1,3-Cycloheptadiene

Formula: C₇H₁₀
Molecular weight: 94.1543
IUPAC Standard InChI: InChI=1S/C7H10/c1-2-4-6-7-5-3-1/h1-4H,5-7H2
IUPAC Standard InChIKey: GWYPDXLJACEENP-UHFFFAOYSA-N
CAS Registry Number: 4054-38-0
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Other names: Cyclohepta-1,3-diene
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Gas phase ion energetics data

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Data compiled as indicated in comments:
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 C₇H₁₀⁺ (ion structure unspecified)

Ionization energy determinations

IE (eV)	Method	Reference	Comment
8.40	EI	Lifshitz and Bauer, 1963	RDSH
8.31 ± 0.03	PE	Heilbronner, Hoshi, et al., 1976	Vertical value; LLK
8.31	PE	Bischof and Heilbronner, 1970	Vertical value; RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
C₅H₆⁺	10.70	?	EI	Lifshitz and Bauer, 1963	RDSH
C₆H₇⁺	10.1	CH₃	EI	Harrison, Haynes, et al., 1965	RDSH
C₇H₇⁺	13.37	H₂+H	EI	Lifshitz and Bauer, 1963	RDSH
C₇H₈⁺	10.8	H₂	EI	Lifshitz and Bauer, 1963	RDSH
C₇H₉⁺	11.30	H	EI	Harrison, Haynes, et al., 1965	RDSH
C₇H₉⁺	11.30	H	EI	Lifshitz and Bauer, 1963	RDSH

References

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

Lifshitz and Bauer, 1963
Lifshitz, C.; Bauer, S.H., Mass spectra of valence tautomers, J. Phys. Chem., 1963, 67, 1629. [all data]

Heilbronner, Hoshi, et al., 1976
Heilbronner, E.; Hoshi, T.; von Rosenberg, J.L.; Hafner, K., Alkyl-induced, natural hypsochromic shifts of the ²A←²X and ²B←²X transitions of azulene and naphthalene radical cations, Nouv. J. Chim., 1976, 1, 105. [all data]

Bischof and Heilbronner, 1970
Bischof, P.; Heilbronner, E., Photoelektron-Spektren von Cycloalkenen und Cycloalkadienen, Helv. Chim. Acta, 1970, 53, 1677. [all data]

Harrison, Haynes, et al., 1965
Harrison, A.G.; Haynes, P.; McLean, S.; Meyer, F., The mass spectra of methyl-substituted cyclopentadienes, J. Am. Chem. Soc., 1965, 87, 5099. [all data]

Notes

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Symbols used in this document:

AE Appearance energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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