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:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - 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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Gas phase ion energetics data
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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