Trigonelline
- Formula: C7H7NO2
- Molecular weight: 137.1360
- IUPAC Standard InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
- CAS Registry Number: 535-83-1
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Pyridinium, 3-carboxy-1-methyl-, hydroxide, inner salt; Betaine nicotinate; Caffearine; Coffearin; Coffearine; Gynesine; Trigenolline; Betain nicotinate; 3-Carboxy-1-methylpyridinium hydroxide inner salt; N-Methylnicotinate; N-Methylnicotinic acid; N'-Methylnicotinic acid; Nicotinic acid N-methylbetaine; Trigonellin; 1-methylpyridinio-3-carboxylate
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Gas phase ion energetics data
Go To: Top, 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: John E. Bartmess
View reactions leading to C7H7NO2+ (ion structure unspecified)
De-protonation reactions
C7H6NO2 + =
By formula: C7H6NO2 + H+ = C7H7NO2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1507. ± 21. | kJ/mol | D-EA | Wang, Broadus, et al., 2000 | gas phase; ArCO2-: EAad = 3.8±0.1 eV |
ΔrH° | 1448. ± 21. | kJ/mol | G+TS | Broadus and Kass, 2000 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1474. ± 21. | kJ/mol | H-TS | Wang, Broadus, et al., 2000 | gas phase; ArCO2-: EAad = 3.8±0.1 eV |
ΔrG° | 1415. ± 21. | kJ/mol | IMRB | Broadus and Kass, 2000 | gas phase |
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.
Wang, Broadus, et al., 2000
Wang, X.B.; Broadus, K.M.; Wang, L.S.; Kass, S.R.,
Photodetachment of the first zwitterionic anions in the gas phase: Probing intramolecular Coulomb repulsion and attraction,
J. Am. Chem. Soc., 2000, 122, 34, 8305-8306, https://doi.org/10.1021/ja001943z
. [all data]
Broadus and Kass, 2000
Broadus, K.M.; Kass, S.R.,
Probing Electrostatic Effects: Formation and Characterization of Zwitterionic Ions and their Neutral Counterparts in the Gas Phase,
J. Am. Chem. Soc., 2000, 122, 37, 9014, https://doi.org/10.1021/ja0016708
. [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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