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
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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
=
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
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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: 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
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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
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- 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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