mMe-benzoate anion
- Formula: C8H7O2-
- Molecular weight: 135.1405
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Reaction thermochemistry data
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: John E. Bartmess
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Individual Reactions
By formula: C8H7O2- + H+ = C8H8O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 340.6 ± 2.1 | kcal/mol | G+TS | Kebarle and McMahon, 1977 | gas phase |
ΔrH° | 340.4 ± 2.1 | kcal/mol | G+TS | Decouzon, Exner, et al., 1996 | gas phase; Relative to benzoate at 333.0 kcal/mol |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 333.6 ± 2.0 | kcal/mol | IMRE | Kebarle and McMahon, 1977 | gas phase |
ΔrG° | 333.4 ± 2.0 | kcal/mol | IMRE | Decouzon, Exner, et al., 1996 | gas phase; Relative to benzoate at 333.0 kcal/mol |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry 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: John E. Bartmess
Electron affinity of neutral species
EAneutral (eV) | Method | Reference | Comment |
---|---|---|---|
<3.610 ± 0.050 | LPES | Woo, Wang, et al., 2005 | |
3.73 ± 0.16 | D-EA | Kebarle and McMahon, 1977 |
Protonation reactions
By formula: C8H7O2- + H+ = C8H8O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 340.6 ± 2.1 | kcal/mol | G+TS | Kebarle and McMahon, 1977 | gas phase |
ΔrH° | 340.4 ± 2.1 | kcal/mol | G+TS | Decouzon, Exner, et al., 1996 | gas phase; Relative to benzoate at 333.0 kcal/mol |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 333.6 ± 2.0 | kcal/mol | IMRE | Kebarle and McMahon, 1977 | gas phase |
ΔrG° | 333.4 ± 2.0 | kcal/mol | IMRE | Decouzon, Exner, et al., 1996 | gas phase; Relative to benzoate at 333.0 kcal/mol |
References
Go To: Top, Reaction thermochemistry data, 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.
Kebarle and McMahon, 1977
Kebarle, P.; McMahon, T.B.,
Intrinsic Acidities of Substituted Phenols and Benzoic Acids Determined by Gas Phase Proton Transfer Equilibria,
J. Am. Chem. Soc., 1977, 99, 7, 2222, https://doi.org/10.1021/ja00449a032
. [all data]
Decouzon, Exner, et al., 1996
Decouzon, M.; Exner, O.; Gal, J.-F.; Maria, P.-C.,
Non-classical Buttressing Effect: Gas-phase Ionization of Some Methyl Substituted Benzoic Acids,
J. Chem. Soc. Perkin Trans., 1996, 2, 4, 475, https://doi.org/10.1039/p29960000475
. [all data]
Woo, Wang, et al., 2005
Woo, H.K.; Wang, X.B.; Kiran, B.; Wang, L.S.,
Temperature-dependent photoelectron spectroscopy of methyl benzoate anions: Observation of steric effect in o-methyl benzoate,
J. Phys. Chem. A, 2005, 109, 50, 11395-11400, https://doi.org/10.1021/jp0529467
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
EAneutral Electron affinity of neutral species 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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