Trichloroethylene

Formula: C₂HCl₃
Molecular weight: 131.388
IUPAC Standard InChI: InChI=1S/C2HCl3/c3-1-2(4)5/h1H
IUPAC Standard InChIKey: XSTXAVWGXDQKEL-UHFFFAOYSA-N
CAS Registry Number: 79-01-6
Chemical structure:
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Other names: Ethene, trichloro-; Ethylene, trichloro-; Algylen; Anamenth; Chlorilen; Chlorylen; Chorylen; Densinfluat; Ethinyl trichloride; Ethylene trichloride; Fluate; Gemalgene; Germalgene; Narcogen; Narkogen; Narkosoid; Threthylen; Threthylene; Trethylene; Tri; Tri-Clene; Trichloran; Trichloren; Trichloroethene; Trielene; Trilen; Trilene; Trimar; Westrosol; 1,1,2-Trichloroethene; C2HCl3; Acetylene trichloride; 1-Chloro-2,2-dichloroethylene; 1,1-Dichloro-2-chloroethylene; 1,1,2-Trichloroethylene; 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; RCRA Waste number U228; TCE; Triad; Trial; Triasol; Trichlooretheen; Trichloorethyleen, tri; Trichloraethen; Trichloraethylen, tri; Trichlorethene; Trichlorethylene; Trichlorethylene, tri; 1,2,2-Trichloroethylene; Tricloretene; Tricloroetilene; Trielin; Trielina; Trieline; Triklone; Triline; Triol; Tri-plus; Tri-plus M; UN 1710; Vestrol; Vitran; Distillex DS2; Ethene, 1,1,2-trichloro-; R 1120; Triklone N
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Gas phase thermochemistry data

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Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_gas	-18. ± 2.	kJ/mol	Review	Manion, 2002	derived from recommended Δ_fH_liquid° and Δ_vapH°; DRB
Δ_fH°_gas	-19.1 ± 3.0	kJ/mol	Ccr	Papina and Kolesov, 1985	ALS
Δ_fH°_gas	-5.9	kJ/mol	Cm	Kirkbride, 1956	ALS

Reaction thermochemistry data

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Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

= + Trichloroethylene

By formula: C₂H₂Cl₄ = HCl + C₂HCl₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	43.9	kJ/mol	Eqk	Levanova, Bushneva, et al., 1979	gas phase
Δ_rH°	45.40	kJ/mol	Eqk	Levanova, Bushneva, et al., 1976	liquid phase; At 333 K

= + Trichloroethylene

By formula: C₂H₂Cl₄ = HCl + C₂HCl₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	55.2	kJ/mol	Eqk	Levanova, Bushneva, et al., 1979	liquid phase
Δ_rH°	44.8	kJ/mol	Eqk	Levanova, Bushneva, et al., 1979	gas phase

H₂CaO₂ + 2 = CaCl₂ + 2 + 2 Trichloroethylene

By formula: H₂CaO₂ + 2C₂H₂Cl₄ = CaCl₂ + 2H₂O + 2C₂HCl₃

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-150.	kJ/mol	Cm	Kirkbride, 1956	liquid phase

+ Trichloroethylene =

By formula: Cl₂ + C₂HCl₃ = C₂HCl₅

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	-151.	kJ/mol	Cm	Kirkbride, 1956	liquid phase

Henry's Law data

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Data compiled by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

k°_H (mol/(kg*bar))	d(ln(k_H))/d(1/T) (K)	Method	Reference	Comment
0.10	4600.	L	N/A
0.12	3600.	M	N/A
0.13		M	N/A
0.11		M	N/A
0.097	3500.	M	N/A
0.11	4400.	X	N/A
0.12	3900.	X	N/A
0.11	4200.	M	N/A
0.10	4100.	X	N/A
0.085		Q	N/A	missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.10	5200.	X	N/A
0.13	5200.	M	N/A
0.098	2100.	X	N/A
0.096	3700.	X	N/A
0.11	4800.	M	Gossett, 1987
0.096	4700.	X	N/A
0.11	4300.	X	N/A
0.098	4900.	X	N/A
0.099	4900.	M	N/A
0.088	1600.	X	N/A
0.10	4700.	X	Leighton and Calo, 1981
0.082		L	N/A
0.074	4800.	X	N/A
0.081	4000.	X	N/A
0.083		V	N/A
0.10		V	N/A	Value at T = 293. K.
0.24		V	N/A	Value at T = 275. K.
0.085		V	N/A
0.11		M	Pearson and McConnell, 1975	The same data was also published in missing citation. Value at T = 293. K.

Gas phase ion energetics data

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Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	9.46 ± 0.02	eV	N/A	N/A	L

Electron affinity determinations

EA (eV)	Method	Reference	Comment
0.40 ± 0.22	TDAs	Chen, Wiley, et al., 1994	B
0.29999	ECD	Wiley, Chen, et al., 1991	B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.68	PE	Kimura, Katsumata, et al., 1981	LLK
9.48	PE	Lake and Thompson, 1970	RDSH
9.45 ± 0.01	PI	Watanabe, Nakayama, et al., 1962	RDSH
9.45	PI	Bralsford, Harris, et al., 1960	RDSH
9.47 ± 0.01	PI	Watanabe, 1957	RDSH
9.6	PE	Von Niessen, Asbrink, et al., 1982	Vertical value; LBLHLM

References

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Manion, 2002
Manion, J.A., Evaluated Enthalpies of Formation of the Stable Closed Shell C1 and C2 Chlorinated Hydrocarbons, J. Phys. Chem. Ref. Data, 2002, 31, 1, 123-172, https://doi.org/10.1063/1.1420703 . [all data]

Papina and Kolesov, 1985
Papina, T.S.; Kolesov, V.P., Standard enthalpy of formation of trichloroethylene, Russ. J. Phys. Chem. (Engl. Transl.), 1985, 59, 1289-1291. [all data]

Kirkbride, 1956
Kirkbride, F.W., The heats of chlorination of some hydrocarbons and their chloro-derivatives, J. Appl. Chem., 1956, 6, 11-21. [all data]

Levanova, Bushneva, et al., 1979
Levanova, s.V.; Bushneva, I.I.; Rodova, R.M.; Rozhnov, A.M.; Treger, Yu.A.; Aprelkin, A.S., Thermodynamic stability of chloroethanes in dehydrochlorination reactions, J. Appl. Chem. USSR, 1979, 52, 1439-1442. [all data]

Levanova, Bushneva, et al., 1976
Levanova, S.V.; Bushneva, L.I.; Rodova, R.M.; Rozhnov, A.M.; Treger, Yu.A., Liquid-phase dehydrochlorination of asymmetric tetrachloroethane, Zh. Fiz. Khim., 1976, 50, 2701-2702. [all data]

Gossett, 1987
Gossett, J.M., Measurement of Henry's Law Constants for C1 and C2 Chlorinated Hydrocarbons, Environ. Sci. Technol., 1987, 21, 202-208. [all data]

Leighton and Calo, 1981
Leighton, D.T.; Calo, J.M., Distribution Coefficients of Chlorinated Hydrocarbons in Dilute Air-Water Systems for Groundwater Contamination Applications, J. Chem. Eng. Data, 1981, 26, 382-385. [all data]

Pearson and McConnell, 1975
Pearson, C.R.; McConnell, G., Chlorinated C1 and C2 Hydrocarbons in the Marine Environment, Proc. R. Soc. London, B, 1975, 189, 305-332. [all data]

Chen, Wiley, et al., 1994
Chen, E.C.M.; Wiley, J.R.; Batten, C.F.; Wentworth, W.E., Determination of the Electron Affinities of Molecules Using Negative Ion Mass Spectrometry, J. Phys. Chem., 1994, 98, 1, 88, https://doi.org/10.1021/j100052a016 . [all data]

Wiley, Chen, et al., 1991
Wiley, J.R.; Chen, E.C.M.; Chen, E.S.D.; Richardson, P.; Reed, W.R.; Wentworth, W.E., The Determination of Absolute Electron Affinities of Chlorobenzenes, Chloronaphthalenes and Chlorinated Biphenyls from Reduction Potentials, J. Electroanal. Chem. Interfac., 1991, 307, 1-2, 169, https://doi.org/10.1016/0022-0728(91)85546-2 . [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Lake and Thompson, 1970
Lake, R.F.; Thompson, H., Photoelectron spectra of halogenated ethylenes, Proc. Roy. Soc. (London), 1970, A315, 323. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Bralsford, Harris, et al., 1960
Bralsford, R.; Harris, P.V.; Price, W.C., The effect of fluorine on the electronic spectra and ionization potentials of molecules, Proc. Roy. Soc. (London), 1960, A258, 459. [all data]

Watanabe, 1957
Watanabe, K., Ionization potentials of some molecules, J. Chem. Phys., 1957, 26, 542. [all data]

Von Niessen, Asbrink, et al., 1982
Von Niessen, W.; Asbrink, L.; Bieri, G., 30.4 nm He(II) Photoelectron spectra of organic molecules. Part VI. Halogeno-compounds (C,H,X: X = Cl, Br, I), J. Electron Spectrosc. Relat. Phenom., 1982, 26, 173. [all data]

Notes

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Symbols used in this document:

EA	Electron affinity
IE (evaluated)	Recommended ionization energy
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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