Hexadecylcyclohexane
- Formula: C22H44
- Molecular weight: 308.5848
- IUPAC Standard InChI: InChI=1S/C22H44/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h22H,2-21H2,1H3
- IUPAC Standard InChIKey: NRHBFNBZAZZTAU-UHFFFAOYSA-N
- CAS Registry Number: 6812-38-0
- 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: Cyclohexane, hexadecyl-; n-Hexadecylcyclohexane
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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 | -110.06 ± 0.88 | kcal/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 | -3462.06 ± 0.83 | kcal/mol | Ccb | Prosen, Johnson, et al., 1946 | Corresponding ΔfHºliquid = -110.00 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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tfus | 306.9 | K | N/A | Matsumoto, 1951 | Uncertainty assigned by TRC = 2. K; TRC |
| Tfus | 308.8 | K | N/A | Larsen, Thorpe, et al., 1942 | Uncertainty assigned by TRC = 1. K; TRC |
| Tfus | 305.2 | K | N/A | Petrov and Chel'tsova, 1942 | Uncertainty assigned by TRC = 2. K; freezing point; TRC |
| Tfus | 304.15 | K | N/A | Petrov and Chel'tsova, 1942 | Uncertainty assigned by TRC = 2. K; melting point; TRC |
| Tfus | 305.7 | K | N/A | Schmidt, 1942 | Uncertainty assigned by TRC = 1. K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔvapH° | 26.12 | kcal/mol | N/A | Reid, 1972 | AC |
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 19.0 | 522. | Dykyj, Svoboda, et al., 1999 | Based on data from 507. to 689. K.; AC |
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 | OV-101 | 210. | 2272. | Kusmierz, Malinski, et al., 1985 | Column length: 22. m; Column diameter: 0.3 mm |
| Capillary | Apiezon L | 190. | 2285.7 | Kusmierz, Malinski, et al., 1985 | He; Column length: 20. m; Column diameter: 0.3 mm |
| Capillary | SE-52 | 210. | 2280.1 | Kusmierz, Malinski, et al., 1985 | He; Column length: 40. m; Column diameter: 0.3 mm |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 2279. | 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) |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | Carbowax 20M | 170. | 2304.2 | Kusmierz, Malinski, et al., 1985 | He; Column length: 30. m; Column diameter: 0.25 mm |
References
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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]
Matsumoto, 1951
Matsumoto, T.,
Dehydrogenation of Acetylcyclohexane with Selenium,
Nippon Kagaku Zasshi, 1951, 72, 68. [all data]
Larsen, Thorpe, et al., 1942
Larsen, R.G.; Thorpe, R.E.; Armfield, F.A.,
Oxidation Characteristics of Pure Hydrocarbons,
Ind. Eng. Chem., 1942, 34, 183. [all data]
Petrov and Chel'tsova, 1942
Petrov, A.D.; Chel'tsova, M.A.,
Synthesis and Properties of Hydrocarbons of the Aromatic and Naphthenic Series of the Composition C19-C26. II.,
J. Gen. Chem. USSR (Engl. Transl.), 1942, 12, 87-94. [all data]
Schmidt, 1942
Schmidt, A.W.,
Physical properties of aliphatic compounds,
Ber. Dtsch. Chem. Ges. B, 1942, 75, 1399. [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]
Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R.,
Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [all data]
Kusmierz, Malinski, et al., 1985
Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J.,
Kováts retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes,
J. Chromatogr., 1985, 331, 219-228, https://doi.org/10.1016/0021-9673(85)80027-3
. [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]
Notes
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- Symbols used in this document:
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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