Propene

• Formula: C₃H₆
• Molecular weight: 42.0797
• IUPAC Standard InChI: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 Copy

  
• IUPAC Standard InChIKey: QQONPFPTGQHPMA-UHFFFAOYSA-N Copy
• CAS Registry Number: 115-07-1
• 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:
  • Propene-d6
• Other names: Propylene; 1-Propene; Methylethylene; 1-Propylene; CH3CH=CH2; Methylethene; NCI-C50077; UN 1077; R 1270
• 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
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • 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, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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
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

View reactions leading to C₃H₆⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

C₃H₅^- +  =

By formula: C₃H₅^- + H⁺ = C₃H₆

C₃H₅^- +  =

By formula: C₃H₅^- + H⁺ = C₃H₆

C₃H₅^- +  =

By formula: C₃H₅^- + H⁺ = C₃H₆

Ion clustering data

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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:
RCD - Robert C. Dunbar
M - 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

 +  = ( • )

By formula: Au⁺ + C₃H₆ = (Au⁺ • C₃H₆)

C₃H₉Si⁺ +  = (C₃H₉Si⁺ • )

By formula: C₃H₉Si⁺ + C₃H₆ = (C₃H₉Si⁺ • C₃H₆)

 +  = ( • )

By formula: Co⁺ + C₃H₆ = (Co⁺ • C₃H₆)

Enthalpy of reaction

 +  = ( • )

By formula: Fe⁺ + C₃H₆ = (Fe⁺ • C₃H₆)

Enthalpy of reaction

 +  = ( • )

By formula: Li⁺ + C₃H₆ = (Li⁺ • C₃H₆)

Rh⁺ +  = (Rh⁺ • )

By formula: Rh⁺ + C₃H₆ = (Rh⁺ • C₃H₆)

Enthalpy of reaction

IR Spectrum

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

Data compiled by: Coblentz Society, Inc.

• GAS (150 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm^-1 resolution

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

• gas

Mass spectrum (electron ionization)

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

Spectrum

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Additional Data

Gas Chromatography

Go To: Top, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Kovats' RI, non-polar column, custom temperature program

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Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Normal alkane RI, non-polar column, temperature ramp

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Normal alkane RI, non-polar column, custom temperature program

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References

Go To: Top, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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]

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Traeger, J.C., A study of the allyl cation thermochemistry by photoionization mass spectrometry, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 259. [all data]

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Selim, E.T.M., Ionization dissociation of propylene by electron impact, Indian J. Pure Appl. Phys., 1980, 18, 31. [all data]

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Lossing, F.P., Free radicals by mass spectrometry. XLV. Ionization potentials and heats of formation of C₃H₃, C₃H₅, and C₄H₇ radicals and ions, Can. J. Chem., 1972, 50, 3973. [all data]

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Frost, D.C.; Sandhu, J.S., Ionization potentials of ethylene and some methyl-substituted ethylenes as determined by photoelectron spectroscopy, Indian J. Chem., 1971, 9, 1105. [all data]

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White, Carlson, et al., 1974
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Weidner and Schweig, 1972
Weidner, U.; Schweig, A., Theory and application of photoelectron spectroscopy. V. The nature of bonding in vinyl- and allylsilanes: the effects of σ-π (hyperconjugation) p_π-d_π conjugation in these compounds, J. Organomet. Chem., 1972, 39, 261. [all data]

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Haney and Franklin, 1968
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Harrison and Tait, 1962
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Omura, 1962
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Omura, 1961
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Buttrill, Williamson, et al., 1975
Buttrill, S.E., Jr.; Williamson, A.D.; LeBreton, P., Photoionization measurement of the heat of formation of allyl cations, J. Chem. Phys., 1975, 62, 1586. [all data]

Lossing, 1971
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Ellison, Davico, et al., 1996
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Wenthold, Polak, et al., 1996
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Mackay, Lien, et al., 1978
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Froelicher, Freiser, et al., 1986
Froelicher, S.W.; Freiser, B.S.; Squires, R.R., The C₃H₅^- isomers. Experimental and theoretical studies of the tautomeric propenyl ions and the cyclopropyl anion in the gas phase, J. Am. Chem. Soc., 1986, 108, 2853. [all data]

Schroeder, Hrusak, et al., 1995
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Li and Stone, 1989
Li, X.; Stone, J.A., Determination of the beta silicon effect from a mass spectrometric study of the association of trimethylsilylium ion with alkenes, J. Am. Chem. Soc., 1989, 111, 15, 5586, https://doi.org/10.1021/ja00197a013 . [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]

Haynes and Armentrout, 1994
Haynes, C.L.; Armentrout, P.B., Thermochemistry and Structures of CoC3H6+: Metallacyclic and Metal-Alkene Isomers, Organomettalics, 1994, 13, 9, 3480, https://doi.org/10.1021/om00021a022 . [all data]

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Staley, R.H.; Beauchamp, J.L., Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases, J. Am. Chem. Soc., 1975, 97, 20, 5920, https://doi.org/10.1021/ja00853a050 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]

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Chen, Y.M.; Armetrout, P.B., Activation of C2H6, C3H8, and c-C3H6 by Gas-Phase Rh+ and the Thermochemistry of Rh-Ligand Complexes, J. Am. Chem. Soc., 1995, 117, 36, 9291, https://doi.org/10.1021/ja00141a022 . [all data]

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Ji, Z.; Majors, R.E.; Guthrie, E.J., Review. Porous layer open-tubular capillary columns: preparations, applications, and future directions, J. Chromatogr. A, 1999, 842, 1-2, 115-142, https://doi.org/10.1016/S0021-9673(99)00126-0 . [all data]

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Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 1993, 639, 2, 239-253, https://doi.org/10.1016/0021-9673(93)80260-F . [all data]

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Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 1971, 57, 1-10, https://doi.org/10.1016/0021-9673(71)80001-8 . [all data]

Notes

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