pCl-phenoxide anion
- Formula: C6H4ClO-
- Molecular weight: 127.549
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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 by: John E. Bartmess
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Individual Reactions
C6H4ClO- + =
By formula: C6H4ClO- + H+ = C6H5ClO
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 343.0 ± 2.1 | kcal/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; Exptl ΔHf(AH) more stable than group additivity by ca. 8 kcal/mol; value altered from reference due to change in acidity scale |
| ΔrH° | 343.7 ± 2.3 | kcal/mol | G+TS | Kebarle and McMahon, 1977 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 336.2 ± 2.0 | kcal/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; Exptl ΔHf(AH) more stable than group additivity by ca. 8 kcal/mol; value altered from reference due to change in acidity scale |
| ΔrG° | 336.8 ± 2.0 | kcal/mol | IMRE | Kebarle and McMahon, 1977 | gas phase |
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 |
|---|---|---|---|
| 2.56 ± 0.10 | D-EA | Fujio, McIver, et al., 1981 | Exptl ΔHf(AH) more stable than group additivity by ca. 8 kcal/mol; value altered from reference due to change in acidity scale |
Protonation reactions
C6H4ClO- + =
By formula: C6H4ClO- + H+ = C6H5ClO
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 343.0 ± 2.1 | kcal/mol | G+TS | Fujio, McIver, et al., 1981 | gas phase; Exptl ΔHf(AH) more stable than group additivity by ca. 8 kcal/mol; value altered from reference due to change in acidity scale |
| ΔrH° | 343.7 ± 2.3 | kcal/mol | G+TS | Kebarle and McMahon, 1977 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 336.2 ± 2.0 | kcal/mol | IMRE | Fujio, McIver, et al., 1981 | gas phase; Exptl ΔHf(AH) more stable than group additivity by ca. 8 kcal/mol; value altered from reference due to change in acidity scale |
| ΔrG° | 336.8 ± 2.0 | kcal/mol | IMRE | Kebarle and McMahon, 1977 | gas phase |
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.
Fujio, McIver, et al., 1981
Fujio, M.; McIver, R.T., Jr.; Taft, R.W.,
Effects on the acidities of phenols from specific substituent-solvent interactions. Inherent substituent parameters from gas phase acidities,
J. Am. Chem. Soc., 1981, 103, 4017. [all data]
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]
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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