Cyclohexane, octyl-
- Formula: C14H28
- Molecular weight: 196.3721
- IUPAC Standard InChI: InChI=1S/C14H28/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h14H,2-13H2,1H3
- IUPAC Standard InChIKey: FBXWCEKQCVOOLT-UHFFFAOYSA-N
- CAS Registry Number: 1795-15-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Octane, 1-cyclohexyl-; n-Octylcyclohexane; Octylcyclohexane; 1-Cyclohexyloctane; Cyclohexane, n-octyl-
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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 |
|---|---|---|---|---|---|
| ΔfH°gas | -295.6 ± 2.1 | kJ/mol | Ccb | Prosen, 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 |
|---|---|---|---|---|---|
| ΔcH°liquid | -9215.3 ± 1.9 | kJ/mol | Ccb | Prosen, Johnson, et al., 1946 | Corresponding ΔfHºliquid = -295.5 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, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 528. | K | N/A | Schlenk, 1951 | Uncertainty assigned by TRC = 3. K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 252.75 | K | N/A | Anonymous, 1968 | Uncertainty assigned by TRC = 0.5 K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔvapH° | 69.8 | kJ/mol | N/A | Reid, 1972 | AC |
Enthalpy of vaporization
| ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 62.7 | 382. | A | Stephenson and Malanowski, 1987 | Based on data from 367. to 399. K.; AC |
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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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 |
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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Additional Data
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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-IW-1910 |
| NIST MS number | 227673 |
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
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | DB-1 | 140. | 1447. | Beens, Tijssen, et al., 1998 | 10. m/0.25 mm/0.25 μm, He |
| Packed | Apiezon L | 150. | 1467. | Shlyakhov, Anvaer, et al., 1975 | |
| Packed | Methyl Silicone | 130. | 1449. | Antheaume and Guiochon, 1965 |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | OV-101 | 1423. | Ohnishi and Shibamoto, 1984 | 2. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tstart: 80. C; Tend: 200. C |
| Capillary | OV-101 | 1429. | Ohnishi and Shibamoto, 1984 | 2. K/min; Column length: 50. m; Column diameter: 0.23 mm; Tstart: 80. C; Tend: 200. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1451. | Kenig, Simons, et al., 2005 | 30. m/0.25 mm/0.25 μm, He; Program: 60C(1.5min) => 20C/min => 130C => 4C/min => 315C (90min) |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 1447.5 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1447.1 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 4. K/min; Tend: 310. C |
| Capillary | DB-5 | 1442.4 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1447.5 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1449.1 | Song, Lai, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-1 | 1432. | Beens, Tijssen, et al., 1998 | 10. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 30. C; Tend: 225. C |
| Capillary | DB-5 | 1442.4 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1447.5 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1449.1 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1447.5 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C |
| Capillary | DB-5 | 1447.1 | Lai and Song, 1995 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 4. K/min; Tend: 310. C |
| Capillary | Ultra-1 | 1439.90 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C |
| Capillary | Ultra-1 | 1444.49 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C |
| Capillary | Ultra-1 | 1447.56 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C |
| Capillary | Ultra-2 | 1446.58 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C |
| Capillary | Ultra-2 | 1451.58 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C |
| Capillary | Ultra-2 | 1454.77 | Haynes and Pitzer, 1985 | 50. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SP-2100 | 1437. | Alencar, Alves, et al., 1983 | He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 40. C; Tend: 250. C |
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, NIST Subscription Links, 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]
Schlenk, 1951
Schlenk, W.,
Justus Liebigs Ann. Chem., 1951, 573, 142-62. [all data]
Anonymous, 1968
Anonymous, R.,
Properties of hydrocarbon of high molecular weight, Am. Pet. Inst. Res. Proj. 42, Penn. State Univ., 1968. [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]
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]
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]
Shlyakhov, Anvaer, et al., 1975
Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I.,
On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices,
Zh. Anal. Khim., 1975, 30, 788-792. [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]
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]
Kenig, Simons, et al., 2005
Kenig, F.; Simons, D.-J.H.; Crich, D.; Cowen, J.P.; Ventura, G.T.; Rehbein-Khalily, T.,
Structure and distribution of branched aliphatic alkanes with quaternary carbon atoms in Cenomanian and Turonian black shales of Pasquia Hills (Saskatchewan, Canada),
Org. Geochem., 2005, 36, 1, 117-138, https://doi.org/10.1016/j.orggeochem.2004.06.014
. [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]
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
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- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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