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Cyclohexane, 1,1,3-trimethyl-

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

Quantity Value Units Method Reference Comment
Deltacliquid-5882.3kJ/molCcbZubova, 1901Corresponding «DELTA»fliquid = -232. kJ/mol (simple calculation by NIST; no Washburn corrections)

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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil410. ± 2.KAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus204.55KN/AAnonymous, 1941Uncertainty assigned by TRC = 0.5 K; TRC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
37.7363.AStephenson and Malanowski, 1987Based on data from 348. - 411. K.; AC
38.6342.N/APasek and Thodos, 1962Based on data from 327. - 410. K. See also Boublik, Fried, et al., 1984.; AC
38.4343.N/AForziati, Norris, et al., 1949Based on data from 328. - 411. 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
327.82 - 410.793.961951393.299-57.599Forziati, Norris, et al., 1949, 2

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:


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:
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
9.39EQSieck and Mautner(Meot-Ner), 1982LBLHLM

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)

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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

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, 1990.
NIST MS number 118767

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.


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
CapillarySqualane25.834.Hilal, Carreira, et al., 1994 
CapillaryBP-10.804.Skrbic and Cvejanov, 199215. m/0.53 mm/1.0 «mu»m, N2
CapillarySqualane50.839.75Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillarySqualane70.845.4Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillaryDB-160.836.5Lubeck and Sutton, 1983Column length: 60. m; Column diameter: 0.264 mm
CapillaryDB-160.836.8Lubeck and Sutton, 198360. m/0.259 mm/1. «mu»m
CapillarySqualane86.850.9Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane86.851.0Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane70.846.0Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane70.846.3Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane100.847.7Lulova, Leont'eva, et al., 1976He; Column length: 120. m; Column diameter: 0.25 mm
CapillarySqualane100.847.7Lulova, Leont'eva, et al., 1976He; Column length: 120. m; Column diameter: 0.25 mm
CapillarySqualane50.840.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.846.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillaryVacuum Grease Oil (VM-4)35.836.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)45.841.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)50.842.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)58.846.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)68.850.Sidorov, Petrova, et al., 1972 
PackedVacuum Grease Oil (VM-4)35.836.Sidorov, Ivanova, et al., 1971 

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-5839.98Wang, Fingas, et al., 199430. m/0.32 mm/0.25 «mu»m, He, 50. C @ 2. min, 6. K/min; Tend: 300. C
CapillaryDB-5845.Ramarathnam, Rubin, et al., 1993He, 30. C @ 2. min, 10. K/min, 280. C @ 3. min; Column length: 30. m; Column diameter: 0.13 mm
CapillaryOV-101830.Hayes and Pitzer, 1982110. m/0.25 mm/0.20 «mu»m, He, 1. K/min; Tstart: 35. C; Tend: 200. C
CapillaryApiezon L856.Louis, 1971N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPetrocol DH-100849.Haagen-Smit Laboratory, 1997He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)

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

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Column type Active phase I Reference Comment
CapillaryPetrocol DH837.8Censullo, Jones, et al., 200350. m/0.25 mm/0.5 «mu»m, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillaryOV-101835.5Yin, Liu, et al., 2001N2, 1. K/min; Column length: 80. m; Column diameter: 0.22 mm; Tstart: 30. C; Tend: 130. C
CapillaryPetrocol DH832.28Subramaniam, Bochniak, et al., 1994100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryPetrocol DH833.White, Hackett, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryOV-101830.Hayes and Pitzer, 1981108. m/0.25 mm/0.2 «mu»m, 1. K/min; Tstart: 35. C; Tend: 200. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryMethyl Silicone50.840.N/AN2; Column length: 74.6 m; Column diameter: 0.28 mm
CapillaryOV-10150.833.Wu and Lu, 1984 
CapillaryOV-10170.839.Wu and Lu, 1984 

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB841.Bramston-Cook, 201360. m/0.25 mm/1.0 «mu»m, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryPetrocol DH838.Supelco, 2012100. m/0.25 mm/0.50 «mu»m, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryPONA840.Zhang, Ding, et al., 200950. m/0.20 mm/0.50 «mu»m, Nitrogen, 35. C @ 15. min, 2. K/min, 200. C @ 10. min
CapillarySE-54832.Guan, Li, et al., 199560. C @ 2. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillarySqualane835.Chen, 2008Program: not specified
CapillaryMethyl Silicone840.Feng and Mu, 2007Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

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

Zubova, 1901
Zubova, P., Data about heat of combustion of compound cycle structure, Zh. Fiz. Khim., 1901, 33, 708-722. [all data]

Anonymous, 1941
Anonymous, R., , Am. Pet. Inst. Hydrocarbon Res. Proj., Third Annu. Rep., Ohio State Univ., Aug. 31, 1941. [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]

Pasek and Thodos, 1962
Pasek, G.J.; Thodos, George, Vapor Pressures of the Naphthenic Hydrocarbons., J. Chem. Eng. Data, 1962, 7, 1, 21-26, https://doi.org/10.1021/je60012a006 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Forziati, Norris, et al., 1949
Forziati, Alphonse F.; Norris, William R.; Rossini, Frederick D., Vapor pressures and boiling points of sixty API-NBS hydrocarbons, J. RES. NATL. BUR. STAN., 1949, 43, 6, 555-17, https://doi.org/10.6028/jres.043.050 . [all data]

Forziati, Norris, et al., 1949, 2
Forziati, A.F.; Norris, W.R.; Rossini, F.D., Vapor Pressures and Boiling Points of Sixty API-NBS Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1949, 43, 6, 555-563, https://doi.org/10.6028/jres.043.050 . [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]

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]

Skrbic and Cvejanov, 1992
Skrbic, B.D.; Cvejanov, J.Dj., Unified retention indices of hydrocarbons on BP-1 dimethylsiloxane stationary phase, Chromatographia, 1992, 34, 1/2, 83-84, https://doi.org/10.1007/BF02290465 . [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]

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]

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]

Lulova, Leont'eva, et al., 1976
Lulova, N.I.; Leont'eva, S.A.; Timofeeva, A.N., Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53. [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]

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]

Wang, Fingas, et al., 1994
Wang, Z.; Fingas, M.; Li, K., Fractionation of a light crude oil and identification and quantitation of aliphatic, aromatic, and biomarker comopunds by GC-FID and GC-MS, Part II, J. Chromatogr. Sci., 1994, 32, 9, 367-382, https://doi.org/10.1093/chromsci/32.9.367 . [all data]

Ramarathnam, Rubin, et al., 1993
Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken, J. Agric. Food Chem., 1993, 41, 6, 939-945, https://doi.org/10.1021/jf00030a020 . [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]

Louis, 1971
Louis, R., Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen, Erdoel Kohle Erdgas Petrochem., 1971, 24, 2, 88-94. [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]

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]

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]

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]

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]

Feng and Mu, 2007
Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 2007, 24, 2, 161-168. [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References