of version 1.128 [5,6] to include with the calculations provided in reference [4].

Trichloroethene

Formula: CHClCCl2 (g)

CAS RN: 79-01-6

ATcT ID: 79-01-6*0

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

InChI: InChI=1S/C2HCl3/c3-1-2(4)5/h1H

InChIKey: XSTXAVWGXDQKEL-UHFFFAOYSA-N

Hills Formula: C2H1Cl3

2D Image:

Aliases: CHClCCl2; Trichloroethene; Trichloroethylene; 1,1,2-Trichloroethylene; 1,1,2-Trichloroethene; Ethylene trichloride; Ethinyl trichloride; Acetylene trichloride; UN 1710; RCRA U228; TCE; Tri; Algylen; Anamenth; Chlorilen; Chlorylen; Chorylen; Densinfluat; Fluate; Gemalgene; Germalgene; Narcogen; Narkogen; Narkosoid; Threthylen; Threthylene; Trethylene; Tri-Clene; Trichloran; Trichloren; Trielene; Trilen; Trilene; Trimar; Westrosol; Benzinol; Blacosolv; Blancosolv; Cecolene; Chlorylea; Circosolv; Crawhaspol; Dow-tri; Dukeron; Fleck-flip; Flock flip; Lanadin; Lethurin; NCI-C04546; Nialk; Perm-A-chlor; Perm-A-clor; Petzinol; Philex; Triad; Trial; Triasol; Trielin; Trielina; Trieline; Triklone; Triline; Triol; Tri-plus; Tri-plus M; Vestrol; Vitran; Altene DG; Disparit B; Distillex DS2

Relative Molecular Mass: 131.3874 ± 0.0031

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-10.9	-14.2	± 1.5	kJ/mol

3D Image of CHClCCl2 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CHClCCl2 (g)

The 11 contributors listed below account for 90.9% of the provenance of Δ_fH° of CHClCCl2 (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
13.4	5861.4	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -3.23 ± 0.85 kcal/mol	Ruscic W1RO
13.0	5863.1	CHClCCl2 (l) + H2O (cr,l) + 3/2 O2 (g) → 2 CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -947.7 ± 2.9 (×1.384) kJ/mol	Papina 1985, Manion 2002
12.0	5861.2	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -2.74 ± 0.90 kcal/mol	Ruscic G4
12.0	5861.1	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -2.80 ± 0.90 kcal/mol	Ruscic G3X
9.7	5861.3	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -2.73 ± 1.00 kcal/mol	Ruscic CBS-n
8.9	5864.1	CHCl2CHCl2 (cr,l) → CHClCCl2 (l) + HCl (g)	Δ_rH°(298.15 K) = 14.4 ± 1.0 kcal/mol	Kirkbride 1956, est unc
5.3	5860.4	CHClCCl2 (g) → 2 C (g) + H (g) + 3 Cl (g)	Δ_rH°(0 K) = 479.68 ± 1.50 kcal/mol	Ruscic W1RO
4.7	5815.1	CHClCCl2 (l) + Cl2 (g) → CHCl2CCl3 (cr,l)	Δ_rH°(298.15 K) = -36.2 ± 1.1 kcal/mol	Kirkbride 1956
4.6	5860.2	CHClCCl2 (g) → 2 C (g) + H (g) + 3 Cl (g)	Δ_rH°(0 K) = 480.11 ± 1.60 kcal/mol	Ruscic G4
4.0	5860.1	CHClCCl2 (g) → 2 C (g) + H (g) + 3 Cl (g)	Δ_rH°(0 K) = 479.69 ± 1.72 kcal/mol	Ruscic G3X
3.0	5863.2	CHClCCl2 (l) + H2O (cr,l) + 3/2 O2 (g) → 2 CO2 (g) + 3 HCl (aq, 600 H2O)	Δ_rH°(298.15 K) = -228.60 ± 2.0 kcal/mol	Smith 1953, Eftring 1938, Manion 2002, Cox 1970

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CHClCCl2 (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	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
99.9	Trichloroethene	CHClCCl2 (l)			-48.8	± 1.5	kJ/mol	131.3874 ± 0.0031	79-01-6*590
22.7	1,1-Dichloroethene	CH2CCl2 (g)		9.28	3.30	± 0.50	kJ/mol	96.9427 ± 0.0024	75-35-4*0
21.9	1,1-Dichloroethene	CH2CCl2 (l)			-23.46	± 0.51	kJ/mol	96.9427 ± 0.0024	75-35-4*500
20.2	cis-1,2-Dichloroethene	CHClCHCl (g, cis)	$C(\Cl)=C\Cl$	3.80	-2.20	± 0.55	kJ/mol	96.9427 ± 0.0024	156-59-2*0
20.2	1,2-Dichloroethene	CHClCHCl (g)		3.80	-1.52	± 0.55	kJ/mol	96.9427 ± 0.0024	540-59-0*0
20.2	trans-1,2-Dichloroethene	CHClCHCl (g, trans)	$C(\Cl)=C/Cl$	5.63	0.21	± 0.55	kJ/mol	96.9427 ± 0.0024	156-60-5*0
18.7	Pentachloroethane	CHCl2CCl3 (cr,l)			-201.9	± 2.5	kJ/mol	202.2928 ± 0.0048	76-01-7*500
17.7	1,1,1-Trichloroethane	CH3CCl3 (g)		-133.99	-144.57	± 0.51	kJ/mol	133.4033 ± 0.0031	71-55-6*0
17.0	1,1,1-Trichloroethane	CH3CCl3 (l)		-183.86	-177.21	± 0.52	kJ/mol	133.4033 ± 0.0031	71-55-6*500
14.1	1,1,2,2-Tetrachloroethane	CHCl2CHCl2 (cr,l)		-172.9	-201.8	± 1.5	kJ/mol	167.8481 ± 0.0039	79-34-5*500

Most Influential reactions involving CHClCCl2 (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
0.499	5862.1	CHClCCl2 (l) → CHClCCl2 (g)	Δ_rH°(298.15 K) = 34.62 ± 0.09 kJ/mol	Majer 1985
0.499	5862.2	CHClCCl2 (l) → CHClCCl2 (g)	Δ_rH°(298.15 K) = 34.57 ± 0.09 kJ/mol	Majer 1980, Manion 2002
0.160	5861.4	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -3.23 ± 0.85 kcal/mol	Ruscic W1RO
0.142	5861.2	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -2.74 ± 0.90 kcal/mol	Ruscic G4
0.142	5861.1	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -2.80 ± 0.90 kcal/mol	Ruscic G3X
0.115	5861.3	CHClCCl2 (g) + CH2CH2 (g) → CH2CHCl (g) + CH2CCl2 (g)	Δ_rH°(0 K) = -2.73 ± 1.00 kcal/mol	Ruscic CBS-n
0.053	5860.4	CHClCCl2 (g) → 2 C (g) + H (g) + 3 Cl (g)	Δ_rH°(0 K) = 479.68 ± 1.50 kcal/mol	Ruscic W1RO
0.047	5860.2	CHClCCl2 (g) → 2 C (g) + H (g) + 3 Cl (g)	Δ_rH°(0 K) = 480.11 ± 1.60 kcal/mol	Ruscic G4
0.040	5860.1	CHClCCl2 (g) → 2 C (g) + H (g) + 3 Cl (g)	Δ_rH°(0 K) = 479.69 ± 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. 1.130 of the Thermochemical Network. Argonne National Laboratory, Lemont, Illinois 2023; available at ATcT.anl.gov [DOI: 10.17038/CSE/1997229]
4		N. Genossar, P. B. Changala, B. Gans, J.-C. Loison, S. Hartweg, M.-A. Martin-Drumel, G. A. Garcia, J. F. Stanton, B. Ruscic, and J. H. Baraban Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation J. Am. Chem. Soc. 144, 18518-18525 (2022) [DOI: 10.1021/jacs.2c07740]
5		B. Ruscic and D. H. Bross Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		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]
8		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 [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.