Benzene, 1-methyl-4-nitroso-
- Formula: C7H7NO
- Molecular weight: 121.1366
- IUPAC Standard InChI: InChI=1S/C7H7NO/c1-6-2-4-7(8-9)5-3-6/h2-5H,1H3
- IUPAC Standard InChIKey: NYJYFSGMYHSTNZ-UHFFFAOYSA-N
- CAS Registry Number: 623-11-0
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Toluene, p-nitroso-; p-Methylnitrosobenzene; p-Nitrosotoluene; 1-Methyl-4-nitrosobenzene; 4-Nitrosotoluene; 4-Methylnitrosobenzene
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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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.8 ± 0.1 | PE | Egdell, Green, et al., 1975 | Vertical value; LLK |
De-protonation reactions
C7H6NO- + =
By formula: C7H6NO- + H+ = C7H7NO
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 351.8 ± 2.1 | kcal/mol | G+TS | Taft and Topsom, 1987 | gas phase; value altered from reference due to change in acidity scale; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 345.1 ± 2.0 | kcal/mol | IMRE | Taft and Topsom, 1987 | gas phase; value altered from reference due to change in acidity scale; B |
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.
Egdell, Green, et al., 1975
Egdell, R.; Green, J.C.; Rao, C.N.R.; Gowenlock, B.G.; Pfab, J.,
He(I) photoelectron studies of C-nitroso compounds,
J. Chem. Soc. Faraday Trans. 2, 1975, 988. [all data]
Taft and Topsom, 1987
Taft, R.W.; Topsom, R.D.,
The Nature and Analysis of Substituent Effects,
Prog. Phys. Org. Chem., 1987, 16, 1. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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