1,3-Cyclopentadiene, 5,5-dimethyl-
- Formula: C7H10
- Molecular weight: 94.1543
- IUPAC Standard InChI: InChI=1S/C7H10/c1-7(2)5-3-4-6-7/h3-6H,1-2H3
- IUPAC Standard InChIKey: QWJWPDHACGGABF-UHFFFAOYSA-N
- CAS Registry Number: 4125-18-2
- 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: 5,5-Dimethylcyclopentadiene
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Gas phase 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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 86.6 | kJ/mol | Chyd | Roth, Adamczak, et al., 1991 |
Gas phase ion energetics data
Go To: Top, Gas phase 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 as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
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 |
|---|---|---|---|
| 8.2 | PE | Guimon, Pfister-Guillouzo, et al., 1985 | LBLHLM |
| 8.22 ± 0.05 | EI | Meyer and Harrison, 1964 | RDSH |
| 8.45 | PE | Guimon, Pfister-Guillouzo, et al., 1985 | Vertical value; LBLHLM |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C6H7+ | 10.75 | CH3 | EI | Harrison, Haynes, et al., 1965 | RDSH |
References
Go To: Top, Gas phase 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.
Roth, Adamczak, et al., 1991
Roth, W.R.; Adamczak, O.; Breuckmann, R.; Lennartz, H.-W.; Boese, R.,
Die Berechnung von Resonanzenergien; das MM2ERW-Kraftfeld,
Chem. Ber., 1991, 124, 2499-2521. [all data]
Guimon, Pfister-Guillouzo, et al., 1985
Guimon, C.; Pfister-Guillouzo, G.; Dubac, J.; Laporterie, A.; Manuel, G.; Iloughmane, H.,
Electronic structure of Group 14 (η4-metallole)tricarbonyliron complexes,
Organometallics, 1985, 4, 636. [all data]
Meyer and Harrison, 1964
Meyer, F.; Harrison, A.G.,
Ionization potentials of methyl-substituted benzenes and cyclopentadienes,
Can. J. Chem., 1964, 42, 2256. [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
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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