Propane

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 ion energetics data

Go To: Top, 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:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Quantity Value Units Method Reference Comment
IE (evaluated)10.94 ± 0.05eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)625.7kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity607.8kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
11. ± 1.PIAu, Cooper, et al., 1993LL
10.96ESTLuo and Pacey, 1992LL
10.9 ± 0.1PEBieri, Burger, et al., 1977LLK
11.27 ± 0.05EIFlesch and Svec, 1973LLK
11.01 ± 0.07EIFinney and Harrison, 1972LLK
10.94 ± 0.05TEStockbauer and Inghram, 1971LLK
10.97PIVlaskov and Ovchinnikov, 1969RDSH
11.06PEDewar and Worley, 1969RDSH
11.09 ± 0.05EIWilliams and Hamill, 1968RDSH
11.12CICermak, 1968RDSH
10.95 ± 0.05PIChupka and Berkowitz, 1967RDSH
11.22EILifshitz and Shapiro, 1966RDSH
11.07PETurner and Al-Joboury, 1964RDSH
11.07PEAl-Joboury and Turner, 1964RDSH
11.51PEKimura, Katsumata, et al., 1981Vertical value; LLK
11.5PEBieri and Asbrink, 1980Vertical value; LLK
11.5 ± 0.1PEBieri, Burger, et al., 1977Vertical value; LLK
11.5PEMurrell and Schmidt, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH+40. ± 1.?PIAu, Cooper, et al., 1993LL
CH+26. ± 1.C2H5++H2EIEhrhardt and Tekaat, 1964RDSH
CH2+25. ± 1.?PIAu, Cooper, et al., 1993LL
CH3+21. ± 1.C2H5PIAu, Cooper, et al., 1993LL
CH3+30. ± 1.C2H5EIFuchs, 1972LLK
CH3+14.0 ± 0.5C2H5EIAppell, Durup, et al., 1966RDSH
CH3+22.0 ± 0.5C2H5+EIEhrhardt and Tekaat, 1964RDSH
CH3+25.0 ± 0.5C2H+3+H2EIEhrhardt and Tekaat, 1964RDSH
C2H+32. ± 1.?PIAu, Cooper, et al., 1993LL
C2H+30.4 ± 0.5C+3+2H2EIEhrhardt and Tekaat, 1964RDSH
C2H2+15. ± 1.?PIAu, Cooper, et al., 1993LL
C2H2+14.1 ± 0.15CH4+H2EIEhrhardt and Tekaat, 1964RDSH
C2H2+29. ± 1.CH+3+H2+HEIEhrhardt and Tekaat, 1964RDSH
C2H3+14. ± 1.?PIAu, Cooper, et al., 1993LL
C2H3+14.5 ± 0.15?EIEhrhardt and Tekaat, 1964RDSH
C2H3+25.0 ± 0.5CH+3+H2EIEhrhardt and Tekaat, 1964RDSH
C2H4+11. ± 1.CH4PIAu, Cooper, et al., 1993LL
C2H4+11.69 ± 0.03CH4PIPECOGilman, Hsieh, et al., 1982LBLHLM
C2H4+11.52CH4EIWolkoff and Holmes, 1978LLK
C2H4+11.55CH4EIHickling and Jennings, 1970RDSH
C2H4+11.9CH4EIHickling and Jennings, 1970RDSH
C2H4+11.72 ± 0.02CH4PIChupka and Berkowitz, 1967RDSH
C2H4+11.5 ± 0.1CH4EILifshitz and Shapiro, 1966RDSH
C2H4+11.70CH4EILifshitz and Shapiro, 1966RDSH
C2H4+27.2 ± 0.5CH2++H2?EIEhrhardt and Tekaat, 1964RDSH
C2H5+11. ± 1.CH3PIAu, Cooper, et al., 1993LL
C2H5+12.02 ± 0.05CH3EIWilliams and Hamill, 1968RDSH
C2H5+11.90 ± 0.08CH3PIChupka and Berkowitz, 1967RDSH
C2H5+21. ± 2.CH3+EIEhrhardt and Tekaat, 1964RDSH
C2H5+26.9 ± 0.5CH++H2EIEhrhardt and Tekaat, 1964RDSH
C3H+29. ± 1.?PIAu, Cooper, et al., 1993LL
C3H2+26. ± 1.?PIAu, Cooper, et al., 1993LL
C3H3+17. ± 1.?PIAu, Cooper, et al., 1993LL
C3H4+15. ± 1.?PIAu, Cooper, et al., 1993LL
C3H5+14. ± 1.H2+HPIAu, Cooper, et al., 1993LL
C3H5+14.76H2+HEIOmura, 1961RDSH
C3H6+12. ± 1.H2PIAu, Cooper, et al., 1993LL
C3H6+11.75 ± 0.05H2PIChupka and Berkowitz, 1967RDSH
C3H7+11. ± 1.HPIAu, Cooper, et al., 1993LL
C3H7+11.57 ± 0.05HEIWilliams and Hamill, 1968RDSH
C3H7+11.59 ± 0.01HPIChupka and Berkowitz, 1967RDSH
C3H7+~11.0H-PIChupka and Berkowitz, 1967RDSH
C3H7+11.52HEILifshitz and Shapiro, 1966RDSH
C3H7+11.59 ± 0.03HPISteiner, Giese, et al., 1961RDSH
H+22. ± 1.?PIAu, Cooper, et al., 1993LL
H+20.0 ± 0.3?EIEhrhardt and Tekaat, 1964RDSH
H2+43. ± 1.?PIAu, Cooper, et al., 1993LL
H2+16.4 ± 0.5?EIEhrhardt and Tekaat, 1964RDSH
H3+32. ± 1.?EIFuchs, 1972LLK

De-protonation reactions

C3H7- + Hydrogen cation = Propane

By formula: C3H7- + H+ = C3H8

Quantity Value Units Method Reference Comment
Δr1755. ± 8.4kJ/molBranDePuy, Gronert, et al., 1989gas phase; B
Δr1755. ± 20.kJ/molBranPeerboom, Rademaker, et al., 1992gas phase; B
Δr1753. ± 8.4kJ/molBranDePuy, Bierbaum, et al., 1984gas phase; B
Quantity Value Units Method Reference Comment
Δr1721. ± 8.8kJ/molH-TSDePuy, Gronert, et al., 1989gas phase; B
Δr1722. ± 21.kJ/molH-TSPeerboom, Rademaker, et al., 1992gas phase; B

EtCH2 anion + Hydrogen cation = Propane

By formula: C3H7- + H+ = C3H8

Quantity Value Units Method Reference Comment
Δr1739. ± 8.4kJ/molBranDePuy, Gronert, et al., 1989gas phase; B
Quantity Value Units Method Reference Comment
Δr1704. ± 8.8kJ/molH-TSDePuy, Gronert, et al., 1989gas phase; B

References

Go To: Top, 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.

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Au, Cooper, et al., 1993
Au, J.W.; Cooper, G.; Brion, C.E., The molecular and dissociative photoionization of ethane, propane, and n-butane: Absolute oscillator strengths (10-80 eV) and breakdown pathways, Chem. Phys., 1993, 173, 241. [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]

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]

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]

Finney and Harrison, 1972
Finney, C.D.; Harrison, A.G., A third-derivative method for determining electron-impact onset potentials, Int. J. Mass Spectrom. Ion Phys., 1972, 9, 221. [all data]

Stockbauer and Inghram, 1971
Stockbauer, R.; Inghram, M.G., Experimental relative Franck-Condon factors for the ionization of methane, ethane, and propane, J. Chem. Phys., 1971, 54, 2242. [all data]

Vlaskov and Ovchinnikov, 1969
Vlaskov, V.A.; Ovchinnikov, A.A., The temperature dependence of the photoionization cross-section of polyatomic molecules, Opt. i Spektroskopiya, 1969, 27, 748, In original 408. [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]

Williams and Hamill, 1968
Williams, J.M.; Hamill, W.H., Ionization potentials of molecules and free radicals and appearance potentials by electron impact in the mass spectrometer, J. Chem. Phys., 1968, 49, 4467. [all data]

Cermak, 1968
Cermak, V., Penning ionization electron spectroscopy. I. Determination of ionization potentials of polyatomic molecules, Collection Czech. Chem. Commun., 1968, 33, 2739. [all data]

Chupka and Berkowitz, 1967
Chupka, W.A.; Berkowitz, J., Photoionization of ethane, propane, and n-butane with mass analysis, J. Chem. Phys., 1967, 47, 2921. [all data]

Lifshitz and Shapiro, 1966
Lifshitz, C.; Shapiro, M., Isotope effects on metastable transitions: C3H8 and C3D8, J. Chem. Phys., 1966, 45, 4242. [all data]

Turner and Al-Joboury, 1964
Turner, D.W.; Al-Joboury, M.I., Molecular photoelectron spectroscopy, Bull. Soc. Chim. Belges, 1964, 73, 428. [all data]

Al-Joboury and Turner, 1964
Al-Joboury, M.I.; Turner, D.W., Molecular photoelectron spectroscopy. Part II. A summary of ionization potentials, J. Chem. Soc., 1964, 4434. [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 and Asbrink, 1980
Bieri, G.; Asbrink, L., 30.4-nm He(II) photoelectron spectra of organic molecules, J. Electron Spectrosc. Relat. Phenom., 1980, 20, 149. [all data]

Murrell and Schmidt, 1972
Murrell, J.N.; Schmidt, W., Photoelectron spectroscopic correlation of the molecular orbitals of methane, ethane, propane, isobutane and neopentane, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1709. [all data]

Ehrhardt and Tekaat, 1964
Ehrhardt, H.; Tekaat, T., Auftrittspotentialmessungen an ionisierten Molekulbruchstucken mit kinetischer Anfangsenergie, Z. Naturforsch., 1964, 19a, 1382. [all data]

Fuchs, 1972
Fuchs, R., Die kinetische energie ionisierter molekulfragmente VII. H3 ALS fragmention bei der elektronenstrossionisierung von kohlenwasserstoffen, Int. J. Mass Spectrom. Ion Processes, 1972, 8, 193. [all data]

Appell, Durup, et al., 1966
Appell, J.; Durup, J.; Heitz, F., Sur le seuil d'apparition des ions fragments produits avec exces d'energie cinetique, Advan. Mass Spectrom., 1966, 3, 457. [all data]

Gilman, Hsieh, et al., 1982
Gilman, J.P.; Hsieh, T.; Meisels, G.G., Carbon skeletal rearrangement of the propane ion, J. Chem. Phys., 1982, 76, 3497. [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]

Hickling and Jennings, 1970
Hickling, R.D.; Jennings, K.R., Kinetic shifts and metastable transitions, Org. Mass Spectrom., 1970, 3, 1499. [all data]

Omura, 1961
Omura, I., Mass spectra at low ionizing voltage and bond dissociation energies of molecular ions from hydrocarbons, Bull. Chem. Soc. Japan, 1961, 34, 1227. [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]

DePuy, Gronert, et al., 1989
DePuy, C.H.; Gronert, S.; Barlow, S.E.; Bierbaum, V.M.; Damrauer, R., The Gas Phase Acidities of the Alkanes, J. Am. Chem. Soc., 1989, 111, 6, 1968, https://doi.org/10.1021/ja00188a003 . [all data]

Peerboom, Rademaker, et al., 1992
Peerboom, R.A.L.; Rademaker, G.J.; Dekoning, L.J.; Nibbering, N.M.M., Stabilization of Cycloalkyl Carbanions in the Gas Phase, Rapid Commun. Mass Spectrom., 1992, 6, 6, 394, https://doi.org/10.1002/rcm.1290060608 . [all data]

DePuy, Bierbaum, et al., 1984
DePuy, C.H.; Bierbaum, V.M.; Damrauer, R., Relative Gas-Phase Acidities of the Alkanes, J. Am. Chem. Soc., 1984, 106, 4051. [all data]


Notes

Go To: Top, Gas phase ion energetics data, References