4-t-Butylbenzonitrile
- Formula: C11H13N
- Molecular weight: 159.2276
- IUPAC Standard InChI: InChI=1S/C11H13N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
- IUPAC Standard InChIKey: IIZURLNRIMKEDL-UHFFFAOYSA-N
- CAS Registry Number: 4210-32-6
- 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: Benzonitrile, 4-(1,1-dimethylethyl)-; Benzonitrile, p-tert-butyl-; p-tert-Butylbenzonitrile; 4-tert-Butyl-benzonitrile
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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
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.11 ± 0.02 | EI | Orlov, Misharev, et al., 1986 | LBLHLM |
| 8.8 | PE | Baidin, Misharev, et al., 1985 | LBLHLM |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C10H10N+ | 9.8 ± 0.1 | CH3 | EI | Orlov, Misharev, et al., 1986 | LBLHLM |
References
Go To: Top, 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.
Orlov, Misharev, et al., 1986
Orlov, V.; Misharev, A.; Takhistox, V.,
Determination of the enthalpy of formation of para-substituted α,α-dimethyl cations in the gas phase,
Izv. Akad. Nauk SSSR Ser. Khim., 1986, 9, 2006. [all data]
Baidin, Misharev, et al., 1985
Baidin, V.N.; Misharev, A.D.; Takhistov, V.V.,
Investigation of substituted tert-butylbenzenes by photoelectron spectroscopy,
Zh. Org. Khim., 1985, 21, 1237. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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