2,4,6-Cycloheptatrien-1-one

• Formula: C₇H₆O
• Molecular weight: 106.1219
• IUPAC Standard InChI: InChI=1S/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H Copy

  
• IUPAC Standard InChIKey: QVWDCTQRORVHHT-UHFFFAOYSA-N Copy
• CAS Registry Number: 539-80-0
• Chemical structure:
  This structure is also available as a 2d Mol file
• Other names: Tropone; Cycloheptatrienone; Tropon; 2,4,6-Cycloheptatriene-1-one
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Mass spectrum (electron ionization)
  • UV/Visible spectrum
  • Gas Chromatography
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  • Gas Phase Kinetics Database
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Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
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 C₇H₆O⁺ (ion structure unspecified)

Ionization energy determinations

Appearance energy determinations

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]

Ziesel, Malinovich, et al., 1987
Ziesel, Z.P.; Malinovich, Y.; Ohmichi, N.; Lifshitz, C., Time-dependent mass spectra and breakdown graphs: The decarbonylation of tropone, Chem. Phys. Lett., 1987, 136, 81. [all data]

Higasi, Nozoe, et al., 1957
Higasi, K.; Nozoe, T.; Omura, I., Ionization potentials of some organic molecules. IV. Troponoid compounds, Bull. Chem. Soc. Japan, 1957, 30, 408. [all data]

Allan, Heilbronner, et al., 1975
Allan, M.; Heilbronner, E.; Kloster-Jensen, E., A photoelectron-spectroscopic investigation of benzologue tropones, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 181. [all data]

Muller, Schweig, et al., 1974
Muller, C.; Schweig, A.; Vermeer, H., Methode zur Berechnung induktiver und konjugativer Effekte - Andwendung auf Tropon, Angew. Chem., 1974, 86, 275. [all data]

Bunzli, Frost, et al., 1974
Bunzli, J.C.; Frost, D.C.; Weiler, L., Photoelectron spectrum of tropone. Inductive effect of carbonyl group, J. Am. Chem. Soc., 1974, 96, 1952. [all data]

Notes

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

• Symbols used in this document:
  

  AE	Appearance energy

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