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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Reaction thermochemistry 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
B - John E. Bartmess
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Individual Reactions
=
By formula: C6H7NO = C6H7NO
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -8.8 ± 0.5 | kcal/mol | Ciso | Beak, Bonham, et al., 1968 | liquid phase; ALS |
| ΔrH° | -0.2 ± 2.0 | kcal/mol | Eqk | Beak, Bonham, et al., 1968 | liquid phase; Gas phase isomerization; ALS |
| ΔrH° | -8.8 ± 0.5 | kcal/mol | Eqk | Beak and Bonham, 1966 | liquid phase; At 403 K; ALS |
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, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Beak, Bonham, et al., 1968
Beak, P.; Bonham, J.; Lee, J.T., Jr.,
Equilibration studies. The energy differences for some six-membered heterocyclic methyl amide-imidate isomer paris,
J. Am. Chem. Soc., 1968, 90, 1569-1582. [all data]
Beak and Bonham, 1966
Beak, P.; Bonham, J.,
Equilibration studies: the relative chemical binding energies of 2-methoxypyridine-n-methylpyrid-2-one and 4-methoxypyridine-N-methylpyrid-4-one,
Chem. Commun., 1966, 631-632. [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, Reaction thermochemistry 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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