Ethane, hexachloro-

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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-32.079kcal/molReviewChase, 1998Data last reviewed in September, 1967
Δfgas-35.4 ± 1.4kcal/molReviewManion, 2002weighted average of several measurements of equilibria involving C2Cl6, CCl4, and C2Cl4; DRB
Δfgas-34.3 ± 2.3kcal/molEqkPuyo, Balesdent, et al., 1963Reanalyzed by Cox and Pilcher, 1970, Original value = -34.7 ± 1.0 kcal/mol; ALS
Quantity Value Units Method Reference Comment
gas,1 bar95.086cal/mol*KReviewChase, 1998Data last reviewed in September, 1967

Gas Phase Heat Capacity (Shomate Equation)

Cp° = A + B*t + C*t2 + D*t3 + E/t2
H° − H°298.15= A*t + B*t2/2 + C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 − E/(2*t2) + G
    Cp = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. to 1200.1200. to 6000.
A 31.1684046.13241
B 28.67139-1.441850
C -24.101410.241066
D 7.204281-0.014623
E -0.405846-2.449080
F -43.81341-52.07151
G 122.9810142.3080
H -32.08009-32.08009
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in September, 1967 Data last reviewed in September, 1967

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:
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
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil458.KN/ALecat, 1927Uncertainty assigned by TRC = 1. K; TRC
Tboil458.KN/ALecat, 1926Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Tfus458. ± 4.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Δvap12. ± 0.55kcal/molReviewManion, 2002estimated from Tb using DvH/Tb correlation for other chloroethanes; DRB
Quantity Value Units Method Reference Comment
Δsub14.1 ± 0.2kcal/molVIvin and Dainton, 1947ALS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
9.63475.AStephenson and Malanowski, 1987Based on data from 460. to 513. K.; AC
12.2360.AStephenson and Malanowski, 1987Based on data from 345. to 460. K. See also Dykyj, 1970.; AC
12.8320.N/AStull, 1947Based on data from 305. to 458. K.; 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
305.9 to 458.84.205521626.945-76.102Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
14.1331.N/AStephenson and Malanowski, 1987Based on data from 317. to 345. K.; AC
12.1335. to 453.N/ALee, 1935AC
14.1310.GS,ANelson, 1930Based on data from 288. to 333. K.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.33458.Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
1.93318.Domalski and Hearing, 1996CAL
5.696345.
5.088458.

Temperature of phase transition

Ttrs (K) Initial Phase Final Phase Reference Comment
454.crystaline, IliquidMurrill and Breed, 1970DH

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.5019316.8crystaline, IIIcrystaline, IIPetropavlov, Tsygankova, et al., 1988DH
1.506345.0crystaline, IIcrystaline, IPetropavlov, Tsygankova, et al., 1988DH
0.6319317.4crystaline, IIIcrystaline, IIRakhmenkulov, Gutov, et al., 1975DH
1.653344.6crystaline, IIcrystaline, IRakhmenkulov, Gutov, et al., 1975DH
0.6226320.crystaline, IIIcrystaline, IIMurrill and Breed, 1970DH
1.508345.crystaline, IIcrystaline, IMurrill and Breed, 1970DH
0.6131318.crystaline, IIIcrystaline, IISeki and Momotani, 1950DH
1.965345.crystaline, IIcrystaline, ISeki and Momotani, 1950DH
2.330458.crystaline, IliquidSeki and Momotani, 1950DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
1.6316.8crystaline, IIIcrystaline, IIPetropavlov, Tsygankova, et al., 1988DH
4.37345.0crystaline, IIcrystaline, IPetropavlov, Tsygankova, et al., 1988DH
1.99317.4crystaline, IIIcrystaline, IIRakhmenkulov, Gutov, et al., 1975DH
4.80344.6crystaline, IIcrystaline, IRakhmenkulov, Gutov, et al., 1975DH
1.95320.crystaline, IIIcrystaline, IIMurrill and Breed, 1970DH
4.379345.crystaline, IIcrystaline, IMurrill and Breed, 1970DH
1.93318.crystaline, IIIcrystaline, IISeki and Momotani, 1950DH
5.69345.crystaline, IIcrystaline, ISeki and Momotani, 1950DH
5.50458.crystaline, IliquidSeki and Momotani, 1950DH

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:


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 Comment
0.255600.LN/A 
0.044 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.122600.XN/A 
0.255600.XN/A 
0.102100.XN/A 
0.078 LN/A 
0.81 VN/A 
0.44 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 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 ± 0.095SIGaines, Kay, et al., 1966The 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
11.1PEKimura, Katsumata, et al., 1981LLK
11.22PEKimura, Katsumata, et al., 1981Vertical value; LLK
11.22PEKatsumata and Kimura, 1975Vertical value; LLK

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law 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.

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

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]

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]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Lecat, 1927
Lecat, M., New binary azeotropes: 7th list, Ann. Soc. Sci. Bruxelles, Ser. B, 1927, 47, 108-14. [all data]

Lecat, 1926
Lecat, M., New binary azeotropes: 3rd list, Ann. Soc. Sci. Bruxelles, Ser. B, 1926, 45, 284-94. [all data]

Ivin and Dainton, 1947
Ivin, K.J.; Dainton, F.S., The vapour pressures, latent heats of sublimation and transition points of solid hexachloroethane, Trans. Faraday Soc., 1947, 43, 32. [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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Lee, 1935
Lee, P.J.V.D., «65533»ber den Dampfdruck des Hexachlor«65533»thans, Z. Anorg. Allg. Chem., 1935, 223, 3, 213-216, https://doi.org/10.1002/zaac.19352230304 . [all data]

Nelson, 1930
Nelson, O.A., Vapor Pressures of Fumigants, Ind. Eng. Chem., 1930, 22, 9, 971-972, https://doi.org/10.1021/ie50249a020 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Murrill and Breed, 1970
Murrill, E.; Breed, L.W., Solid-solid phase transitions determined by differental scanning calorimetry Part II. Octahedral substances, Thermochim. Acta, 1970, 1, 409-414. [all data]

Petropavlov, Tsygankova, et al., 1988
Petropavlov, N.N.; Tsygankova, I.G.; Teslenko, L.A., Microcalorimetric investigation of polymorphic transitions in organic crystals, Sov. Phys. Crystallogr., 1988, 33(6), 853-855. [all data]

Rakhmenkulov, Gutov, et al., 1975
Rakhmenkulov, S.S.; Gutov, S.A.; Paukov, I.E., The heat capacity of hexachloroethane in the temperature range 13.7-360 K and the temperatures and enthalpies of its phase transition, Zhur. Fiz. Khim., 1975, 49, 2722. [all data]

Seki and Momotani, 1950
Seki, S.; Momotani, M., Heats of transition of hexachloroethane, Bull. Chem. Soc. Japan, 1950, 23, 30-31. [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, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, References