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Cyclohexene, 1-methyl-4-(1-methylethyl)-

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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-110.8 ± 3.2kJ/molCcbKalechits, Luk'yanova, et al., 1990 

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
Deltafliquid-159.8 ± 3.2kJ/molCcbKalechits, Luk'yanova, et al., 1990 
Quantity Value Units Method Reference Comment
Deltacliquid-6347.8 ± 3.1kJ/molCcbKalechits, Luk'yanova, et al., 1990Corresponding «DELTA»fliquid = -159.8 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil443.KN/APines, Olberg, et al., 1952Uncertainty assigned by TRC = 4. K; TRC
Tboil450.KN/ASmith, Fuzek, et al., 1949Uncertainty assigned by TRC = 1. K; TRC
Tboil443.KN/AKnoevenagel, 1897Uncertainty assigned by TRC = 5. K; position of side chains on ring not determined; TRC
Quantity Value Units Method Reference Comment
Deltavap49.04 ± 0.33kJ/molCKalechits, Luk'yanova, et al., 1990ALS
Deltavap49.0kJ/molN/AKalechits, Luk'yanova, et al., 1990DRB

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:


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: Coblentz Society, Inc.

Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

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

Additional Data

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Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INTERNATIONAL FLAVORS & FRAGRANCES, INC.
Source reference COBLENTZ NO. 4972
Date Not specified, most likely prior to 1970
Name(s) 4-isopropyl-1-methyl-1-cyclohexene
Instrument Not specified, most likely a prism, grating, or hybrid spectrometer.
Resolution 4
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS)

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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 CONTINENTAL OIL CO., PONCA CITY, OKLA, USA
NIST MS number 27628

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
CapillarySE-30130.1036.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
CapillarySE-3080.1019.Bredael, 1982Column length: 100. m; Column diameter: 0.5 mm
CapillarySE-3080.1005.7Albaigés and Guardino, 1980He; Column length: 64. m; Column diameter: 0.25 mm
CapillarySqualane80.1019.9Albaigés and Guardino, 1980He; Column length: 100. m; Column diameter: 0.25 mm
CapillaryApiezon L100.1049.Morishita, Okano, et al., 1980Column length: 45. m; Column diameter: 0.25 mm
PackedSE-30160.985.Hedin, Thompson, et al., 1972N2, Chromosorb W; Column length: 6.145 m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-51032.Buchin, Salmon, et al., 200260. m/0.32 mm/1. «mu»m, He, 40. C @ 5. min, 3. K/min, 230. C @ 2. min
CapillaryCP Sil 5 CB1017.Kasali, Adio, et al., 2002He, 3. K/min; Column length: 25. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 230. C
CapillaryDB-11020.Mevy, Bessiere, et al., 2002He, 3. K/min; Column length: 25. m; Column diameter: 0.2 mm; Tstart: 60. C; Tend: 220. C
CapillaryHP-51026.Ramos, Siani, et al., 200030. m/0.32 mm/0.25 «mu»m, He, 3. K/min; Tstart: 70. C; Tend: 250. C
CapillaryMethyl Silicone1017.7Rao, Rajanikanth, et al., 19894. K/min, 250. C @ 15. min; Column length: 12. m; Column diameter: 0.5 mm; Tstart: 70. C

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-20M100.1151.Morishita, Okano, et al., 1980Column length: 75. m; Column diameter: 0.25 mm

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

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Column type Active phase I Reference Comment
CapillarySE-541021.Alma, Nitz, et al., 200430. m/0.25 mm/0.25 «mu»m, He, 60. C @ 5. min, 2. K/min; Tend: 260. C

Van Den Dool and Kratz RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryFFAP1146.Ranau, Kleeberg, et al., 200560. m/0.25 mm/0.5 «mu»m, He; Program: 50C(3min) => 3C/min => 100C => 10C/min => 220C(13.5min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS1025.Kim and Chung, 200930. m/0.25 mm/0.25 «mu»m, Helium, 35. C @ 5. min, 2. K/min, 195. C @ 30. min
CapillaryRSL-2001025.Jirovetz, Buchbauer, et al., 200530. m/0.25 mm/0.25 «mu»m, 40. C @ 2. min, 6. K/min, 280. C @ 10. min
CapillaryBPX-51028.Diaz and Kite, 20025. K/min; Tstart: 40. C; Tend: 260. C
CapillaryDB-11007.Palá-Paúl, Pérez-Alonso, et al., 200130. m/0.25 mm/0.25 «mu»m, N2, 4. K/min; Tstart: 80. C; Tend: 225. C

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

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Column type Active phase I Reference Comment
CapillarySqualane1019.Chen, 2008Program: not specified
CapillarySE-301022.Vinogradov, 2004Program: not specified
CapillaryMethyl Silicone1016.Zenkevich, 2000Program: not specified
CapillaryOV-1011022.Shibamoto, 1987Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.985.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1152.Tamura, Boonbumrung, et al., 2000Nitrogen, 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1150.Vinogradov, 2004Program: not specified
CapillaryCarbowax 20M1150.Shibamoto, 1987Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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.

Kalechits, Luk'yanova, et al., 1990
Kalechits, G.V.; Luk'yanova, V.A.; Kozina, M.P.; Gal'chenko, G.L., Synthesis and thermochemical parameters of 1-p-menthene and 3-p-menthene, J. Gen. Chem. USSR, 1990, 60, 169-172. [all data]

Pines, Olberg, et al., 1952
Pines, H.; Olberg, R.C.; Ipatieff, V.N., J. Am. Chem. Soc., 1952, 74, 4872. [all data]

Smith, Fuzek, et al., 1949
Smith, H.A.; Fuzek, J.F.; Meriwether, H.T., The Catalytic Hydrogenation of Terpenes, J. Am. Chem. Soc., 1949, 71, 3765. [all data]

Knoevenagel, 1897
Knoevenagel, E., Justus Liebigs Ann. Chem., 1897, 297, 113. [all data]

Bredael, 1982
Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1982, 5, 6, 325-328, https://doi.org/10.1002/jhrc.1240050610 . [all data]

Albaigés and Guardino, 1980
Albaigés, J.; Guardino, X., Gas chromatographic-mass spectrometric identification of alkylcyclohexanes and cyclohexenes, Chromatographia, 1980, 13, 12, 755-762, https://doi.org/10.1007/BF02265555 . [all data]

Morishita, Okano, et al., 1980
Morishita, F.; Okano, T.; Kojima, T., Retention indices of monocyclic monoterpene hydrocarbons, Bunseki Kagaku, 1980, 29, 1, 48-53, https://doi.org/10.2116/bunsekikagaku.29.48 . [all data]

Hedin, Thompson, et al., 1972
Hedin, P.A.; Thompson, A.C.; Gueldner, R.C., Application of a Sequential Reduction Regimen to Fractionation of Essential Oils, Anal. Chem., 1972, 44, 7, 1254-1257, https://doi.org/10.1021/ac60315a030 . [all data]

Buchin, Salmon, et al., 2002
Buchin, S.; Salmon, J.-C.; Carnat, A.-P.; Berger, T.; Bugaud, C.; Bosset, J.O., Identification de composés monoterpéniques, sesquiterpéniques et benzéniques dans un lait d'alpage très riche en ces substances, Mitt. Lebensmittelunters. Hyg., 2002, 93, 199-216. [all data]

Kasali, Adio, et al., 2002
Kasali, A.A.; Adio, A.M.; Oyedeji, A.O.; Eshilokun, A.O.; Adefenwa, M., Volatile constituents of Boswellia serrata Roxb. (Burseraceae) bark, Flavour Fragr. J., 2002, 17, 6, 462-464, https://doi.org/10.1002/ffj.1124 . [all data]

Mevy, Bessiere, et al., 2002
Mevy, J.P.; Bessiere, J.-M.; Dherbomez, M.; Viano, J., Composition and some biological activities of the essential oils from an African pasture grass: Elionurus elegans Kunth., J. Agric. Food Chem., 2002, 50, 15, 4240-4243, https://doi.org/10.1021/jf0115140 . [all data]

Ramos, Siani, et al., 2000
Ramos, M.F.S.; Siani, A.C.; Tappin, M.R.R.; Guimaraes, A.C.; Lahoz, J.E.; Ribeiro, J.E.L.S., Essential oils from oleoresins of Protium spp. of the Amazon region, Flavour Fragr. J., 2000, 15, 6, 383-387, https://doi.org/10.1002/1099-1026(200011/12)15:6<383::AID-FFJ927>3.0.CO;2-X . [all data]

Rao, Rajanikanth, et al., 1989
Rao, A.S.; Rajanikanth, B.; Seshadri, R., Volatile aroma components of Curcuma amada Roxb., J. Agric. Food Chem., 1989, 37, 3, 740-743, https://doi.org/10.1021/jf00087a036 . [all data]

Alma, Nitz, et al., 2004
Alma, M.H.; Nitz, S.; Kollmannsberger, H.; Digrak, M.; Efe, F.T.; Yilmaz, N., Chemical composition and antimicrobial activity of the essential oils from the gum of Turkish Pistachio (Pistacia vera L.), J. Agric. Food Chem., 2004, 52, 12, 3911-3914, https://doi.org/10.1021/jf040014e . [all data]

Ranau, Kleeberg, et al., 2005
Ranau, R.; Kleeberg, K.K.; Schlegelmilch, M.; Streese, J.; Stegmann, R.; Steinhart, H., Analytical determination of the suitability of different processes for the treatment of odorous waste gas, Waste Management, 2005, 25, 9, 908-916, https://doi.org/10.1016/j.wasman.2005.07.004 . [all data]

Kim and Chung, 2009
Kim, J.-S.; Chung, H.Y., GC-MS analysis of the volatile components in dried boxthorn (Lycium chimensis) Fruit, J. Korean Soc. Appl. Biol. Chem., 2009, 52, 5, 516-524, https://doi.org/10.3839/jksabc.2009.088 . [all data]

Jirovetz, Buchbauer, et al., 2005
Jirovetz, L.; Buchbauer, G.; Stoyanova, A.; Georgiev, E.V.; Damianova, S.T., Composition, quality control and antimicrobial activity of the essential oil of cumin (Cuminum cyminumL.) seeds from Bulgaria that had been stored for up to 36 years, Int. J. Food Sci. Technol., 2005, 40, 3, 305-310, https://doi.org/10.1111/j.1365-2621.2004.00915.x . [all data]

Diaz and Kite, 2002
Diaz, A.; Kite, G.C., A comparison of the pollination ecology of Arum maculatum and A. italicum in England, Watsonia, 2002, 24, 171-181. [all data]

Palá-Paúl, Pérez-Alonso, et al., 2001
Palá-Paúl, J.; Pérez-Alonso, M.J.; Velasco-Negueruela, A.; Palá-Paúl, R.; Sanz, J.; Conejero, Fco., Seasonal variation in chemical constituents of Santolina rosmarinifolia L. ssp. rosmarinifolia, Biochem. Syst. Ecol., 2001, 29, 7, 663-672, https://doi.org/10.1016/S0305-1978(01)00032-1 . [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]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Zenkevich, 2000
Zenkevich, I.G., Mutual Correlation between Gas Chromatographic Retention Indices of Unsaturated and Saturated Hydrocarbons found by Molecular Dynamics, Z. Anal. Chem., 2000, 55, 10, 1091-1097. [all data]

Shibamoto, 1987
Shibamoto, T., Retention Indices in Essential Oil Analysis in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s)., Hutchig Verlag, Heidelberg, New York, 1987, 259-274. [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]

Tamura, Boonbumrung, et al., 2000
Tamura, H.; Boonbumrung, S.; Yoshizawa, T.; Varanyanond, W., Volatile components of the essential oil in the pulp of four yellow mangoes (Mangifera indica L.) in Thailand, Food Sci. Technol. Res., 2000, 6, 1, 68-73, https://doi.org/10.3136/fstr.6.68 . [all data]


Notes

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