n-Hexane

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Phase change 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil341.9 ± 0.3KAVGN/AAverage of 85 out of 100 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus178. ± 1.KAVGN/AAverage of 32 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple178.0 ± 0.5KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Tc507.6 ± 0.5KAVGN/AAverage of 39 out of 44 values; Individual data points
Quantity Value Units Method Reference Comment
Pc30.2 ± 0.4barAVGN/AAverage of 24 out of 25 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.368l/molN/AAmbrose and Tsonopoulos, 1995 
Vc0.371l/molN/AZawisza, 1985Uncertainty assigned by TRC = 0.007 l/mol; TRC
Quantity Value Units Method Reference Comment
ρc2.71 ± 0.02mol/lAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Δvap31. ± 1.kJ/molAVGN/AAverage of 11 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
28.85341.9N/AMajer and Svoboda, 1985 
34.9253.AStephenson and Malanowski, 1987Based on data from 238. to 298. K.; AC
35.7244.AStephenson and Malanowski, 1987Based on data from 189. to 259. K.; AC
31.5313.AStephenson and Malanowski, 1987Based on data from 298. to 343. K.; AC
30.1356.AStephenson and Malanowski, 1987Based on data from 341. to 377. K.; AC
29.3389.AStephenson and Malanowski, 1987Based on data from 374. to 451. K.; AC
29.4460.AStephenson and Malanowski, 1987Based on data from 445. to 508. K.; AC
32.0301.A,MMStephenson and Malanowski, 1987Based on data from 286. to 343. K. See also Willingham, Taylor, et al., 1945.; AC
26.6373.CWormald and Yerlett, 1985AC
22.5423.CWormald and Yerlett, 1985AC
15.7473.CWormald and Yerlett, 1985AC
8.9498.CWormald and Yerlett, 1985AC
30.9313.N/AMichou-Saucet, Jose, et al., 1984Based on data from 298. to 338. K.; AC
30.7 ± 0.1313.CMajer, Svoboda, et al., 1979AC
29.5 ± 0.1333.CMajer, Svoboda, et al., 1979AC
28.2 ± 0.1353.CMajer, Svoboda, et al., 1979AC
31.6310.N/ALetcher and Marsicano, 1974Based on data from 300. to 321. K. See also Boublik, Fried, et al., 1984.; AC
32.5250.N/ACarruth and Kobayashi, 1973Based on data from 178. to 265. K.; AC
30.9 ± 0.1309.CWaddington and Douslin, 1947AC
29.8 ± 0.1328.CWaddington and Douslin, 1947AC
30.5 ± 0.2313.CLemons and Felsing, 1943AC
29.0 ± 0.2333.CLemons and Felsing, 1943AC
28.2 ± 0.2353.CLemons and Felsing, 1943AC

Enthalpy of vaporization

ΔvapH = A exp(-αTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kJ/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) 298. to 444.
A (kJ/mol) 43.85
α -0.039
β 0.397
Tc (K) 507.4
ReferenceMajer and Svoboda, 1985

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
177.70 to 264.933.456041044.038-53.893Carruth and Kobayashi, 1973Coefficents calculated by NIST from author's data.
286.18 to 342.694.002661171.53-48.784Williamham, Taylor, et al., 1945 

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
50.8178.BBondi, 1963AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
13.079177.84Douslin and Huffman, 1946DH
13.08177.8Domalski and Hearing, 1996AC
12.343177.90Stull, 1937DH
13.033177.9Huffman, Parks, et al., 1931DH
12.581178.6Parks, Huffman, et al., 1930DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
73.54177.84Douslin and Huffman, 1946DH
69.38177.90Stull, 1937DH
73.3177.9Huffman, Parks, et al., 1931DH
70.44178.6Parks, Huffman, et al., 1930DH

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:


Gas phase ion energetics data

Go To: Top, Phase change 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 ± 0.10eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.29ESTLuo and Pacey, 1992LL
9.97EQSieck and Mautner(Meot-Ner), 1982LBLHLM
10.13 ± 0.10EVALLias, 1982LBLHLM
10.03 ± 0.15EQMautner(Meot-Ner), Sieck, et al., 1981LLK
10.16EQLias, Ausloos, et al., 1976LLK
10.22PEIkuta, Yoshihara, et al., 1973LLK
10.27PEDewar and Worley, 1969RDSH
10.18PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H6+11.00 ± 0.035C3H8PISteiner, Giese, et al., 1961RDSH
C3H7+11.42C3H7EIPotzinger and Bunau, 1969RDSH
C3H7+11.33 ± 0.055C3H7PISteiner, Giese, et al., 1961RDSH
C4H8+11.00 ± 0.015C2H6PISteiner, Giese, et al., 1961RDSH
C4H9+11.05C2H5EIPotzinger and Bunau, 1969RDSH
C4H9+11.03 ± 0.07C2H5PISteiner, Giese, et al., 1961RDSH
C5H10+11.005 ± 0.055CH4PISteiner, Giese, et al., 1961RDSH
C5H11+11.045 ± 0.085CH3PISteiner, Giese, et al., 1961RDSH

References

Go To: Top, Phase change 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.

Ambrose and Tsonopoulos, 1995
Ambrose, D.; Tsonopoulos, C., Vapor-Liquid Critical Properties of Elements and Compounds. 2. Normal Alkenes, J. Chem. Eng. Data, 1995, 40, 531-546. [all data]

Zawisza, 1985
Zawisza, A., High-pressure liquid-vapour equilibria, critical state, and p(Vm,T,x) to 44 8.15 K and 4.053 MPa for {xC6H14 + (1-x)CH3OH}., J. Chem. Thermodyn., 1985, 17, 941-947. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [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]

Willingham, Taylor, et al., 1945
Willingham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor pressures and boiling points of some paraffin, alkylcyclopentane, alkylcyclohexane, and alkylbenzene hydrocarbons, J. RES. NATL. BUR. STAN., 1945, 35, 3, 219-17, https://doi.org/10.6028/jres.035.009 . [all data]

Wormald and Yerlett, 1985
Wormald, C.J.; Yerlett, T.K., A new enthalpy-increment calorimeter enthalpy increments for n-hexane, The Journal of Chemical Thermodynamics, 1985, 17, 12, 1171-1186, https://doi.org/10.1016/0021-9614(85)90044-8 . [all data]

Michou-Saucet, Jose, et al., 1984
Michou-Saucet, Marie-Annie; Jose, Jacques; Michou-Saucet, Christian; Merlin, J.C., Pressions de vapeur et enthalpies libres d'exces de systemes binaires: Hexamethylphosphorotriamide (HMPT) + n-hexane; n-heptane; n-octane: A 298,15 K; 303,15 K; 313,15 K; 323,15 K; 333,15 K, Thermochimica Acta, 1984, 75, 1-2, 85-106, https://doi.org/10.1016/0040-6031(84)85009-1 . [all data]

Majer, Svoboda, et al., 1979
Majer, Vladimír; Svoboda, Václav; Hála, Slavoj; Pick, Jirí, Temperature dependence of heats of vaporization of saturated hydrocarbons C5-C8; Experimental data and an estimation method, Collect. Czech. Chem. Commun., 1979, 44, 3, 637-651, https://doi.org/10.1135/cccc19790637 . [all data]

Letcher and Marsicano, 1974
Letcher, T.M.; Marsicano, F., Vapour pressures and densities of some unsaturated C6 acyclic and cyclic hydrocarbons between 300 and 320 K, The Journal of Chemical Thermodynamics, 1974, 6, 5, 509-514, https://doi.org/10.1016/0021-9614(74)90013-5 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Carruth and Kobayashi, 1973
Carruth, Grant F.; Kobayashi, Riki, Vapor pressure of normal paraffins ethane through n-decane from their triple points to about 10 mm mercury, J. Chem. Eng. Data, 1973, 18, 2, 115-126, https://doi.org/10.1021/je60057a009 . [all data]

Waddington and Douslin, 1947
Waddington, Guy; Douslin, Donald R., Experimental Vapor Heat Capacities and Heats of Vaporization of n-Hexane and 2,2-Dimethylbutane 1, J. Am. Chem. Soc., 1947, 69, 10, 2275-2279, https://doi.org/10.1021/ja01202a011 . [all data]

Lemons and Felsing, 1943
Lemons, Joe Fred; Felsing, W.A., The Heats of Vaporization of Some Hexanes 1, J. Am. Chem. Soc., 1943, 65, 1, 46-48, https://doi.org/10.1021/ja01241a015 . [all data]

Williamham, Taylor, et al., 1945
Williamham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor Pressures and Boiling Points of Some Paraffin, Alkylcyclopentane, Alkylcyclohexane, and Alkylbenzene Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1945, 35, 3, 219-244, https://doi.org/10.6028/jres.035.009 . [all data]

Bondi, 1963
Bondi, A., Heat of Siblimation of Molecular Crystals: A Catalog of Molecular Structure Increments., J. Chem. Eng. Data, 1963, 8, 3, 371-381, https://doi.org/10.1021/je60018a027 . [all data]

Douslin and Huffman, 1946
Douslin, D.R.; Huffman, H.M., Low-temperature thermal data on the five isometric hexanes, J. Am. Chem. Soc., 1946, 68, 1704-1708. [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Stull, 1937
Stull, D.R., A semi-micro calorimeter for measuring heat capacities at low temperatures, J. Am. Chem. Soc., 1937, 59, 2726-2733. [all data]

Huffman, Parks, et al., 1931
Huffman, H.M.; Parks, G.S.; Barmore, M., Thermal data on organic compounds. X. Further studies on the heat capacities, entropies and free energies of hydrocarbons, J. Am. Chem. Soc., 1931, 53, 3876-3888. [all data]

Parks, Huffman, et al., 1930
Parks, G.S.; Huffman, H.M.; Thomas, S.B., Thermal data on organic compounds. VI. The heat capacities, entropies and free energies of some saturated, non-benzenoid hydrocarbons, J. Am. Chem. Soc., 1930, 52, 1032-1041. [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, Phase change data, Gas phase ion energetics data, References