Cyclohexane, hexyl-

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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
Δfgas-60.80 ± 0.43kcal/molCcbProsen, Johnson, et al., 1946 

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
Δcliquid-1887.63 ± 0.39kcal/molCcbProsen, Johnson, et al., 1946Corresponding Δfliquid = -60.76 kcal/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, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil497.93KN/AMears, Stanley, et al., 1963Uncertainty assigned by TRC = 0.2 K; TRC
Tboil497.93KN/AJessup and Stanley, 1961Uncertainty assigned by TRC = 0.5 K; TRC
Tboil497.8KN/ASmith and Pennekamp, 1945Uncertainty assigned by TRC = 0.6 K; TRC
Tboil493.15KN/ANenitzescu and Cioranescu, 1936Uncertainty assigned by TRC = 2. K; TRC
Tboil494.15KN/ABourguel, 1927Uncertainty assigned by TRC = 2. K; TRC
Quantity Value Units Method Reference Comment
Tfus225.64KN/AMears, Stanley, et al., 1963Uncertainty assigned by TRC = 0.2 K; TRC
Tfus225.64KN/AJessup and Stanley, 1961Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Δvap13.4 ± 0.1kcal/molGCAzandegbe, 1987AC
Δvap14.09 ± 0.12kcal/molCFuchs and Peacock, 1978ALS
Δvap14.1 ± 0.1kcal/molGCCFuchs and Peacock, 1978, 2AC
Δvap14.3kcal/molN/AReid, 1972AC

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: 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).

Due to licensing restrictions, this spectrum cannot be downloaded.

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 Japan AIST/NIMC Database- Spectrum MS-NW-3476
NIST MS number 228267

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
CapillaryDB-1140.1246.Beens, Tijssen, et al., 199810. m/0.25 mm/0.25 μm, He
CapillaryDB-160.1222.Beens, Tijssen, et al., 199810. m/0.25 mm/0.25 μm, He
CapillarySqualane100.1236.Rang, Orav, et al., 1977Nitrogen or helium; Column length: 100. m; Column diameter: 0.25 mm

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySE-541234.Rembold, Wallner, et al., 198930. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; Tend: 250. C
CapillaryOV-1011243.Ohnishi and Shibamoto, 19842. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-1011243.Ohnishi and Shibamoto, 19842. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tstart: 80. C; Tend: 200. C
CapillaryApiezon L1259.Louis, 1971N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG 4000100.1312.Rang, Orav, et al., 1988 
CapillaryPEG 4000120.1322.Rang, Orav, et al., 1988 
CapillaryPEG 400080.1302.Rang, Orav, et al., 1988 
CapillaryPEG-20M100.1298.6Orav, Kuningas, et al., 1982He; Column length: 100. m; Column diameter: 0.25 mm
CapillaryPEG-20M110.1304.1Orav, Kuningas, et al., 1982He; Column length: 100. m; Column diameter: 0.25 mm
CapillaryPEG-20M120.1309.4Orav, Kuningas, et al., 1982He; Column length: 100. m; Column diameter: 0.25 mm
CapillaryPEG-20M130.1315.1Orav, Kuningas, et al., 1982He; Column length: 100. m; Column diameter: 0.25 mm
CapillaryPEG-20M140.1320.4Orav, Kuningas, et al., 1982He; Column length: 100. m; Column diameter: 0.25 mm
CapillaryPEG-20M80.1287.6Orav, Kuningas, et al., 1982He; Column length: 100. m; Column diameter: 0.25 mm
CapillaryPEG-20M90.1293.2Orav, Kuningas, et al., 1982He; Column length: 100. m; Column diameter: 0.25 mm
CapillaryPEG 4000100.1312.Rang, Orav, et al., 1977Nitrogen or Helium; Column length: 45. 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
CapillaryDB-51233.9Song, Lai, et al., 200330. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-51237.7Song, Lai, et al., 200330. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-51239.5Song, Lai, et al., 200330. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-51237.7Song, Lai, et al., 200330. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-51237.1Song, Lai, et al., 200330. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 4. K/min; Tend: 310. C
CapillaryDB-11224.Beens, Tijssen, et al., 199810. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 30. C; Tend: 225. C
CapillaryDB-51233.9Lai and Song, 199530. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-51237.7Lai and Song, 199530. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-51239.5Lai and Song, 199530. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-51237.7Lai and Song, 199530. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-51237.1Lai and Song, 199530. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 4. K/min; Tend: 310. C
CapillaryUltra-11231.08Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-11235.37Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-11238.08Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-21237.21Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-21241.62Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-21244.73Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C

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

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Column type Active phase I Reference Comment
CapillaryBPX-51247.Cardeal, da Silva, et al., 200630. m/0.25 mm/0.25 μm; Program: 35C(5min) => 3C/min => 210C => 40C/min => 240C (4min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS1234.Kotowska, Zalikowski, et al., 201230. m/0.25 mm/0.25 μm, Helium, 35. C @ 5. min, 3. K/min, 300. C @ 15. min
CapillarySP-21001229.Alencar, Alves, et al., 1983He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 40. C; Tend: 250. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5 MS1233.Kotowska, Zalikowski, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: 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, Notes

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

Prosen, Johnson, et al., 1946
Prosen, E.J.; Johnson, W.H.; Rossini, F.D., Heats of formation and combustion of the normal alkylcyclopentanes and cyclohexanes and the increment per CH2 group for several homologous series of hydrocarbons, J. Res. NBS, 1946, 37, 51-56. [all data]

Mears, Stanley, et al., 1963
Mears, T.W.; Stanley, C.L.; Compere, E.L.; Howard, F.L., Synthesis, purification, and physical properties of seven twelve-carbon hyd rocarbons, J. Res. Natl. Bur. Stand., Sect. A, 1963, 67, 475. [all data]

Jessup and Stanley, 1961
Jessup, R.S.; Stanley, C.L., Heats and volumes of mixing in several c(12) hydrocarbon systems, J. Chem. Eng. Data, 1961, 6, 368-71. [all data]

Smith and Pennekamp, 1945
Smith, H.A.; Pennekamp, E.F.H., The Catalytic Hydrogenation of the Benzene Nucleus II. The Hydrogenation of Benzene and Mono-alkylkbenzenes, J. Am. Chem. Soc., 1945, 67, 276. [all data]

Nenitzescu and Cioranescu, 1936
Nenitzescu, C.D.; Cioranescu, E., Chem. Ber., 1936, 69, 1820. [all data]

Bourguel, 1927
Bourguel, M., Bull. Soc. Chim. Fr., 1927, 41, 1475. [all data]

Azandegbe, 1987
Azandegbe, E.C., Analusis, 1987, 15, 370. [all data]

Fuchs and Peacock, 1978
Fuchs, R.; Peacock, L.A., Heats of vaporization of monoalkylcyclohexanes by the gas chromatography-calorimetry method, Can. J. Chem., 1978, 56, 2493-24. [all data]

Fuchs and Peacock, 1978, 2
Fuchs, Richard; Peacock, L. Alan, Heats of vaporization of monoalkylcyclohexanes by the gas chromatography -- calorimetry method, Can. J. Chem., 1978, 56, 19, 2493-2498, https://doi.org/10.1139/v78-408 . [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [all data]

Beens, Tijssen, et al., 1998
Beens, J.; Tijssen, R.; Blomberg, J., Prediction of comprehensive two-dimensional gas chromatographic separations. A theoretical and practical exercise, J. Chromatogr. A, 1998, 822, 2, 233-251, https://doi.org/10.1016/S0021-9673(98)00649-9 . [all data]

Rang, Orav, et al., 1977
Rang, S.; Orav, A.; Kuningas, K.; Eisen, O., Capillary Gas Chromatography of Monosubstituted Cyclopentenes and Cyclohexenes, Chromatographia, 1977, 10, 3, 115-122, https://doi.org/10.1007/BF02297862 . [all data]

Rembold, Wallner, et al., 1989
Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 1989, 37, 3, 659-662, https://doi.org/10.1021/jf00087a018 . [all data]

Ohnishi and Shibamoto, 1984
Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 1984, 32, 5, 987-992, https://doi.org/10.1021/jf00125a008 . [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]

Rang, Orav, et al., 1988
Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208. [all data]

Orav, Kuningas, et al., 1982
Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of monosubstituted cyclopentenes and cyclohexenes C8-C15 on polyethylene glycol 20M, Eesti NSV Tead. Akad. Toim. Keem., 1982, 40-49. [all data]

Song, Lai, et al., 2003
Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s)., Kluwer Academic/Plenum Publishers, New York, 2003, 147-193. [all data]

Lai and Song, 1995
Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 1995, 74, 10, 1436-1451, https://doi.org/10.1016/0016-2361(95)00108-H . [all data]

Haynes and Pitzer, 1985
Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1985, 8, 5, 230-242, https://doi.org/10.1002/jhrc.1240080504 . [all data]

Cardeal, da Silva, et al., 2006
Cardeal, Z.L.; da Silva, M.D.R.G.; Marriott, P.J., Comprehensive two-dimensional gas chromatography/mass spectrometric analysis of pepper volatiles, Rapid Commun. Mass Spectrom., 2006, 20, 19, 2823-2836, https://doi.org/10.1002/rcm.2665 . [all data]

Kotowska, Zalikowski, et al., 2012
Kotowska, U.; Zalikowski, M.; Isidorov, V.A., HS-SPME/GC-MS analysis of volatile and semi-volatile organic compounds emitted from municipal sewage sludge, Environ. Monit. Asses., 2012, 184, 5, 2893-2907, https://doi.org/10.1007/s10661-011-2158-8 . [all data]

Alencar, Alves, et al., 1983
Alencar, J.W.; Alves, P.B.; Craveiro, A.A., Pyrolysis of tropical vegetable oils, J. Agric. Food Chem., 1983, 31, 6, 1268-1270, https://doi.org/10.1021/jf00120a031 . [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, References