Ethane, 1,1,1,2-tetrachloro-

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Gas 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
Δfgas-36.40 ± 0.57kcal/molReviewManion, 2002derived from recommended ΔfHliquid° and ΔvapH°; DRB
Δfgas-32.42kcal/molEqkLevanova, Bushneva, et al., 1976At 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
Δfliquid-46.22 ± 0.55kcal/molReviewManion, 2002employed combustion calorimetry data of Gundry and Head, 1978 with increased uncertainty to reflect other data; DRB
Δfliquid-46.24 ± 0.32kcal/molCcrGundry and Head, 1978, 2ALS
Δfliquid-42.5kcal/molEqkLevanova, Bushneva, et al., 1976At 333 K; ALS
Quantity Value Units Method Reference Comment
Δcliquid-232.77 ± 0.31kcal/molCcrGundry and Head, 1978, 2ALS

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
Tboil411.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil403.7KN/AWeast and Grasselli, 1989BS
Tboil402.95KN/AKovac, Svoboda, et al., 1985Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Δvap9.8 ± 0.1kcal/molReviewManion, 2002employed value suggested by Gundry and Head, 1978 fit to vapor pressure data; DRB
Δvap10.9 ± 0.02kcal/molCMajer, Sváb, et al., 1980AC
Δvap10.08kcal/molELevanova, Bushneva, et al., 1976At 333 K; ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
9.58331.AStephenson and Malanowski, 1987Based on data from 316. to 447. K. See also Dykyj, 1970.; AC
9.37347.N/ADreisbach and Shrader, 1949Based 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 (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
332.46 to 403.34.025311370.398-62.902Dreisbach and Shrader, 1949Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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

Ethane, 1,1,1,2-tetrachloro- = Hydrogen chloride + Trichloroethylene

By formula: C2H2Cl4 = HCl + C2HCl3

Quantity Value Units Method Reference Comment
Δr10.5kcal/molEqkLevanova, Bushneva, et al., 1979gas phase
Δr10.85kcal/molEqkLevanova, Bushneva, et al., 1976liquid phase; At 333 K

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

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

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference
0.454600.XN/A
0.404800.MN/A
0.344500.XN/A
0.36 LN/A
0.37 VN/A
2.2 VN/A

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
11.1PEKimura, Katsumata, et al., 1981 
11.45PEKatsumata and Kimura, 1975Vertical 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)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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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

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References