Cyclohexene, 3-methyl-

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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

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Individual Reactions

Cyclohexene, 3-methyl- = Cyclohexene, 1-methyl-

By formula: C7H12 = C7H12

Quantity Value Units Method Reference Comment
Δr-8.1 ± 0.3kJ/molEqkYursha, Kabo, et al., 1974gas phase; Heat of isomerization at 463 K

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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C7H12+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
8.89 ± 0.01PERang, Paldoia, et al., 1974LLK
8.94 ± 0.03EIWinters and Collins, 1968RDSH
9.12PEBrown, Buschek, et al., 1983Vertical value; LBLHLM

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+13.85 ± 0.08?EIWinters and Collins, 1968RDSH
C3H5+13.29 ± 0.11?EIWinters and Collins, 1968RDSH
C4H5+13.42 ± 0.07?EIWinters and Collins, 1968RDSH
C4H6+10.94 ± 0.04?EIWinters and Collins, 1968RDSH
C4H7+11.22 ± 0.05?EIWinters and Collins, 1968RDSH
C5H7+10.43 ± 0.05C2H5EIWinters and Collins, 1968RDSH
C5H8+10.50 ± 0.04C2H4EIWinters and Collins, 1968RDSH
C6H9+10.20CH3EILossing and Holmes, 1984LBLHLM
C6H9+9.98 ± 0.07CH3EIWinters and Collins, 1968RDSH

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.

Yursha, Kabo, et al., 1974
Yursha, I.A.; Kabo, G.Ya.; Andreevskii, D.N., Equilibriums and thermodynamics of the isomerization of methylcyclohexenes, Neftekhimiya, 1974, 14, 688-693. [all data]

Rang, Paldoia, et al., 1974
Rang, S.; Paldoia, P.; Talvari, A., Ionization potentials of unsaturated hydrocarbons. 2. Mono-substituted cyclopentenes and cyclohexenes, Eesti. NSV Tead. Akad. Toim., 1974, 354. [all data]

Winters and Collins, 1968
Winters, R.E.; Collins, J.H., Mass spectrometric studies of structural isomers. I. Mono- and bicyclic C7H12 molecules, J. Am. Chem. Soc., 1968, 90, 1235. [all data]

Brown, Buschek, et al., 1983
Brown, R.S.; Buschek, J.M.; Kopecky, K.R.; Miller, A.J., Photoelectron spectra of syn- and anti-sesquinorbornene. Evidence for vertical Σ-π delocalization in bicyclo[2.2.1]heptene, J. Org. Chem., 1983, 48, 3692. [all data]

Lossing and Holmes, 1984
Lossing, F.P.; Holmes, J.L., Stabilization energy and ion size in carbocations in the gas phase, J. Am. Chem. Soc., 1984, 106, 6917. [all data]


Notes

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