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

Go To: Top, Reaction thermochemistry data, 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.

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

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

• 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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