Ethane, hexachloro-
- Formula: C2Cl6
- Molecular weight: 236.739
- 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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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, 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 | -32.079 | kcal/mol | Review | Chase, 1998 | Data last reviewed in September, 1967 |
ΔfH°gas | -35.4 ± 1.4 | kcal/mol | Review | Manion, 2002 | weighted average of several measurements of equilibria involving C2Cl6, CCl4, and C2Cl4; DRB |
ΔfH°gas | -34.3 ± 2.3 | kcal/mol | Eqk | Puyo, Balesdent, et al., 1963 | Reanalyzed by Cox and Pilcher, 1970, Original value = -34.7 ± 1.0 kcal/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 95.086 | cal/mol*K | Review | Chase, 1998 | Data 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 | 31.16840 | 46.13241 |
B | 28.67139 | -1.441850 |
C | -24.10141 | 0.241066 |
D | 7.204281 | -0.014623 |
E | -0.405846 | -2.449080 |
F | -43.81341 | -52.07151 |
G | 122.9810 | 142.3080 |
H | -32.08009 | -32.08009 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in September, 1967 | Data last reviewed in September, 1967 |
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
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -47.6 ± 1.5 | kcal/mol | Review | Manion, 2002 | derived from recommended ΔfHgas° and ΔvapH°; DRB |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -174. ± 2. | kcal/mol | Ccb | Smith, Bjellerup, et al., 1953 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°solid,1 bar | 56.72 | cal/mol*K | N/A | Rakhmenkulov, Gutov, et al., 1975 | Entropy estimated at 13 K to be 3.10 J/mol*K.; DH |
Constant pressure heat capacity of solid
Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
47.380 | 298.15 | Rakhmenkulov, Gutov, et al., 1975 | T = 13.7 to 360 K.; DH |
52.10 | 298.5 | Seki and Momotani, 1950 | T = 295 to 351 K. Unsmoothed experimental datum.; DH |
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 |
---|---|---|---|---|---|
Tboil | 458. | K | N/A | Lecat, 1927 | Uncertainty assigned by TRC = 1. K; TRC |
Tboil | 458. | K | N/A | Lecat, 1926 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 458. ± 4. | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 12. ± 0.55 | kcal/mol | Review | Manion, 2002 | estimated from Tb using DvH/Tb correlation for other chloroethanes; DRB |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 14.1 ± 0.2 | kcal/mol | V | Ivin and Dainton, 1947 | ALS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
9.63 | 475. | A | Stephenson and Malanowski, 1987 | Based on data from 460. to 513. K.; AC |
12.2 | 360. | A | Stephenson and Malanowski, 1987 | Based on data from 345. to 460. K. See also Dykyj, 1970.; AC |
12.8 | 320. | N/A | Stull, 1947 | Based 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 458.8 | 4.20552 | 1626.945 | -76.102 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
14.1 | 331. | N/A | Stephenson and Malanowski, 1987 | Based on data from 317. to 345. K.; AC |
12.1 | 335. to 453. | N/A | Lee, 1935 | AC |
14.1 | 310. | GS,A | Nelson, 1930 | Based on data from 288. to 333. K.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.33 | 458. | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
1.93 | 318. | Domalski and Hearing, 1996 | CAL |
5.696 | 345. | ||
5.088 | 458. |
Temperature of phase transition
Ttrs (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|
454. | crystaline, I | liquid | Murrill and Breed, 1970 | DH |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.5019 | 316.8 | crystaline, III | crystaline, II | Petropavlov, Tsygankova, et al., 1988 | DH |
1.506 | 345.0 | crystaline, II | crystaline, I | Petropavlov, Tsygankova, et al., 1988 | DH |
0.6319 | 317.4 | crystaline, III | crystaline, II | Rakhmenkulov, Gutov, et al., 1975 | DH |
1.653 | 344.6 | crystaline, II | crystaline, I | Rakhmenkulov, Gutov, et al., 1975 | DH |
0.6226 | 320. | crystaline, III | crystaline, II | Murrill and Breed, 1970 | DH |
1.508 | 345. | crystaline, II | crystaline, I | Murrill and Breed, 1970 | DH |
0.6131 | 318. | crystaline, III | crystaline, II | Seki and Momotani, 1950 | DH |
1.965 | 345. | crystaline, II | crystaline, I | Seki and Momotani, 1950 | DH |
2.330 | 458. | crystaline, I | liquid | Seki and Momotani, 1950 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
1.6 | 316.8 | crystaline, III | crystaline, II | Petropavlov, Tsygankova, et al., 1988 | DH |
4.37 | 345.0 | crystaline, II | crystaline, I | Petropavlov, Tsygankova, et al., 1988 | DH |
1.99 | 317.4 | crystaline, III | crystaline, II | Rakhmenkulov, Gutov, et al., 1975 | DH |
4.80 | 344.6 | crystaline, II | crystaline, I | Rakhmenkulov, Gutov, et al., 1975 | DH |
1.95 | 320. | crystaline, III | crystaline, II | Murrill and Breed, 1970 | DH |
4.379 | 345. | crystaline, II | crystaline, I | Murrill and Breed, 1970 | DH |
1.93 | 318. | crystaline, III | crystaline, II | Seki and Momotani, 1950 | DH |
5.69 | 345. | crystaline, II | crystaline, I | Seki and Momotani, 1950 | DH |
5.50 | 458. | crystaline, I | liquid | Seki and Momotani, 1950 | DH |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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 by: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
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)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
0.25 | 5600. | L | N/A | |
0.044 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
0.12 | 2600. | X | N/A | |
0.25 | 5600. | X | N/A | |
0.10 | 2100. | X | N/A | |
0.078 | L | N/A | ||
0.81 | V | N/A | ||
0.44 | V | N/A |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, 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:
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 |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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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 | 291207 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, 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.
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]
Smith, Bjellerup, et al., 1953
Smith, L.; Bjellerup, L.; Krook, S.; Westermark, H.,
Heats of combustion of organic chloro compounds determined by the "quartz wool" method,
Acta Chem. Scand., 1953, 7, 65. [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]
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]
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, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid EA Electron affinity S°gas,1 bar Entropy of gas at standard conditions (1 bar) S°solid,1 bar Entropy of solid at standard conditions (1 bar) Tboil Boiling point Tfus Fusion (melting) point Ttrs Temperature of phase transition d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation 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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