1-Methyl-4(1H)-pyridinone
- Formula: C6H7NO
- Molecular weight: 109.1259
- IUPAC Standard InChI: InChI=1S/C6H7NO/c1-7-4-2-6(8)3-5-7/h2-5H,1H3
- IUPAC Standard InChIKey: OYPBUQASUUMJKG-UHFFFAOYSA-N
- CAS Registry Number: 695-19-2
- Chemical structure:
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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
View reactions leading to C6H7NO+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 8.48 ± 0.02 | EI | Gronneberg and Undheim, 1972 | LLK |
| 8.20 ± 0.03 | PE | Cook, El-Abbady, et al., 1977 | Vertical value; LLK |
De-protonation reactions
C6H6NO- + =
By formula: C6H6NO- + H+ = C6H7NO
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 378.3 ± 2.8 | kcal/mol | G+TS | Gronert, Feng, et al., 2000 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 370.1 ± 2.7 | kcal/mol | IMRB | Gronert, Feng, et al., 2000 | gas phase; 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.
Gronneberg and Undheim, 1972
Gronneberg, T.; Undheim, K.,
Mass spectrometry of onium compounds. XI: ionization potentials of hydroxy and mercapto pyridines,
Org. Mass Spectrom., 1972, 6, 823. [all data]
Cook, El-Abbady, et al., 1977
Cook, M.J.; El-Abbady, S.; Katritzky, A.R.; Guimon, C.; Pfister-Guillouzo, G.,
Photoelectron spectra of hydroxy- and mercapto-pyridines and models of fixed structure,
J. Chem. Soc. Perkin Trans. 2, 1977, 1652. [all data]
Gronert, Feng, et al., 2000
Gronert, S.; Feng, W.Y.; Chew, F.; Wu, W.M.,
The gas phase acid/base properties of 1,3,-dimethyluracil, 1-methyl-2-pyridone, and 1-methyl-4-pyridone: relevance to the mechanism of orotidine-5 '-monophosphate decarboxylase,
Int. J. Mass Spectrom., 2000, 196, 251-258, https://doi.org/10.1016/S1387-3806(99)00191-8
. [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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