Ethane, 1,1,1,2-tetrachloro-
- Formula: C2H2Cl4
- Molecular weight: 167.849
- IUPAC Standard InChIKey: QVLAWKAXOMEXPM-UHFFFAOYSA-N
- CAS Registry Number: 630-20-6
- 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: 1,1,1,2-Tetrachloroethane; CH2ClCCl3; NCI-C52459; Rcra waste number U208
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -152.3 ± 2.4 | kJ/mol | Review | Manion, 2002 | derived from recommended ΔfHliquid° and ΔvapH°; DRB |
ΔfH°gas | -135.6 | kJ/mol | Eqk | Levanova, Bushneva, et al., 1976 | At 333 K; ALS |
Condensed phase thermochemistry data
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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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -193.4 ± 2.3 | kJ/mol | Review | Manion, 2002 | employed combustion calorimetry data of Gundry and Head, 1978 with increased uncertainty to reflect other data; DRB |
ΔfH°liquid | -193.5 ± 1.4 | kJ/mol | Ccr | Gundry and Head, 1978, 2 | ALS |
ΔfH°liquid | -178. | kJ/mol | Eqk | Levanova, Bushneva, et al., 1976 | At 333 K; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -973.9 ± 1.3 | kJ/mol | Ccr | Gundry and Head, 1978, 2 | ALS |
Phase change data
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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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 411.2 | K | N/A | Aldrich Chemical Company Inc., 1990 | BS |
Tboil | 403.7 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 402.95 | K | N/A | Kovac, Svoboda, et al., 1985 | Uncertainty assigned by TRC = 0.2 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 41.1 ± 0.5 | kJ/mol | Review | Manion, 2002 | employed value suggested by Gundry and Head, 1978 fit to vapor pressure data; DRB |
ΔvapH° | 45.7 ± 0.1 | kJ/mol | C | Majer, Sváb, et al., 1980 | AC |
ΔvapH° | 42.17 | kJ/mol | E | Levanova, Bushneva, et al., 1976 | At 333 K; ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
40.1 | 331. | A | Stephenson and Malanowski, 1987 | Based on data from 316. to 447. K. See also Dykyj, 1970.; AC |
39.2 | 347. | N/A | Dreisbach and Shrader, 1949 | Based on data from 332. to 403. K. See also Dreisbach and Martin, 1949.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
332.46 to 403.3 | 4.03102 | 1370.398 | -62.902 | Dreisbach and Shrader, 1949 | Coefficents calculated by NIST from author's data. |
Reaction thermochemistry data
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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
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
By formula: C2H2Cl4 = HCl + C2HCl3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 43.9 | kJ/mol | Eqk | Levanova, Bushneva, et al., 1979 | gas phase |
ΔrH° | 45.40 | kJ/mol | Eqk | Levanova, Bushneva, et al., 1976 | liquid phase; At 333 K |
Gas phase ion energetics data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
11.1 | PE | Kimura, Katsumata, et al., 1981 | |
11.45 | PE | Katsumata and Kimura, 1975 | Vertical value |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center, 1998. |
NIST MS number | 290888 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
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]
Gundry and Head, 1978
Gundry, H.A.; Head, A.J.,
J. Chem. Thermodyn., 1978, 10, 195. [all data]
Gundry and Head, 1978, 2
Gundry, H.A.; Head, A.J.,
Thermodynamic properties of aliphatic halogen compounds 4. The enthalpy of combustion of 1,1,1,2-tetrachloroethane,
J. Chem. Thermodyn., 1978, 10, 195-200. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Kovac, Svoboda, et al., 1985
Kovac, A.; Svoboda, J.; Ondrus, I.,
Vapour-liquid equilibrium of some binary systems containing 1,1,2-trichloroethane,
Chem. Zvesti, 1985, 39, 6, 737. [all data]
Majer, Sváb, et al., 1980
Majer, V.; Sváb, L.; Svoboda, V.,
Enthalpies of vaporization and cohesive energies for a group of chlorinated hydrocarbons,
The Journal of Chemical Thermodynamics, 1980, 12, 9, 843-847, https://doi.org/10.1016/0021-9614(80)90028-2
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Dykyj, 1970
Dykyj, J.,
Petrochemica, 1970, 10, 2, 51. [all data]
Dreisbach and Shrader, 1949
Dreisbach, R.R.; Shrader, S.A.,
Vapor Pressure--Temperature Data on Some Organic Compounds,
Ind. Eng. Chem., 1949, 41, 12, 2879-2880, https://doi.org/10.1021/ie50480a054
. [all data]
Dreisbach and Martin, 1949
Dreisbach, R.R.; Martin, R.A.,
Physical Data on Some Organic Compounds,
Ind. Eng. Chem., 1949, 41, 12, 2875-2878, https://doi.org/10.1021/ie50480a053
. [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]
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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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