1,3-Cyclohexadiene, 5-methyl-
- Formula: C7H10
- Molecular weight: 94.1543
- IUPAC Standard InChI: InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-5,7H,6H2,1H3
- IUPAC Standard InChIKey: ZNKKYYNWFKHNHZ-UHFFFAOYSA-N
- CAS Registry Number: 19656-98-5
- 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. - Stereoisomers:
- Other names: 1,3-Cyclohexadiene, 6-methyl; 5-Methyl-1,3-cyclohexadiene
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics data, Gas Chromatography, 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
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
=
By formula: C7H10 = C7H10
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 2.5 ± 0.8 | kcal/mol | Kin | Doering, Roth, et al., 1991 | gas phase; At 603 K |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry data, Gas Chromatography, 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+ | 10.6 | CH3 | EI | Harrison, Haynes, et al., 1965 |
Gas Chromatography
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | Squalane | 70. | 763. | Safina, Poznyak, et al., 1989 | He, Risorb (0.2-0.3 mm); Column length: 2. m |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | SE-30 | 730. | Buchman, Cao, et al., 1984 | He, Chromosorb AW; Column length: 3.05 m; Program: not specified |
References
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, 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]
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]
Safina, Poznyak, et al., 1989
Safina, L.R.; Poznyak, T.I.; Lisitsyn, D.M.; Kiseleva, E.V.; Kovalev, G.I.,
Selective gas-chromatographic determination of trace unsaturated and aromatic-hydrocarbons in complex-mixtures,
J. Appl. Chem. USSR (Engl. Transl.), 1989, 44, 5, 749-754. [all data]
Buchman, Cao, et al., 1984
Buchman, O.; Cao, G.-Y.; Peng, C.T.,
Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes,
J. Chromatogr., 1984, 312, 75-90, https://doi.org/10.1016/S0021-9673(01)92765-7
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, 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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