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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
Deltafgas-134.22kJ/molReviewChase, 1998Data last reviewed in September, 1967
Deltafgas-148.2 ± 5.7kJ/molReviewManion, 2002weighted average of several measurements of equilibria involving C2Cl6, CCl4, and C2Cl4; DRB
Deltafgas-143.5 ± 9.4kJ/molEqkPuyo, Balesdent, et al., 1963Reanalyzed by Cox and Pilcher, 1970, Original value = -145. ± 4.2 kJ/mol; ALS
Quantity Value Units Method Reference Comment
gas,1 bar397.84J/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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 1200.1200. - 6000.
A 130.4086193.0180
B 119.9611-6.032700
C -100.84031.008621
D 30.14271-0.061181
E -1.698060-10.24695
F -183.3153-217.8672
G 514.5525595.4167
H -134.2231-134.2231
ReferenceChase, 1998Chase, 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
Deltafliquid-199.2 ± 6.1kJ/molReviewManion, 2002derived from recommended «DELTA»fHgas° and «DELTA»vapH°; DRB
Quantity Value Units Method Reference Comment
Deltacsolid-727. ± 8.kJ/molCcbSmith, Bjellerup, et al., 1953ALS
Quantity Value Units Method Reference Comment
solid,1 bar237.3J/mol*KN/ARakhmenkulov, Gutov, et al., 1975Entropy estimated at 13 K to be 3.10 J/mol*K.; DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
198.24298.15Rakhmenkulov, Gutov, et al., 1975T = 13.7 to 360 K.; DH
218.0298.5Seki and Momotani, 1950T = 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, Kenneth Kroenlein 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
Deltavap51. ± 2.3kJ/molReviewManion, 2002estimated from Tb using DvH/Tb correlation for other chloroethanes; DRB
Quantity Value Units Method Reference Comment
Deltasub59.0 ± 0.8kJ/molVIvin and Dainton, 1947ALS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
40.3475.AStephenson and Malanowski, 1987Based on data from 460. - 513. K.; AC
51.2360.AStephenson and Malanowski, 1987Based on data from 345. - 460. K. See also Dykyj, 1970.; AC
53.7320.N/AStull, 1947Based on data from 305. - 458. K.; 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
305.9 - 458.84.211231626.945-76.102Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
58.9331.N/AStephenson and Malanowski, 1987Based on data from 317. - 345. K.; AC
50.5335. - 453.N/ALee, 1935AC
59.0310.GS,ANelson, 1930Based on data from 288. - 333. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
9.75458.Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
8.07318.Domalski and Hearing, 1996CAL
23.83345.
21.29458.

Temperature of phase transition

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

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
2.100316.8crystaline, IIIcrystaline, IIPetropavlov, Tsygankova, et al., 1988DH
6.300345.0crystaline, IIcrystaline, IPetropavlov, Tsygankova, et al., 1988DH
2.644317.4crystaline, IIIcrystaline, IIRakhmenkulov, Gutov, et al., 1975DH
6.916344.6crystaline, IIcrystaline, IRakhmenkulov, Gutov, et al., 1975DH
2.605320.crystaline, IIIcrystaline, IIMurrill and Breed, 1970DH
6.310345.crystaline, IIcrystaline, IMurrill and Breed, 1970DH
2.565318.crystaline, IIIcrystaline, IISeki and Momotani, 1950DH
8.222345.crystaline, IIcrystaline, ISeki and Momotani, 1950DH
9.749458.crystaline, IliquidSeki and Momotani, 1950DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
6.6316.8crystaline, IIIcrystaline, IIPetropavlov, Tsygankova, et al., 1988DH
18.3345.0crystaline, IIcrystaline, IPetropavlov, Tsygankova, et al., 1988DH
8.33317.4crystaline, IIIcrystaline, IIRakhmenkulov, Gutov, et al., 1975DH
20.1344.6crystaline, IIcrystaline, IRakhmenkulov, Gutov, et al., 1975DH
8.16320.crystaline, IIIcrystaline, IIMurrill and Breed, 1970DH
18.32345.crystaline, IIcrystaline, IMurrill and Breed, 1970DH
8.08318.crystaline, IIIcrystaline, IISeki and Momotani, 1950DH
23.8345.crystaline, IIcrystaline, ISeki and Momotani, 1950DH
23.0458.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:


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

Tetrachloroethylene + Chlorine = Ethane, hexachloro-

By formula: C2Cl4 + Cl2 = C2Cl6

Quantity Value Units Method Reference Comment
Deltar-153.6 ± 2.5kJ/molCmKirkbride, 1956liquid phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -150. kJ/mol

Ethane, hexachloro- = Tetrachloroethylene + Chlorine

By formula: C2Cl6 = C2Cl4 + Cl2

Quantity Value Units Method Reference Comment
Deltar132.6 ± 4.2kJ/molEqkPuyo, Balesdent, et al., 1963gas phase

IR Spectrum

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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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 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
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Vibrational and/or electronic energy levels, 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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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 291207

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


Vibrational and/or electronic energy levels

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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: Takehiko Shimanouchi

Symmetry:   D3d     Symmetry Number sigma = 6


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1g 1 CC str 975  C  ia 975 sln.
a1g 2 CCl3 str 431  C  ia 431 sln.
a1g 3 CCl3 s-deform 170  C  ia 170 sln.
a1u 4 Torsion 61  D  ia  ia
a2u 5 CCl3 s-str 675  C 675 S sln.  ia OC(«nu»4+«nu»10,«nu»4+«nu»11)
a2u 6 CCl3 s-deform 372  C 372 S sln.  ia
eg 7 CCl3 d-str 859  C  ia 859 sln.
eg 8 CCl3 d-str 340  C  ia 340 sln.
eg 9 CCl3 d-deform 223  C  ia 223 sln.
eu 10 CCl3 rock 778  C 778 VS sln.  ia
eu 11 CCl3 d-deform 271  C 271 S sln.  ia
eu 12 CCl3 rock 114  C 114 W sln.  ia

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
WWeak
iaInactive
OCFrequency estimated from an overtone or a combination tone indicated in the parentheses.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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]

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]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References