1,3-Cyclohexadiene, 1-methyl-
- Formula: C7H10
- Molecular weight: 94.1543
- IUPAC Standard InChI: InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3
- IUPAC Standard InChIKey: QMFJIJFIHIDENY-UHFFFAOYSA-N
- CAS Registry Number: 1489-56-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 1-Methyl-1,3-cyclohexadiene; 2,3-dihydrotoluene
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics data, References, Notes
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
=
By formula: C7H10 = C7H10
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 10. ± 3. | kJ/mol | Kin | Doering, Roth, et al., 1991 | gas phase; At 603 K |
=
By formula: C7H10 = C7H10
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 3. ± 4.6 | kJ/mol | Kin | Doering, Roth, et al., 1991 | gas phase; At 603 K |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C7H10+ (ion structure unspecified)
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H7+ | 10.67 | CH3 | EI | Gorfinkel', Isaev, et al., 1969 |
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.
Doering, Roth, et al., 1991
Doering, W.E.; Roth, W.R.; Bauer, F.; Boenke, M.; Breuckmann, R.; Ruhkamp, J.; Wortmann, O.,
Rotationsbarrieren Vinyl-substituierter Olefine,
Chem. Ber., 1991, 124, 1461-1470. [all data]
Gorfinkel', Isaev, et al., 1969
Gorfinkel', M.I.; Isaev, I.S.; Shleider, I.A.; Koptyug, V.A.,
Structure of C6H7+ ions in the mass spectra of cyclohexadienes and their monomethyl derivatives. III. C6H7+ ions from 1-methyl-13C 1,3- and -1,4-cyclohexadienes and 5-methyl-1,3-cyclohexadiene,
Zh. Obahch. Khim., 1969, 39, 1363. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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