Propane

• Formula: C₃H₈
• Molecular weight: 44.0956
• IUPAC Standard InChI: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: ATUOYWHBWRKTHZ-UHFFFAOYSA-N Copy
• CAS Registry Number: 74-98-6
• 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:
  • Propane-2-¹³c
  • Propane-d8
  • CH3CD2CH3
• Other names: n-Propane; Dimethylmethane; Freon 290; Liquefied petroleum gas; LPG; Propyl hydride; R 290; C3H8; UN 1978; A-108; Hydrocarbon propellant A-108; HC 290
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase ion energetics data
  • Ion clustering data
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • IR Spectrum
  • Vibrational and/or electronic energy levels
  • Fluid Properties
• Data at other public NIST sites:
  • Microwave spectra (on physics lab web site)
  • Electron-Impact Ionization Cross Sections (on physics web site)
  • Gas Phase Kinetics Database
• Options:
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Gas phase ion energetics data

Go To: Top, Ion clustering 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:
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

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

C₃H₇^- +  =

By formula: C₃H₇^- + H⁺ = C₃H₈

 +  =

By formula: C₃H₇^- + H⁺ = C₃H₈

Ion clustering data

Go To: Top, Gas phase ion energetics 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 compiled by: Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C₃H₇⁺ +  = (C₃H₇⁺ • )

By formula: C₃H₇⁺ + C₃H₈ = (C₃H₇⁺ • C₃H₈)

C₄H₉⁺ +  = (C₄H₉⁺ • )

By formula: C₄H₉⁺ + C₃H₈ = (C₄H₉⁺ • C₃H₈)

 +  = ( • )

By formula: Co⁺ + C₃H₈ = (Co⁺ • C₃H₈)

Enthalpy of reaction

 +  = ( • )

By formula: Fe⁺ + C₃H₈ = (Fe⁺ • C₃H₈)

Enthalpy of reaction

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, Ion clustering 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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Additional Data

References

Go To: Top, Gas phase ion energetics data, Ion clustering 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.

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]

Sunner, Hirao, et al., 1989
Sunner, J.A.; Hirao, K.; Kebarle, P., Hydride - Transfer Reactions. Temperature Dependence of Rate Constants for i-C3H7+ + HC(CH3)3 = C3H8 + C(CH3)3+. Clusters of i-C3H7+ and t-C4H9+ with Propane and Isobutane, J. Phys. Chem., 1989, 93, 10, 4010, https://doi.org/10.1021/j100347a030 . [all data]

Armentrout and Kickel, 1994
Armentrout, P.B.; Kickel, B.L., Gas Phase Thermochemistry of Transition Metal Ligand Systems: Reassessment of Values and Periodic Trends, in Organometallic Ion Chemistry, B. S. Freiser, ed, 1994. [all data]

Notes

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

• Symbols used in this document:
  

  AE	Appearance energy
  IE (evaluated)	Recommended ionization energy
  T	Temperature
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions
  ΔrS°	Entropy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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