Pentane

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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 as indicated in comments:
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-35.08 ± 0.14kcal/molCcbGood, 1970ALS
Δfgas-35.16 ± 0.24kcal/molCmPilcher and Chadwick, 1967ALS
Δfgas-35.00 ± 0.16kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
Δcgas-844.99 ± 0.23kcal/molCmPilcher and Chadwick, 1967Corresponding Δfgas = -35.16 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcgas-845.27 ± 0.21kcal/molCcbRossini, 1934Corresponding Δfgas = -34.88 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
gas83.13 ± 0.20cal/mol*KN/AMesserly G.H., 1940Scott [ Scott D.W., 1974] has calculated the value of S(298.15 K)=349.49(0.71) J/mol*K on the basis of data [ Messerly G.H., 1940].; GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
28.697 ± 0.057298.15Kharin V.E., 1985Experimental data [ Sage B.H., 1937] are less accurate than selected ones. Please also see Hossenlopp I.A., 1981.; GT
30.554 ± 0.062323.15
32.481 ± 0.065348.15
34.405 ± 0.069373.15
36.310 ± 0.072398.15
38.162 ± 0.076423.15
40.002 ± 0.079448.15
40.179450.
41.766 ± 0.084473.15
43.494 ± 0.086498.15
43.592500.
45.191 ± 0.091523.15
46.836550.
50.007600.
53.043650.
55.664700.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
22.36200.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].; GT
26.900273.15
28.69 ± 0.02298.15
28.829300.
36.460400.
43.640500.
49.900600.
55.301700.
59.900800.
63.800900.
67.2991000.
70.2011100.
72.8011200.
75.0001300.
77.0001400.
79.0011500.

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), 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)10.28 ± 0.10eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.37PITraeger, Hudson, et al., 1996T = 0K; LL
10.43ESTLuo and Pacey, 1992LL
10.22 ± 0.05EIHolmes and Lossing, 1991LL
10.28 ± 0.10EVALLias, 1982LBLHLM
10.18 ± 0.15EQMautner(Meot-Ner), Sieck, et al., 1981LLK
10.93PEKimura, Katsumata, et al., 1981LLK
10.2 ± 0.1PEBieri, Burger, et al., 1977LLK
10.50EQLias, Ausloos, et al., 1976LLK
10.36PEIkuta, Yoshihara, et al., 1973LLK
10.59 ± 0.05EIFlesch and Svec, 1973LLK
10.37PEDewar and Worley, 1969RDSH
10.35PIWatanabe, Nakayama, et al., 1962RDSH
10.9 ± 0.1PEBieri, Burger, et al., 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H6+11.02C2H6PITraeger, Hudson, et al., 1996T = 0K; LL
C3H6+10.99 ± 0.02C2H6PISteiner, Giese, et al., 1961RDSH
C3H7+11.13C2H5PITraeger, Hudson, et al., 1996T = 0K; LL
C3H7+11.11 ± 0.05C2H5PISteiner, Giese, et al., 1961RDSH
C4H8+11.05CH4PITraeger, Hudson, et al., 1996T = 0K; LL
C4H8+11.00CH4EIWolkoff and Holmes, 1978LLK
C4H8+10.93 ± 0.03CH4PISteiner, Giese, et al., 1961RDSH
C4H9+11.10CH3PITraeger, Hudson, et al., 1996T = 0K; LL
C4H9+11.0 ± 0.1CH3EIBurgers and Holmes, 1982LBLHLM
C4H9+10.98 ± 0.05CH3EILossing and Semeluk, 1970RDSH
C4H9+11.06 ± 0.07CH3PISteiner, Giese, et al., 1961RDSH

Mass spectrum (electron ionization)

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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 291244

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References

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Good, 1970
Good, W.D., The enthalpies of combustion and formation of the isomeric pentanes, J. Chem. Thermodyn., 1970, 2, 237-244. [all data]

Pilcher and Chadwick, 1967
Pilcher, G.; Chadwick, J.D.M., Measurements of heats of combustion by flame calorimetry. Part 4.-n-Pentane, isopentane, neopentane, Trans. Faraday Soc., 1967, 63, 2357-2361. [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]

Rossini, 1934
Rossini, F.D., Calorimetric determination of the heats of combustion of ethane, propane, normal butane, and normal pentane, J. Res. NBS, 1934, 12, 735-750. [all data]

Messerly G.H., 1940
Messerly G.H., The heat capacity and entropy, heats of fusion and vaporization and the vapor pressure of n-pentane, J. Am. Chem. Soc., 1940, 62, 2988-2991. [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]

Kharin V.E., 1985
Kharin V.E., Isobaric heat capacity of n-pentane in the vapor phase, Izv. Vyssh. Ucheb. Zaved., Neft. Gaz, 1985, 28, 63-66. [all data]

Sage B.H., 1937
Sage B.H., Phase equilibria in hydrocarbon systems. XX. Isobaric heat capacity of gaseous propane, n-butane, isobutane, and n-pentane, Ind. Eng. Chem., 1937, 29, 1309-1314. [all data]

Hossenlopp I.A., 1981
Hossenlopp I.A., Vapor heat capacities and enthalpies of vaporization of five alkane hydrocarbons, J. Chem. Thermodyn., 1981, 13, 415-421. [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]

Traeger, Hudson, et al., 1996
Traeger, J.C.; Hudson, C.E.; McAdoo, D.J., A photoionization study of the ion-neutral complexes [CH3CH+CH3CH2CH3] and [CH3CH2CH+CH3CH3] in the gas phase: Formation, H-transfer and C-C bond formation between partners, and channeling of energy into dissociation, J. Am. Soc. Mass Spectrom., 1996, 7, 73. [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]

Holmes and Lossing, 1991
Holmes, J.L.; Lossing, F.P., Ionization energies of homologous organic compounds and correlation with molecular size, Org. Mass Spectrom., 1991, 26, 537. [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]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [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]

Flesch and Svec, 1973
Flesch, G.D.; Svec, H.J., Fragmentation reactions in the mass spectrometer for C2-C5 alkanes, J. Chem. Soc. Faraday Trans. 2, 1973, 69, 1187. [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]

Wolkoff and Holmes, 1978
Wolkoff, P.; Holmes, J.L., Fragmentations of alkane molecular ions, J. Am. Chem. Soc., 1978, 100, 7346. [all data]

Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L., Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks, Org. Mass Spectrom., 1982, 17, 123. [all data]

Lossing and Semeluk, 1970
Lossing, F.P.; Semeluk, G.P., Free radicals by mass spectrometry. XLII.Ionization potentials and ionic heats of formation for C1-C4 alkyl radicals, Can. J. Chem., 1970, 48, 955. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References