Tetrachloroethylene

Formula: C₂Cl₄
Molecular weight: 165.833
IUPAC Standard InChI: InChI=1S/C2Cl4/c3-1(4)2(5)6
IUPAC Standard InChIKey: CYTYCFOTNPOANT-UHFFFAOYSA-N
CAS Registry Number: 127-18-4
Chemical structure:
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Other names: Ethene, tetrachloro-; Ethylene, tetrachloro-; Ankilostin; Antisal 1; Didakene; Ethylene tetrachloride; Fedal-Un; Nema; Perchlorethylene; Perchloroethylene; Perclene; PerSec; Tetlen; Tetracap; Tetrachlorethylene; Tetrachloroethene; Tetraguer; Tetraleno; Tetropil; 1,1,2,2-Tetrachloroethylene; C2Cl4; Carbon bichloride; Carbon dichloride; Czterochloroetylen; ENT 1,860; Nema, veterinary; NCI-C04580; Perawin; Perchloorethyleen, per; Perchloraethylen, per; Perchlorethylene, per; Percloroetilene; PERC; Tetrachlooretheen; Tetrachloraethen; Tetracloroetene; Tetralex; Antisol 1; Dow-per; Perchlor; Perclene D; Percosolve; PERK; Perklone; RCRA Waste Number U210; Tetravec; Tetroguer; UN 1897; Dilatin PT; 1,1,2,2-Tetrachloroethene; Freon 1110; Perclene TG; Perchloroethene; F 1110
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Condensed 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity	Value	Units	Method	Reference	Comment
Δ_fH°_liquid	-15.3 ± 1.	kcal/mol	Review	Manion, 2002	derived from recommended Δ_fH_gas° and Δ_vapH°; DRB
Δ_fH°_liquid	-13.0	kcal/mol	Cm	Kirkbride, 1956	ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-199. ± 3.	kcal/mol	Ccb	Smith, Bjellerup, et al., 1953	ALS
Quantity	Value	Units	Method	Reference	Comment
S°_liquid	57.50	cal/mol*K	N/A	Novoselova, Rabinovich, et al., 1986	DH

Constant pressure heat capacity of liquid

C_p,liquid (cal/mol*K)	Temperature (K)	Reference	Comment
35.172	298.15	Wilhelm, Lainez, et al., 1989	DH
37.74	298.15	Novoselova, Rabinovich, et al., 1986	T = 6 to 300 K.; DH
35.01	298.15	Grolier, Inglese, et al., 1982	T = 298.15 K. One data point given.; DH
33.39	298.	Kurbatov, 1948	T = 16 to 119°C, mean Cp two temperatures.; DH
35.11	298.	von Reis, 1881	T = 291 to 410 K.; DH

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
0.058	4800.	L	N/A
0.070	4500.	M	N/A
0.063		M	N/A
0.056	3600.	M	N/A
0.082		X	N/A	Value given here as cited in missing citation.
0.037		Q	N/A	missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.062	5300.	X	N/A
0.059	5500.	M	N/A
0.054	4400.	X	N/A
0.057	4900.	M	Gossett, 1987
0.054	4400.	X	N/A
0.057	5100.	X	N/A
0.065	4600.	X	N/A
0.057	5100.	M	N/A
0.036	1500.	X	N/A
0.061	4700.	X	Leighton and Calo, 1981
0.044		L	N/A
0.057	5200.	X	N/A
0.040	5000.	X	N/A
0.034		V	N/A
0.040		V	N/A	Value at T = 293. K.
0.12		V	N/A	Value at T = 275. K.
0.081		C	N/A
0.037		V	N/A
0.050		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:
LL - Sharon G. Lias and Joel F. Liebman
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)	9.326 ± 0.001	eV	N/A	N/A	L

Electron affinity determinations

EA (eV)	Method	Reference	Comment
0.640 ± 0.030	TDAs	Chen, Wiley, et al., 1994	The experimental HOF of C2Cl4 has been questioned as being too positive: Curtiss, Raghavachari, et al., 7374,11CHA/DEN; B
0.499990	ECD	Wiley, Chen, et al., 1991	B

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.3256 ± 0.0006	S	Williams and Cool, 1990	LL
9.51	PE	Kimura, Katsumata, et al., 1981	LLK
9.34	PE	Lake and Thompson, 1970	RDSH
9.32 ± 0.01	PI	Watanabe, Nakayama, et al., 1962	RDSH
9.32	PI	Bralsford, Harris, et al., 1960	RDSH
9.5	PE	Von Niessen, Asbrink, et al., 1982	Vertical value; LBLHLM

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
CCl₂⁺	14.7	?	EI	Shapiro and Lossing, 1968	RDSH

References

Go To: Top, Condensed phase thermochemistry data, Henry's Law data, Gas phase ion energetics data, Notes

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]

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]

Smith, Bjellerup, et al., 1953
Smith, L.; Bjellerup, L.; Krook, S.; Westermark, H., Heats of combustion of organic chloro compounds determined by the "quartz wool" method, Acta Chem. Scand., 1953, 7, 65. [all data]

Novoselova, Rabinovich, et al., 1986
Novoselova, N.V.; Rabinovich, I.B.; Tsvetkova, L.Ya.; Moseeva, E.M.; Babinkov, A.G., Heat capacity and thermodynamic functions of tetrachloroethylene, Zhur. Fiz. Khim., 1986, 60, 1627-1630. [all data]

Wilhelm, Lainez, et al., 1989
Wilhelm, E.; Lainez, A.; Grolier, J.-P.E., Thermodynamics of (a halogenated ethane or ethene + an n-alkane). VE and CpE of mixtures containing either 1,1,2,2-tetrachloroethane or tetrachloroethene, Fluid Phase Equilib., 1989, 49, 233-250. [all data]

Grolier, Inglese, et al., 1982
Grolier, J.-P.E.; Inglese, A.; Wilhelm, E., Excess volumes and excess heat capacities of tetrachloroethene + cyclohexane, + methylcyclohexane, + benzene, and + toluene at 298.15 K, J. Chem. Thermodynam., 1982, 14, 523-529. [all data]

Kurbatov, 1948
Kurbatov, V.Ya., Heat capacity of liquids. 2. Heat capacity and the temperature dependence of heat capacity from halogen derivatives of acylic hydrocarbons, Zh. Obshch. Kim., 1948, 18, 372-389. [all data]

von Reis, 1881
von Reis, M.A., Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht, Ann. Physik [3], 1881, 13, 447-464. [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]

Curtiss, Raghavachari, et al., 7374
Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Pople, J.A., Assesment of Gaussian-3 and density Functional Theories for a larger experimental test set, J. Chem. Phys. 112 (2000), 7374. [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]

Williams and Cool, 1990
Williams, B.A.; Cool, T.A., Multiphoton spectroscopy of Rydberg states of tetrachloroethylene, J. Chem. Phys., 1990, 93, 1521. [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]

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]

Shapiro and Lossing, 1968
Shapiro, J.S.; Lossing, F.P., Free radicals by mass spectrometry. XXXVII. The ionization potential and heat of formation of dichlorocarbene, J. Phys. Chem., 1968, 72, 1552. [all data]

Notes

Go To: Top, Condensed phase thermochemistry data, Henry's Law data, Gas phase ion energetics data, References

Symbols used in this document:

AE	Appearance energy
C_p,liquid	Constant pressure heat capacity of liquid
EA	Electron affinity
IE (evaluated)	Recommended ionization energy
S°_liquid	Entropy of liquid at standard conditions
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_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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