n-Hexane
- Formula: C6H14
- Molecular weight: 86.1754
- IUPAC Standard InChI: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
- IUPAC Standard InChIKey: VLKZOEOYAKHREP-UHFFFAOYSA-N
- CAS Registry Number: 110-54-3
- 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. - Isotopologues:
- Other names: Hexane; Skellysolve B; n-C6H14; Esani; Heksan; Hexanen; Hexyl hydride; Gettysolve-B; NCI-C60571; NSC 68472
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, References, Notes
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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -39.94 | kcal/mol | N/A | Good and Smith, 1969 | Value computed using ΔfHliquid° value of -198.7±0.7 kj/mol from Good and Smith, 1969 and ΔvapH° value of 31.6 kj/mol from Prosen and Rossini, 1945.; DRB |
| ΔfH°gas | -39.96 ± 0.19 | kcal/mol | Ccb | Prosen and Rossini, 1945 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas | 92.93 ± 0.20 | cal/mol*K | N/A | Scott D.W., 1974 | This reference does not contain the original experimental data. Experimental entropy value is based on the results [ Messerly J.F., 1967] for S(liquid).; GT |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 26.429 | 200. | Scott D.W., 1974, 2 | Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, Scott D.W., 1974, 2]. This approach gives a better agreement with experimental data than the statistical thermodynamics calculation [ Pitzer K.S., 1944, Pitzer K.S., 1946] (see also [ Waddington G., 1949]).; GT |
| 31.919 | 273.15 | ||
| 34.08 ± 0.05 | 298.15 | ||
| 34.240 | 300. | ||
| 43.389 | 400. | ||
| 51.931 | 500. | ||
| 59.300 | 600. | ||
| 65.500 | 700. | ||
| 70.801 | 800. | ||
| 75.301 | 900. | ||
| 79.199 | 1000. | ||
| 82.500 | 1100. | ||
| 85.399 | 1200. | ||
| 88.000 | 1300. | ||
| 90.000 | 1400. | ||
| 93.000 | 1500. |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 37.349 ± 0.074 | 333.85 | Waddington G., 1947 | GT |
| 40.220 ± 0.081 | 365.15 | ||
| 43.301 ± 0.086 | 398.85 | ||
| 46.391 ± 0.093 | 433.70 | ||
| 49.460 ± 0.098 | 468.90 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 10.13 ± 0.10 | eV | N/A | N/A | L |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.29 | EST | Luo and Pacey, 1992 | LL |
| 9.97 | EQ | Sieck and Mautner(Meot-Ner), 1982 | LBLHLM |
| 10.13 ± 0.10 | EVAL | Lias, 1982 | LBLHLM |
| 10.03 ± 0.15 | EQ | Mautner(Meot-Ner), Sieck, et al., 1981 | LLK |
| 10.16 | EQ | Lias, Ausloos, et al., 1976 | LLK |
| 10.22 | PE | Ikuta, Yoshihara, et al., 1973 | LLK |
| 10.27 | PE | Dewar and Worley, 1969 | RDSH |
| 10.18 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C3H6+ | 11.00 ± 0.035 | C3H8 | PI | Steiner, Giese, et al., 1961 | RDSH |
| C3H7+ | 11.42 | C3H7 | EI | Potzinger and Bunau, 1969 | RDSH |
| C3H7+ | 11.33 ± 0.055 | C3H7 | PI | Steiner, Giese, et al., 1961 | RDSH |
| C4H8+ | 11.00 ± 0.015 | C2H6 | PI | Steiner, Giese, et al., 1961 | RDSH |
| C4H9+ | 11.05 | C2H5 | EI | Potzinger and Bunau, 1969 | RDSH |
| C4H9+ | 11.03 ± 0.07 | C2H5 | PI | Steiner, Giese, et al., 1961 | RDSH |
| C5H10+ | 11.005 ± 0.055 | CH4 | PI | Steiner, Giese, et al., 1961 | RDSH |
| C5H11+ | 11.045 ± 0.085 | CH3 | PI | Steiner, Giese, et al., 1961 | RDSH |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Good and Smith, 1969
Good, W.D.; Smith, N.K.,
Enthalpies of combustion of toluene, benzene, cyclohexane, cyclohexene, methylcyclopentane, 1-methylcyclopentene, and n-hexane,
J. Chem. Eng. Data, 1969, 14, 102-106. [all data]
Prosen and Rossini, 1945
Prosen, E.J.; Rossini, F.D.,
Heats of combustion and formation of the paraffin hydrocarbons at 25° C,
J. Res. NBS, 1945, 263-267. [all data]
Scott D.W., 1974
Scott D.W.,
Correlation of the chemical thermodynamic properties of alkane hydrocarbons,
J. Chem. Phys., 1974, 60, 3144-3165. [all data]
Messerly J.F., 1967
Messerly J.F.,
Low-temperature thermal data for n-pentane, n-heptadecane, and n-octadecane. Revised thermodynamic functions for the n-alkanes, C5-C18,
J. Chem. Eng. Data, 1967, 12, 338-346. [all data]
Scott D.W., 1974, 2
Scott D.W.,
Chemical Thermodynamic Properties of Hydrocarbons and Related Substances. Properties of the Alkane Hydrocarbons, C1 through C10 in the Ideal Gas State from 0 to 1500 K. U.S. Bureau of Mines, Bulletin 666, 1974. [all data]
Pitzer K.S., 1944
Pitzer K.S.,
Thermodynamics of gaseous paraffins. Specific heat and related properties,
Ind. Eng. Chem., 1944, 36, 829-831. [all data]
Pitzer K.S., 1946
Pitzer K.S.,
The entropies and related properties of branched paraffin hydrocarbons,
Chem. Rev., 1946, 39, 435-447. [all data]
Waddington G., 1949
Waddington G.,
Experimental vapor heat capacities and heats of vaporization of 2-methylpentane, 3-methylpentane, and 2,3-dimethylbutane,
J. Am. Chem. Soc., 1949, 71, 3902-3906. [all data]
Waddington G., 1947
Waddington G.,
Experimental vapor heat capacities and heats of vaporization of n-hexane and 2,2-dimethylbutane,
J. Am. Chem. Soc., 1947, 69, 2275-2279. [all data]
Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D.,
Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes,
Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]
Sieck and Mautner(Meot-Ner), 1982
Sieck, L.W.; Mautner(Meot-Ner), M.,
Ionization energies and entropies of cycloalkanes. Kinetics of free energy controlled charge-transfer reactions,
J. Phys. Chem., 1982, 86, 3646. [all data]
Lias, 1982
Lias, S.G.,
Thermochemical information from ion-molecule rate constants,
Ion Cyclotron Reson. Spectrom. 1982, 1982, 409. [all data]
Mautner(Meot-Ner), Sieck, et al., 1981
Mautner(Meot-Ner), M.; Sieck, L.W.; Ausloos, P.,
Ionization of normal alkanes: Enthalpy, entropy, structural, and isotope effects,
J. Am. Chem. Soc., 1981, 103, 5342. [all data]
Lias, Ausloos, et al., 1976
Lias, S.G.; Ausloos, P.; Horvath, Z.,
Charge transfer reactions in alkane and cycloalkane systems. Estimated ionization potentials,
Int. J. Chem. Kinet., 1976, 8, 725. [all data]
Ikuta, Yoshihara, et al., 1973
Ikuta, S.; Yoshihara, K.; Shiokawa, T.; Jinno, M.; Yokoyama, Y.; Ikeda, S.,
Photoelectron spectroscopy of cyclohexane, cyclopentane, and some related compounds,
Chem. Lett., 1973, 1237. [all data]
Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D.,
Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation,
J. Chem. Phys., 1969, 50, 654. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G.,
Photoionization of alkanes. Dissociation of excited molecular ions,
J. Chem. Phys., 1961, 34, 189. [all data]
Potzinger and Bunau, 1969
Potzinger, P.; Bunau, G.v.,
Empirische Beruksichtigung von Uberschussenergien bei der Auftrittspotentialbestimmung,
Ber. Bunsen-Ges. Phys. Chem., 1969, 73, 466. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas IE (evaluated) Recommended ionization energy S°gas Entropy of gas at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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