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
View 3d structure (requires JavaScript / HTML 5) - 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
Go To: Top, Mass spectrum (electron ionization), 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
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 |
Mass spectrum (electron ionization)
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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | ASES Database, Dalian Institute, P.R. China |
| NIST MS number | 146414 |
References
Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), 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, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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