n-Hexane

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, 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
Δfgas-39.94kcal/molN/AGood and Smith, 1969Value 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
Δfgas-39.96 ± 0.19kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
gas92.93 ± 0.20cal/mol*KN/AScott D.W., 1974This 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
26.429200.Scott D.W., 1974, 2Recommended 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
31.919273.15
34.08 ± 0.05298.15
34.240300.
43.389400.
51.931500.
59.300600.
65.500700.
70.801800.
75.301900.
79.1991000.
82.5001100.
85.3991200.
88.0001300.
90.0001400.
93.0001500.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
37.349 ± 0.074333.85Waddington G., 1947GT
40.220 ± 0.081365.15
43.301 ± 0.086398.85
46.391 ± 0.093433.70
49.460 ± 0.098468.90

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, 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:
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
Δfliquid-47.48 ± 0.16kcal/molCcbGood and Smith, 1969ALS
Δfliquid-47.52 ± 0.19kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
Δcliquid-995. ± 4.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
liquid70.760cal/mol*KN/ADouslin and Huffman, 1946DH
liquid69.19cal/mol*KN/AStull, 1937Extrapolation below 91 K, 54.68 J/mol*K.; DH
liquid70.60cal/mol*KN/AHuffman, Parks, et al., 1931Extrapolation below 90 K, 64.02 J/mol*K.; DH
liquid71.10cal/mol*KN/AParks, Huffman, et al., 1930Extrapolation below 90 K, 65.44 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
63.38298.15Pruzan, 1991DH
46.730298.15Ohnishi, Fujihara, et al., 1989DH
47.242298.15Andreoli-Ball, Patterson, et al., 1988DH
47.242298.15Perez-Casas, Aicart, et al., 1988DH
46.759298.15Saito and Tanaka, 1988DH
46.807298.15Benson and D'Arcy, 1986DH
48.52308.35Naziev, Bashirov, et al., 1986T = 308.35, 333.15. p = 0.1 MPa. Unsmoothed experimental datum given as 2.356 kJ/kg*K.; DH
47.242298.15Tardajos, Aicart, et al., 1986DH
46.597298.15Costas and Patterson, 1985T = 283.15, 298.15, 313.15 K.; DH
46.797298.15Benson, D'Arcy, et al., 1984DH
46.685298.15Bravo, Pintos, et al., 1984DH
46.87297.32Grigor'ev and Andolenko, 1984T = 293 to 324 K. Unsmoothed experimental datum given as 2.276 kJ/kg*K.; DH
46.797298.15Aicart, Kumaran, et al., 1983DH
46.797298.15Benson, D'Arcy, et al., 1983DH
46.685298.15Wilhelm, Inglese, et al., 1982DH
46.63298.Zaripov, 1982T = 298, 323 K.; DH
46.788298.15Grolier, Inglese, et al., 1981DH
46.759297.316Kalinowska, Jedlinska, et al., 1980T = 185 to 300 K. Unsmoothed experimental datum.; DH
44.02300.Czarnota, 1979DH
46.89298.Grigor'ev, Rastorguev, et al., 1975T = 300 to 463 K.; DH
47.44298.15Diaz pena and Renuncio, 1974T = 298 to 325 K.; DH
46.869299.8Connolly, Sage, et al., 1951T = 80 to 200°F.; DH
46.599298.15Douslin and Huffman, 1946T = 13 to 300 K.; DH
44.50300.7Phillip, 1939DH
45.20298.1Stull, 1937T = 90 to 320 K. Hump about 262 K with abnormal curve to 320 K.; DH
46.20293.5Huffman, Parks, et al., 1931T = 140 to 294 K. Value is unsmoothed experimental datum.; DH
45.79295.1Parks, Huffman, et al., 1930T = 90 to 295 K. Value is unsmoothed experimental datum.; DH
46.39298.von Reis, 1881T = 290 to 363 K.; DH

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed 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 ± 0.10eVN/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, Gas phase thermochemistry data, Condensed 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]

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]

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]

Pruzan, 1991
Pruzan, P., Thermophysical properties of liquid n-hexane at temperatures from 243 K to 473 K and at pressures to 500 MPa, J. Chem. Thermodynam., 1991, 23, 247-259. [all data]

Ohnishi, Fujihara, et al., 1989
Ohnishi, K.; Fujihara, I.; Murakami, S., Thermodynamic properties of decalins mixed with hexane isomers at 298.15K. 1. Excess enthalpies and excess isobaric heat capacities, Fluid Phase Equilib., 1989, 46, 59-72. [all data]

Andreoli-Ball, Patterson, et al., 1988
Andreoli-Ball, L.; Patterson, D.; Costas, M.; Caceres-Alonso, M., Heat capacity and corresponding states in alkan-1-ol-n-alkane systems, J. Chem. Soc., Faraday Trans. 1, 1988, 84(11), 3991-4012. [all data]

Perez-Casas, Aicart, et al., 1988
Perez-Casas, S.; Aicart, E.; Trojo, L.M.; Costas, M., Excess heat capacity. Chlorobenzene-2,2,4,4,6,8,8-heptamethylnonane, Int. Data Ser., Sel. Data Mixtures, 1988, (2)A, 123. [all data]

Saito and Tanaka, 1988
Saito, A.; Tanaka, R., Excess volumes and heat capacities of binary mixtures formed from cyclohexane, hexane and heptane at 298.15 K, J. Chem. Thermodynam., 1988, 20, 859-865. [all data]

Benson and D'Arcy, 1986
Benson, G.C.; D'Arcy, P.J., Heat capacities of binary mixtures of n-octane with each of the hexane isomers at 298.15 K, Can. J. Chem., 1986, 64, 2139-2141. [all data]

Naziev, Bashirov, et al., 1986
Naziev, Ya.M.; Bashirov, M.M.; Badalov, Yu.A., Experimental study of isobaric specific heat of higher alcohols at high pressures, Inzh.-Fiz. Zhur., 1986, 51, 998-1004. [all data]

Tardajos, Aicart, et al., 1986
Tardajos, G.; Aicart, E.; Costas, M.; Patterson, D., Liquid structure and second-order mixing functions for benzene, toluene, and p-xylene with n-alkanes, J. Chem. Soc., Faraday Trans., 1986, 1 82, 2977-2987. [all data]

Costas and Patterson, 1985
Costas, M.; Patterson, D., Self-association of alcohols in inert solvents, J. Chem. Soc., Faraday Trans. 1, 1985, 81, 635-654. [all data]

Benson, D'Arcy, et al., 1984
Benson, G.C.; D'Arcy, P.J.; Kumaran, M.K., Heat capacities of binary mixtures of n-heptane with hexane isomers, Thermochim. Acta, 1984, 75, 353-360. [all data]

Bravo, Pintos, et al., 1984
Bravo, R.; Pintos, M.; Baluja, M.C.; Paz Andrade, M.I.; Roux-Desgranges, G.; Grolier, J.-P.E., Excess volumes excess heat capacities of some mixtures: (an isomer of hexanol + an n-alkane) at 298.15 K, J. Chem. Thermodynam., 1984, 16, 73-79. [all data]

Grigor'ev and Andolenko, 1984
Grigor'ev, B.A.; Andolenko, R.A., Investigation of the isobaric heat capacity of n-paraffinic hydrocarbons at atmospheric pressure, Izv. Vyssh. Ucheb. Zaved., Neft i Gaz, 1984, (2), 60-62. [all data]

Aicart, Kumaran, et al., 1983
Aicart, E.; Kumaran, M.K.; Halpin, C.J.; Benson, G.C., Ultrasonic speeds and isentropic compressibilities of 2-methylpentan-1-ol with hexane isomers at 298.15 K, J. Chem. Thermodynam., 1983, 15, 1189-1197. [all data]

Benson, D'Arcy, et al., 1983
Benson, G.C.; D'Arcy, P.J.; Sugamori, M.E., Heat capacities of binary mixtures of 1-hexanol with hexane isomers at 298.15 K, Thermochim. Acta, 1983, 71, 161-166. [all data]

Wilhelm, Inglese, et al., 1982
Wilhelm, E.; Inglese, A.; Quint, J.R.; Grolier, J.-P.E., Molar excess volumes and excess heat capacities of (1,2,4-trichlorobenzene + an alkane), J. Chem. Thermodynam., 1982, 14, 303-308. [all data]

Zaripov, 1982
Zaripov, Z.I., Experimental study of the isobaric heat capacity of liquid organic compounds with molecular weights of up to 4000 a.e.m., 1982, Teplomassoobmen Teplofiz. [all data]

Grolier, Inglese, et al., 1981
Grolier, J.P.E.; Inglese, A.; Roux, A.H.; Wilhelm, E., Thermodynamics of (1-chloronaphthalene + n-alkane): excess enthalpies, excess volumes and excess heat capacities, Ber. Bunsenges. Phys. Chem., 1981, 85, 768-772. [all data]

Kalinowska, Jedlinska, et al., 1980
Kalinowska, B.; Jedlinska, J.; Woycicki, W.; Stecki, J., Heat capacities of liquids at temperatures between 90 and 300 K and at atmospheric pressure. I. Method and apparatus, and the heat capacities of n-heptane, n-hexane, and n-propanol, J. Chem. Thermodynam., 1980, 12, 891-896. [all data]

Czarnota, 1979
Czarnota, I., Calorimetric system for measurement of specific heat capacity of liquids, Cp, at high pressures, Bull. Acad. Pol. Sci., Ser. Sci. Chim., 1979, 10, 763-772. [all data]

Grigor'ev, Rastorguev, et al., 1975
Grigor'ev, B.A.; Rastorguev, Yu.L.; Yanin, G.S., Experimental determination of the isobaric specific heat of n-alkanes, Iz. Vyssh. Uchebn. Zaved. Neft Gaz 18, 1975, No.10, 63-66. [all data]

Diaz pena and Renuncio, 1974
Diaz pena, M.D.; Renuncio, J.A.R., Construccion de un calorimetro adiabatico. Capacidad calorifica de mezclas n-hexano + n-hexadecano, An. Quim., 1974, 70, 113-120. [all data]

Connolly, Sage, et al., 1951
Connolly, T.J.; Sage, B.H.; Lacey, W.N., Isobaric heat capacities at bubble point. n-Hexane, methylcyclopentane, and n-octane, Ind. Eng. Chem., 1951, 43, 946-950. [all data]

Phillip, 1939
Phillip, N.M., Adiabatic and isothermal compressibilities of liquids, Proc. Indian Acad. Sci., 1939, A9, 109-120. [all data]

von Reis, 1881
von Reis, M.A., Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht, Ann. Physik [3], 1881, 13, 447-464. [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, Condensed phase thermochemistry data, Gas phase ion energetics data, References