Cyclohexane, 1,1-dimethyl-
- Formula: C8H16
- Molecular weight: 112.2126
- IUPAC Standard InChIKey: QEGNUYASOUJEHD-UHFFFAOYSA-N
- CAS Registry Number: 590-66-9
- 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: Gem-Dimethylcyclohexane; 1,1-Dimethylcyclohexane
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Gas phase ion energetics data
Go To: Top, Gas Chromatography, 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:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.50 ± 0.05 | EI | Holmes and Lossing, 1991 | LL |
9.42 | EQ | Sieck and Mautner(Meot-Ner), 1982 | LBLHLM |
Gas Chromatography
Go To: Top, 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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | CP Sil 2 | 60. | 789.8 | Estel, Mohnke, et al., 1995 | 100. m/0.25 mm/0.25 μm |
Capillary | Squalane | 25. | 780. | Hilal, Carreira, et al., 1994 | |
Packed | OV-101 | 120. | 795. | Litvinenko, Isakova, et al., 1988 | He, Chromaton W AW; Column length: 2.4 m |
Packed | Squalane | 50. | 786.4 | Litvinenko, Isakova, et al., 1988 | |
Capillary | Squalane | 50. | 786.9 | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | Squalane | 70. | 792. | Lunskii and Paizanskaya, 1988 | He; Column length: 50. m; Column diameter: 0.22 mm |
Capillary | OV-101 | 40. | 779.8 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
Capillary | OV-101 | 50. | 782.6 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
Capillary | OV-101 | 60. | 785.4 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
Capillary | OV-101 | 70. | 788.5 | Boneva and Dimov, 1986 | 100. m/0.27 mm/0.9 μm |
Capillary | Squalane | 50. | 787.1 | Krupcik, Cellar, et al., 1986 | Column length: 180. m; Column diameter: 0.25 mm |
Capillary | DB-1 | 60. | 786.1 | Lubeck and Sutton, 1983 | Column length: 60. m; Column diameter: 0.264 mm |
Capillary | DB-1 | 60. | 786.5 | Lubeck and Sutton, 1983 | 60. m/0.259 mm/1. μm |
Capillary | OV-101 | 50. | 783. | Johansen and Ettre, 1982 | 100. m/0.27 mm/0.20 μm |
Capillary | OV-101 | 50. | 783. | Johansen and Ettre, 1982 | 55. m/0.27 mm/0.9 μm |
Capillary | SF-96 | 50. | 782. | Johansen and Ettre, 1982 | 91.4 m/0.31 mm/0.20 μm |
Capillary | Squalane | 86. | 797.6 | Nabivach and Kirilenko, 1979 | N2; Column length: 50. m |
Capillary | Squalane | 86. | 797.7 | Nabivach and Kirilenko, 1979 | N2; Column length: 50. m |
Capillary | Squalane | 70. | 791.3 | Nabivach and Kirilenko, 1979 | N2; Column length: 50. m |
Capillary | Squalane | 70. | 792.7 | Nabivach and Kirilenko, 1979 | N2; Column length: 50. m |
Capillary | Squalane | 50. | 787. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 793. | Rijks and Cramers, 1974 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Vacuum Grease Oil (VM-4) | 35. | 784. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 45. | 788. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 50. | 789. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 58. | 792. | Sidorov, Petrova, et al., 1972 | |
Capillary | Vacuum Grease Oil (VM-4) | 68. | 796. | Sidorov, Petrova, et al., 1972 | |
Capillary | Squalane | 70. | 786. | Dimov and Schopov, 1971 | Column length: 100. m; Column diameter: 0.25 mm |
Packed | Vacuum Grease Oil (VM-4) | 35. | 784. | Sidorov, Ivanova, et al., 1971 | |
Packed | SE-30 | 80. | 784. | Mitra and Saha, 1970 | N2 |
Capillary | Squalane | 70. | 792. | Schomburg, 1966 |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 778. | Hayes and Pitzer, 1982 | 110. m/0.25 mm/0.20 μm, He, 1. K/min; Tstart: 35. C; Tend: 200. C |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH-100 | 780.3 | Haagen-Smit Laboratory, 1997 | He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min) |
Capillary | DB-1 | 783. | Hoekman, 1993 | 60. m/0.32 mm/1.0 μm, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH | 784.2 | Censullo, Jones, et al., 2003 | 50. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min |
Capillary | SPB-1 | 778.31 | LECO Corporation, 2003 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 10. K/min, 250. C @ 2. min |
Capillary | OV-101 | 782.5 | Yin, Liu, et al., 2001 | N2, 1. K/min; Column length: 80. m; Column diameter: 0.22 mm; Tstart: 30. C; Tend: 130. C |
Capillary | Petrocol DH | 779.57 | Subramaniam, Bochniak, et al., 1994 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | Petrocol DH | 780. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | OV-101 | 778. | Hayes and Pitzer, 1981 | 108. m/0.25 mm/0.2 μm, 1. K/min; Tstart: 35. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 791.12 | Hassoun, Pilling, et al., 1999 | 50. m/0.25 mm/1. μm, He; Program: -50C(2min) => 49.9C/min => 35C(10min) => 3C/min => 200C(2min) => 40C/min => 240C(30min) |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Methyl Silicone | 50. | 787. | N/A | N2; Column length: 74.6 m; Column diameter: 0.28 mm |
Capillary | Squalane | 100. | 797. | Krupcik, Cellar, et al., 1986, 2 | Column length: 180. m; Column diameter: 0.25 mm |
Capillary | Squalane | 40. | 784. | Krupcik, Cellar, et al., 1986, 2 | Column length: 180. m; Column diameter: 0.25 mm |
Capillary | Squalane | 70. | 792. | Krupcik, Cellar, et al., 1986, 2 | Column length: 180. m; Column diameter: 0.25 mm |
Capillary | OV-101 | 50. | 782. | Wu and Lu, 1984 | |
Capillary | OV-101 | 70. | 788. | Wu and Lu, 1984 | |
Capillary | Squalane | 86. | 791. | Vigdergauz and Martynov, 1971 | He; Column length: 150. m; Column diameter: 0.35 mm |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane: CP-Sil 5 CB | 782. | Bramston-Cook, 2013 | 60. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min |
Capillary | Petrocol DH | 780. | Supelco, 2012 | 100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min |
Capillary | PONA | 783. | Zhang, Ding, et al., 2009 | 50. m/0.20 mm/0.50 μm, Nitrogen, 35. C @ 15. min, 2. K/min, 200. C @ 10. min |
Capillary | SE-54 | 785. | Guan, Li, et al., 1995 | 60. C @ 2. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 200. C |
Capillary | Squalane | 786.6 | Krupcik, Cellar, et al., 1986 | 0.1 K/min; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 788.6 | Krupcik, Cellar, et al., 1986 | 0.2 K/min; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 791.7 | Krupcik, Cellar, et al., 1986 | 0.4 K/min; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 794.1 | Krupcik, Cellar, et al., 1986 | 0.6 K/min; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 796.1 | Krupcik, Cellar, et al., 1986 | 0.8 K/min; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 797.9 | Krupcik, Cellar, et al., 1986 | 1. K/min; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 786. | Krupcik, Cellar, et al., 1986, 2 | 0.1 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C |
Capillary | Squalane | 787. | Krupcik, Cellar, et al., 1986, 2 | 0.2 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C |
Capillary | Squalane | 789. | Krupcik, Cellar, et al., 1986, 2 | 0.4 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C |
Capillary | Squalane | 791. | Krupcik, Cellar, et al., 1986, 2 | 0.6 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C |
Capillary | Squalane | 793. | Krupcik, Cellar, et al., 1986, 2 | 0.8 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C |
Capillary | Squalane | 794. | Krupcik, Cellar, et al., 1986, 2 | 1.0 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Squalane | 792. | Chen, 2008 | Program: not specified |
Capillary | Squalane | 784. | Chen, 2008 | Program: not specified |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Holmes and Lossing, 1991
Holmes, J.L.; Lossing, F.P.,
Ionization energies of homologous organic compounds and correlation with molecular size,
Org. Mass Spectrom., 1991, 26, 537. [all data]
Sieck and Mautner(Meot-Ner), 1982
Sieck, L.W.; Mautner(Meot-Ner), M.,
Ionization energies and entropies of cycloalkanes. Kinetics of free energy controlled charge-transfer reactions,
J. Phys. Chem., 1982, 86, 3646. [all data]
Estel, Mohnke, et al., 1995
Estel, D.; Mohnke; Biermans; Rotzsche,
The analysis of C4-C11 hydrocarbons in naphtha and reformate with a new apolar fused silica column,
J. Hi. Res. Chromatogr., 1995, 18, 7, 403-412, https://doi.org/10.1002/jhrc.1240180703
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Hilal, Carreira, et al., 1994
Hilal, S.H.; Carreira, L.A.; Karickhoff, S.W.; Melton, C.M.,
Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure,
J. Chromatogr. A, 1994, 662, 2, 269-280, https://doi.org/10.1016/0021-9673(94)80515-6
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Litvinenko, Isakova, et al., 1988
Litvinenko, G.S.; Isakova, L.A.; Rubanyk, N.N.,
Quantitative correlation between structure of stereoisomeric saturated cyclic compounds and gas-chromatographic retention indices. I. Methysubstituted,
Izv. AN Kaz. SSR, Ser. Khim., 1988, 5, 54-66. [all data]
Lunskii and Paizanskaya, 1988
Lunskii, M.Kh.; Paizanskaya, I.L.,
Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate,
Zh. Anal. Khim., 1988, 43, 127-135. [all data]
Boneva and Dimov, 1986
Boneva, S.; Dimov, N.,
Unified retention index of hydrocarbons separated on dimethylsilicone OV-101,
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Krupcik, Cellar, et al., 1986
Krupcik, J.; Cellar, P.; Repka, D.; Garaj, J.; Guiochon, G.,
Use of Kováts retention indices for characterization of solutes in linear temperature-programmed capillary gas-liquid chromatography,
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Lubeck and Sutton, 1983
Lubeck, A.J.; Sutton, DL.,
Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries,
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Johansen and Ettre, 1982
Johansen, N.G.; Ettre, L.S.,
Retention index values of hydrocarbons on open-tubular columns coated with methylsilicone liquid phases,
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Nabivach and Kirilenko, 1979
Nabivach, V.M.; Kirilenko, A.V.,
The use of retention indices for identifying the components of crude benzene,
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Rijks and Cramers, 1974
Rijks, J.A.; Cramers, C.A.,
High precision capillary gas chromatography of hydrocarbons,
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Sidorov, Petrova, et al., 1972
Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P.,
Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography
in Processes in chromatographic columns. Vol.17, 1972, 14-25. [all data]
Dimov and Schopov, 1971
Dimov, N.; Schopov, D.,
Empirische korrektion der physikalisch-chemischen retentionsindexe von kohlenwasserstoffen auf squalan,
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Sidorov, Ivanova, et al., 1971
Sidorov, R.I.; Ivanova, M.P.; Petrova, V.I.,
Temperature dependence of cycloalkane's retention and its using in identification of structure,
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Mitra, G.D.; Saha, N.C.,
Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods,
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Schomburg, 1966
Schomburg, G.,
Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesättigte cyclische Kohlenwasserstoffe,
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Hayes and Pitzer, 1982
Hayes, P.C., Jr.; Pitzer, E.W.,
Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices,
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Haagen-Smit Laboratory, 1997
Haagen-Smit Laboratory,
Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22. [all data]
Hoekman, 1993
Hoekman, S.K.,
Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions,
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Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography,
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LECO Corporation, 2003
LECO Corporation,
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Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane,
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Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101,
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Vigdergauz, M.S.; Martynov, A.A.,
Some applications of the gas chromatographic linear retention indices,
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Bramston-Cook, R.,
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Supelco, 2012
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Chen, H.-F.,
Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression,
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Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
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