Cyclohexane, chloro-

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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-166.5 ± 1.9kJ/molCcbAn and Guo, 1995Author was aware that data differs from previously reported values; HCl(1:600 H2O)
Δfgas-163.98 ± 0.62kJ/molCmDiky, Kabo, et al., 1994 
Δfgas-164. ± 3.kJ/molCmKirkbride, 1956Heat of formation derived by Cox and Pilcher, 1970

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

Ionization energy determinations

IE (eV) Method Reference Comment
10.10 ± 0.01PISergeev, Akopyan, et al., 1973LLK
10.67PESergeev, Akopyan, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H6+11.07 ± 0.03?PISergeev, Akopyan, et al., 1973LLK
C4H7+11.52 ± 0.05?PISergeev, Akopyan, et al., 1973LLK
C4H8+10.2 ± 0.01?PISergeev, Akopyan, et al., 1973LLK
C4H9+10.56 ± 0.02?PISergeev, Akopyan, et al., 1973LLK
C5H7+10.67 ± 0.05?PISergeev, Akopyan, et al., 1973LLK
C5H9+11.01 ± 0.02?PISergeev, Akopyan, et al., 1973LLK
C6H9+10.40 ± 0.02?PISergeev, Akopyan, et al., 1973LLK
C6H10+10.10 ± 0.05?PISergeev, Akopyan, et al., 1973LLK
C6H11+10.20 ± 0.05?PISergeev, Akopyan, et al., 1973LLK

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedApolane150.918.Evans and Haken, 1987He, Chromosorb G AW DCMS; Column length: 3.7 m
PackedApolane150.918.Haken and Vernon, 1986Chromosorb G AW DCMS; Column length: 3.7 m
PackedSE-30150.905.Tiess, 1984Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
PackedApiezon L130.922.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M150.1173.Haken and Vernon, 1986Chromosorb G AW DCMS; Column length: 3.7 m; Column diameter: 6.4 mm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPetrocol DH867.White, Hackett, et al., 1992100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
PackedSE-30888.Buchman, Cao, et al., 1984He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m
PackedSE-30888.Buchman, Cao, et al., 1984He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m

Van Den Dool and Kratz RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
PackedCarbowax 20M1163.Buchman, Cao, et al., 1984He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m
PackedCarbowax 20M1163.Buchman, Cao, et al., 1984He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101867.Zenkevich, Eliseenkov, et al., 200925. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 60. C; Tend: 240. C
CapillaryOV-101870.Zenkevich, Eliseenkov, et al., 200925. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 60. C; Tend: 240. C
CapillaryOV-101870.Zenkevich, Eliseenkov, et al., 200925. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 60. C; Tend: 240. C
CapillaryOV-101870.Zenkevich, Eliseenkov, et al., 200925. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 60. C; Tend: 240. C
CapillaryOV-101871.Zenkevich, Eliseenkov, et al., 200925. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 60. C; Tend: 240. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxanes874.Zenkevich, Eliseenkov, et al., 2006Program: not specified
CapillaryMethyl Silicone922.N/AProgram: not specified
CapillaryMethyl Silicone874.Zenkevich, 1998Program: not specified
CapillaryPolydimethyl siloxanes874.Zenkevich and Chupalov, 1996Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1163.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

An and Guo, 1995
An, X.-W.; Guo, D.-J., Formation enthalpies and non-bonding interactions of hexachlorocyclohexanes, Thermochim. Acta, 1995, 253, 235-242. [all data]

Diky, Kabo, et al., 1994
Diky, V.V.; Kabo, G.J.; Kozyro, A.A.; Krasulin, A.P.; Sevruk, V.M., Thermodynamic properties of crystalline and liquid chlorocyclohexane and inversion of ring, J. Chem. Thermodyn., 1994, 26, 1001-1013. [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]

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

Sergeev, Akopyan, et al., 1973
Sergeev, Yu.L.; Akopyan, M.E.; Vilesov, F.I.; Chizhov, Yu.V., Photoionization processes in gaseous cyclohexane, and chloro- and bromocyclohexane, High Energy Chem., 1973, 7, 369, In original 418. [all data]

Evans and Haken, 1987
Evans, M.B.; Haken, J.K., Dispersion and selectivity indices of the halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 1987, 389, 240-244, https://doi.org/10.1016/S0021-9673(01)94428-0 . [all data]

Haken and Vernon, 1986
Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 1986, 361, 57-61, https://doi.org/10.1016/S0021-9673(01)86893-X . [all data]

Tiess, 1984
Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Buchman, Cao, et al., 1984
Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 1984, 312, 75-90, https://doi.org/10.1016/S0021-9673(01)92765-7 . [all data]

Zenkevich, Eliseenkov, et al., 2009
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Chromatographic Identification of Cyclohexane Chlorination Products by an Additive Scheme for the Prediction of Retention Indices, Chromatographia, 2009, 70, 5/6, 839-849, https://doi.org/10.1365/s10337-009-1213-x . [all data]

Zenkevich, Eliseenkov, et al., 2006
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 2006, 3, 2, 131-140. [all data]

Zenkevich, 1998
Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 1998, 21, 10, 565-568, https://doi.org/10.1002/(SICI)1521-4168(19981001)21:10<565::AID-JHRC565>3.0.CO;2-6 . [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]


Notes

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