Benzvalene

• Formula: C₆H₆
• Molecular weight: 78.1118
• IUPAC Standard InChI: InChI=1S/C6H6/c1-2-4-5-3(1)6(4)5/h1-6H Copy

  
• IUPAC Standard InChIKey: VMQPMGHYRISRHO-UHFFFAOYSA-N Copy
• CAS Registry Number: 659-85-8
• Chemical structure:
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• Information on this page:
  • Reaction thermochemistry data
  • Gas phase ion energetics data
  • References
  • Notes
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Reaction 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

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By formula: C₆H₆ = C₆H₆

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 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

View reactions leading to C₆H₆⁺ (ion structure unspecified)

Ionization energy determinations

References

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

Turro, Renner, et al., 1976
Turro, N.J.; Renner, C.A.; Katz, T.J.; Wiberg, K.B.; Connon, H.A., Kinetics and thermochemistry of the rearrangement of benzvalene to benzene. An energy sufficient but non-chemiluminescent reaction, Tetrahedron Lett., 1976, 4133-4136. [all data]

Rosenstock, Dannacher, et al., 1982
Rosenstock, H.M.; Dannacher, J.; Liebman, J.F., The role of excited electronic states in ion fragmentation: C₆H₆⁺, Radiat. Phys. Chem., 1982, 20, 7. [all data]

Harman, Kent, et al., 1977
Harman, P.J.; Kent, J.E.; Gan, T.H.; Peel, J.B.; Willett, G.D., The photoelectron spectrum of benzvalene, J. Am. Chem. Soc., 1977, 99, 943. [all data]

Bischof, Gleiter, et al., 1976
Bischof, P.; Gleiter, R.; Hafner, K.; Kobayashi, M.; Spanget-Larsen, J., Polarized absorption and photoelectron spectra of aceheptylene, 3,5-dimethylaceheptylene and 3,5,8,10-tetramethylaceheptylene, Ber. Bunsen-Ges. Phys. Chem., 1976, 80, 532. [all data]

Notes

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• Symbols used in this document:
  

  ΔrH°	Enthalpy of reaction at standard conditions

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