Cyclohexane, 1,1-dimethyl-

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Gas phase ion energetics data

Go To: Top, Mass spectrum (electron ionization), 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 ± 0.05EIHolmes and Lossing, 1991LL
9.42EQSieck and Mautner(Meot-Ner), 1982LBLHLM

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-5331
NIST MS number 234851

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Gas Chromatography

Go To: Top, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryCP Sil 260.789.8Estel, Mohnke, et al., 1995100. m/0.25 mm/0.25 μm
CapillarySqualane25.780.Hilal, Carreira, et al., 1994 
PackedOV-101120.795.Litvinenko, Isakova, et al., 1988He, Chromaton W AW; Column length: 2.4 m
PackedSqualane50.786.4Litvinenko, Isakova, et al., 1988 
CapillarySqualane50.786.9Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillarySqualane70.792.Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillaryOV-10140.779.8Boneva and Dimov, 1986100. m/0.27 mm/0.9 μm
CapillaryOV-10150.782.6Boneva and Dimov, 1986100. m/0.27 mm/0.9 μm
CapillaryOV-10160.785.4Boneva and Dimov, 1986100. m/0.27 mm/0.9 μm
CapillaryOV-10170.788.5Boneva and Dimov, 1986100. m/0.27 mm/0.9 μm
CapillarySqualane50.787.1Krupcik, Cellar, et al., 1986Column length: 180. m; Column diameter: 0.25 mm
CapillaryDB-160.786.1Lubeck and Sutton, 1983Column length: 60. m; Column diameter: 0.264 mm
CapillaryDB-160.786.5Lubeck and Sutton, 198360. m/0.259 mm/1. μm
CapillaryOV-10150.783.Johansen and Ettre, 1982100. m/0.27 mm/0.20 μm
CapillaryOV-10150.783.Johansen and Ettre, 198255. m/0.27 mm/0.9 μm
CapillarySF-9650.782.Johansen and Ettre, 198291.4 m/0.31 mm/0.20 μm
CapillarySqualane86.797.6Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane86.797.7Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane70.791.3Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane70.792.7Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane50.787.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.793.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillaryVacuum Grease Oil (VM-4)35.784.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)45.788.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)50.789.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)58.792.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)68.796.Sidorov, Petrova, et al., 1972 
CapillarySqualane70.786.Dimov and Schopov, 1971Column length: 100. m; Column diameter: 0.25 mm
PackedVacuum Grease Oil (VM-4)35.784.Sidorov, Ivanova, et al., 1971 
PackedSE-3080.784.Mitra and Saha, 1970N2
CapillarySqualane70.792.Schomburg, 1966 

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101778.Hayes and Pitzer, 1982110. 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

View large format table.

Column type Active phase I Reference Comment
CapillaryPetrocol DH-100780.3Haagen-Smit Laboratory, 1997He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)
CapillaryDB-1783.Hoekman, 199360. 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

View large format table.

Column type Active phase I Reference Comment
CapillaryPetrocol DH784.2Censullo, Jones, et al., 200350. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillarySPB-1778.31LECO Corporation, 200330. m/0.25 mm/0.25 μm, 40. C @ 2. min, 10. K/min, 250. C @ 2. min
CapillaryOV-101782.5Yin, Liu, et al., 2001N2, 1. K/min; Column length: 80. m; Column diameter: 0.22 mm; Tstart: 30. C; Tend: 130. C
CapillaryPetrocol DH779.57Subramaniam, Bochniak, et al., 1994100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryPetrocol DH780.White, Hackett, et al., 1992100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryOV-101778.Hayes and Pitzer, 1981108. 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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone791.12Hassoun, Pilling, et al., 199950. 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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryMethyl Silicone50.787.N/AN2; Column length: 74.6 m; Column diameter: 0.28 mm
CapillarySqualane100.797.Krupcik, Cellar, et al., 1986, 2Column length: 180. m; Column diameter: 0.25 mm
CapillarySqualane40.784.Krupcik, Cellar, et al., 1986, 2Column length: 180. m; Column diameter: 0.25 mm
CapillarySqualane70.792.Krupcik, Cellar, et al., 1986, 2Column length: 180. m; Column diameter: 0.25 mm
CapillaryOV-10150.782.Wu and Lu, 1984 
CapillaryOV-10170.788.Wu and Lu, 1984 
CapillarySqualane86.791.Vigdergauz and Martynov, 1971He; Column length: 150. m; Column diameter: 0.35 mm

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB782.Bramston-Cook, 201360. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryPetrocol DH780.Supelco, 2012100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryPONA783.Zhang, Ding, et al., 200950. m/0.20 mm/0.50 μm, Nitrogen, 35. C @ 15. min, 2. K/min, 200. C @ 10. min
CapillarySE-54785.Guan, Li, et al., 199560. C @ 2. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 200. C
CapillarySqualane786.6Krupcik, Cellar, et al., 19860.1 K/min; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane788.6Krupcik, Cellar, et al., 19860.2 K/min; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane791.7Krupcik, Cellar, et al., 19860.4 K/min; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane794.1Krupcik, Cellar, et al., 19860.6 K/min; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane796.1Krupcik, Cellar, et al., 19860.8 K/min; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane797.9Krupcik, Cellar, et al., 19861. K/min; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane786.Krupcik, Cellar, et al., 1986, 20.1 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C
CapillarySqualane787.Krupcik, Cellar, et al., 1986, 20.2 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C
CapillarySqualane789.Krupcik, Cellar, et al., 1986, 20.4 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C
CapillarySqualane791.Krupcik, Cellar, et al., 1986, 20.6 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C
CapillarySqualane793.Krupcik, Cellar, et al., 1986, 20.8 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C
CapillarySqualane794.Krupcik, Cellar, et al., 1986, 21.0 K/min; Column length: 180. m; Column diameter: 0.25 mm; Tstart: 40. C

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

View large format table.

Column type Active phase I Reference Comment
CapillarySqualane792.Chen, 2008Program: not specified
CapillarySqualane784.Chen, 2008Program: not specified

References

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), 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 . [all data]

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 . [all data]

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, Chromatographia, 1986, 21, 12, 697-700, https://doi.org/10.1007/BF02313682 . [all data]

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, J. Chromatogr., 1986, 351, 111-121, https://doi.org/10.1016/S0021-9673(01)83477-4 . [all data]

Lubeck and Sutton, 1983
Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1983, 6, 6, 328-332, https://doi.org/10.1002/jhrc.1240060612 . [all data]

Johansen and Ettre, 1982
Johansen, N.G.; Ettre, L.S., Retention index values of hydrocarbons on open-tubular columns coated with methylsilicone liquid phases, Chromatographia, 1982, 15, 10, 625-630, https://doi.org/10.1007/BF02279488 . [all data]

Nabivach and Kirilenko, 1979
Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 1979, 13, 3, 82-87. [all data]

Rijks and Cramers, 1974
Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 1974, 7, 3, 99-106, https://doi.org/10.1007/BF02269819 . [all data]

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, J. Chromatogr., 1971, 63, 223-228, https://doi.org/10.1016/S0021-9673(01)85634-X . [all data]

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, Gazovaya Khromatografiya, 1971, 15, 18-26. [all data]

Mitra and Saha, 1970
Mitra, G.D.; Saha, N.C., Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods, J. Chromatogr. Sci., 1970, 8, 2, 95-102, https://doi.org/10.1093/chromsci/8.2.95 . [all data]

Schomburg, 1966
Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesättigte cyclische Kohlenwasserstoffe, J. Chromatogr., 1966, 23, 18-41, https://doi.org/10.1016/S0021-9673(01)98653-4 . [all data]

Hayes and Pitzer, 1982
Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices, J. Chromatogr., 1982, 253, 179-198, https://doi.org/10.1016/S0021-9673(01)88376-X . [all data]

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, J. Chromatogr., 1993, 639, 2, 239-253, https://doi.org/10.1016/0021-9673(93)80260-F . [all data]

Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922 . [all data]

LECO Corporation, 2003
LECO Corporation, Determination of hydrocarbon components in petroleum naphthas, 2003, retrieved from http://www.leco.org/customersupport/apps/separationscience/-190.pdf. [all data]

Yin, Liu, et al., 2001
Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M., Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography, J. Sep. Sci., 2001, 24, 3, 213-220, https://doi.org/10.1002/1615-9314(20010301)24:3<213::AID-JSSC213>3.0.CO;2-4 . [all data]

Subramaniam, Bochniak, et al., 1994
Subramaniam, B.; Bochniak, D.; Snavely, K., Fischer-Tropsch synthesis in supercritical reaction media, Lawrence Department of Chemical and Petroleum Engineering (DOE/PC/92532--T7), United States Department of Energy, Pittsburgh, PA, 1994, 8, retrieved from http://www.NTIS.gov. [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]

Hayes and Pitzer, 1981
Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75. [all data]

Hassoun, Pilling, et al., 1999
Hassoun, S.; Pilling, M.J.; Bartle, K.D., A catalogue of urban hydrocarbons for the city of Leeds: atmospheric monitoring of volatile organic compounds by thermal desorption-gas chromatography, J. Environ. Monitor., 1999, 1, 5, 453-458, https://doi.org/10.1039/a904879k . [all data]

Krupcik, Cellar, et al., 1986, 2
Krupcik, J.; Cellar, P.; Repka, D., Analyza cyklickych a aromatickych uhlovodnikov s poctom uhlikovych atomov 8 kapilarnou plynovou chromatografiou, Ropa a Uhlie, 1986, 28, 8, 485-495. [all data]

Wu and Lu, 1984
Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1984, 1, 1, 11-17. [all data]

Vigdergauz and Martynov, 1971
Vigdergauz, M.S.; Martynov, A.A., Some applications of the gas chromatographic linear retention indices, Chromatographia, 1971, 4, 10, 463-467, https://doi.org/10.1007/BF02268816 . [all data]

Bramston-Cook, 2013
Bramston-Cook, R., Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]

Supelco, 2012
Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]

Zhang, Ding, et al., 2009
Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 2009, 70, 3/4, 511-518, https://doi.org/10.1365/s10337-009-1174-0 . [all data]

Guan, Li, et al., 1995
Guan, Y.; Li, L.; Zhou, L., Live retention database for compound identification in capillary gas chromatography, Chin. J. Chromatogr., 1995, 13, 5, 851-857. [all data]

Chen, 2008
Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 2008, 609, 1, 24-36, https://doi.org/10.1016/j.aca.2008.01.003 . [all data]


Notes

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References