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Cyclohexane, 1,3,5-trimethyl-, (1«alpha»,3«alpha»,5«beta»)-

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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
Deltafgas-49.37kcal/molEqkEgan and Buss, 1959At 480-571 K

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 by: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director

Quantity Value Units Method Reference Comment
Tboil413.7KN/AChiurdoglu, 1951Uncertainty assigned by TRC = 0.5 K
Tboil413.7KN/AChiurdoglu, Fierens, et al., 1950Uncertainty assigned by TRC = 0.5 K
Tboil414.37KN/AAnonymous, 1949Uncertainty assigned by TRC = 0.3 K
Tboil412.75KN/AChiurdoglu, 1944Uncertainty assigned by TRC = 1. K
Quantity Value Units Method Reference Comment
Tfus188.720KN/AStreiff, Schultz, et al., 1960Uncertainty assigned by TRC = 0.02 K
Tfus165.75KN/ATimmermans, 1952Uncertainty assigned by TRC = 0.5 K
Tfus165.7KN/AChiurdoglu, 1951Uncertainty assigned by TRC = 1.5 K
Quantity Value Units Method Reference Comment
Tc602.2KN/APowell, Swinton, et al., 1970Uncertainty assigned by TRC = 0.6 K; Visual in metal block oven, TE cal. by measurement of Tc of alkanes and benzene, hexafluorobenzene and cyclohexane. See R. J. Powell and F.J.Swinton, 1970 for purification.

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

2Mesitylene + 6Hydrogen = Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5β)- + Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5α)-

By formula: 2C9H12 + 6H2 = C9H18 + C9H18

Quantity Value Units Method Reference Comment
Deltar-47.3 ± 0.5kcal/molEqkEgan and Buss, 1959gas phase; At 480-571 K

Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5β)- = Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5α)-

By formula: C9H18 = C9H18

Quantity Value Units Method Reference Comment
Deltar-2.1 ± 0.25kcal/molEqkEgan and Buss, 1959gas phase; At 480-571 K

Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5α)- = Cyclohexane, 1,3,5-trimethyl-, (1α,3α,5β)-

By formula: C9H18 = C9H18

Quantity Value Units Method Reference Comment
Deltar-2.0 ± 0.2kcal/molEqkMann, 1968gas phase; At 593K

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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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

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

View image of digitized spectrum (can be printed in landscape orientation).

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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 114263

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
CapillarySqualane50.859.4Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillarySqualane70.865.1Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
PackedSqualane100.859.Nabivach and Kirilenko, 1980He, Chromaton N-AW-HMDS; Column length: 1. m
CapillaryVacuum Grease Oil (VM-4)35.858.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)45.862.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)50.863.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)58.866.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)68.869.Sidorov, Petrova, et al., 1972 
PackedVacuum Grease Oil (VM-4)35.858.Sidorov, Ivanova, et al., 1971 
PackedSE-30130.840.Mitra and Saha, 1970N2
PackedMethyl Silicone130.840.Antheaume and Guiochon, 1965 

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101849.Hayes and Pitzer, 1982110. m/0.25 mm/0.20 «mu»m, He, 1. K/min; Tstart: 35. C; Tend: 200. C
CapillaryApiezon L875.Louis, 1971N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C

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

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Column type Active phase I Reference Comment
CapillaryOV-101853.7Yin, Liu, et al., 2001N2, 1. K/min; Column length: 80. m; Column diameter: 0.22 mm; Tstart: 30. C; Tend: 130. C
CapillaryOV-101849.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, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPetrocol DH859.Sojak, Kubinec, et al., 2006150. m/0.25 mm/1.0 «mu»m, 1. K/min; Tstart: 40. C; Tend: 300. C

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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.

Egan and Buss, 1959
Egan, C.J.; Buss, W.C., Determination of the equilibrium constants for the hydrogenation of mesitylene. The thermodynamic properties of the 1,3,5-trimethylcyclohexanes, J. Phys. Chem., 1959, 63, 1887-1889. [all data]

Chiurdoglu, 1951
Chiurdoglu, G., Determination of cis-trans isomerism in cyclanes by means of the chiurdoglu rule: II pairs of trisubstituted stereoisomers, Bull. Soc. Chim. Belg., 1951, 60, 39. [all data]

Chiurdoglu, Fierens, et al., 1950
Chiurdoglu, G.; Fierens, P.J.C.; Henkert, C., Equilibrium Isomerization of Cyclic Hydrocarbons II. Isomerization by Aluminum Chloride of Cyclophentane and Cyclohexane Hydrocarbons, C9H18, Bull. Soc. Chim. Belg., 1950, 59, 156. [all data]

Anonymous, 1949
Anonymous, R., , Am. Pet. Inst. Res. Proj. 45, Ohio State Univ., 1949. [all data]

Chiurdoglu, 1944
Chiurdoglu, G., Bull. Soc. Chim. Belg., 1944, 53, 55. [all data]

Streiff, Schultz, et al., 1960
Streiff, A.J.; Schultz, L.H.; Krouskop, N.C.; Moore, J.W.; Rossini, F.D., Purification, Purity, and Freezing Points of 16 API Standard and API Research Hydrocarbons, J. Chem. Eng. Data, 1960, 5, 193-5. [all data]

Timmermans, 1952
Timmermans, J., Freezing points of organic compounds. VVI New determinations., Bull. Soc. Chim. Belg., 1952, 61, 393. [all data]

Powell, Swinton, et al., 1970
Powell, R.J.; Swinton, F.L.; Young, C.L., The thermodynamic properties of fluorocarbon-hycrocarbon mixtures 3. Gas- Liquid critical temperatures and a comparison with the theory of Rowlinson and Sutton, J. Chem. Thermodyn., 1970, 2, 105. [all data]

Mann, 1968
Mann, G., Conformation and physical data of alkanes and cyclanes. IV. Conformation energy of gauche-anticonformers, Tetrahedron, 1968, 24, 6495-65. [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]

Nabivach and Kirilenko, 1980
Nabivach, V.M.; Kirilenko, A.V., Relationship between the gas chromatographic behaviour and the molecular structure of hydrocarbon samples and various stationary phases. Part II. Correlation between the retention index, physicochemical properties and molecular structure, Chromatographia, 1980, 13, 2, 93-100, https://doi.org/10.1007/BF02263060 . [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]

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]

Antheaume and Guiochon, 1965
Antheaume, J.; Guiochon, G., Application de la chromatographie en phase gazeuse à l'étude de la composition des fractions moyennes d'un brut pétrolier, Bull. Soc. Chim. Fr., 1965, 2, 298-307. [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]

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]

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]

Sojak, Kubinec, et al., 2006
Sojak, L.; Kubinec, R.; Jurdakova, H.; Hajekova, E.; Bajus, M., GC-MS of polyethylene and polypropylene thermal cracking produxts, Petroleum Coal, 2006, 48, 1, 1-14. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References