Ethane, hexachloro-
- Formula: C2Cl6
- Molecular weight: 236.739
- IUPAC Standard InChI: InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8
- IUPAC Standard InChIKey: VHHHONWQHHHLTI-UHFFFAOYSA-N
- CAS Registry Number: 67-72-1
- 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: Avlothane; Carbon hexachloride; Distokal; Distopan; Distopin; Egitol; Falkitol; Fasciolin; Hexachlorethane; Hexachloroethane; Hexachloroethylene; Mottenhexe; Perchloroethane; Phenohep; CCl3CCl3; Ethane hexachloride; Ethylene hexachloride; 1,1,1,2,2,2-Hexachloroethane; Hexachlor-aethan; NCI-C04604; NA 9037; Rcra waste number U131; C2Cl6; Ethane, 1,1,1,2,2,2-hexachloro-; Fron 110; NSC 9224
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
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Individual Reactions
+
=
By formula: C2Cl4 + Cl2 = C2Cl6
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -36.70 ± 0.60 | kcal/mol | Cm | Kirkbride, 1956 | liquid phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -37. kcal/mol |
=
+
By formula: C2Cl6 = C2Cl4 + Cl2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 31.7 ± 1.0 | kcal/mol | Eqk | Puyo, Balesdent, et al., 1963 | gas phase |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.479 ± 0.095 | SI | Gaines, Kay, et al., 1966 | The Magnetron method, lacking mass analysis, is not considered reliable. G3MP2B3 calculations indicate an EA of ca. 1.1 eV.; B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 11.1 | PE | Kimura, Katsumata, et al., 1981 | LLK |
| 11.22 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
| 11.22 | PE | Katsumata and Kimura, 1975 | Vertical value; LLK |
References
Go To: Top, Reaction thermochemistry data, 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.
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]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Puyo, Balesdent, et al., 1963
Puyo, J.; Balesdent, D.; Niclause, M.; Dzierzynski, M.,
Etude analytique et thermodynamique de la pyrolyse de l'hexachloroethane en phase gazeuse.,
Compt. Rend., 1963, 256, 3471-3473. [all data]
Gaines, Kay, et al., 1966
Gaines, A.F.; Kay, J.; Page, F.M.,
Determination of Electron Affinities. Part 8. - CCl4, CHCl3, and CH2Cl2,
Trans. Farad. Soc., 1966, 62, 874, https://doi.org/10.1039/tf9666200874
. [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]
Katsumata and Kimura, 1975
Katsumata, S.; Kimura, K.,
Photoelectron spectra and sum rule consideration. Effect of chlorine substitution on ionization energies for chloroethanes, chloroacetaldehydes and chloroacetyl chlorides,
J. Electron Spectrosc. Relat. Phenom., 1975, 6, 309. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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