iPrCO2 anion
- Formula: C4H7O2-
- Molecular weight: 87.0977
- IUPAC Standard InChI: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1
- IUPAC Standard InChIKey: KQNPFQTWMSNSAP-UHFFFAOYSA-M
- CAS Registry Number: 5711-69-3
- Chemical structure:
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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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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Individual Reactions
+
= (
•
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By formula: C4H7O2- + H2O = (C4H7O2- • H2O)
Bond type: Hydrogen bond (negative ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 15.7 ± 1.0 | kcal/mol | N/A | Meot-Ner and Sieck, 1986 | gas phase; B,M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 23. | cal/mol*K | N/A | Meot-Ner and Sieck, 1986 | gas phase; Entropy change calculated or estimated; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 8.8 ± 1.6 | kcal/mol | IMRE | Meot-Ner and Sieck, 1986 | gas phase; B |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 3.9 | 514. | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; Entropy change calculated or estimated; M |
+
= (
•
)
By formula: C4H7O2- + C4H8O2 = (C4H7O2- • C4H8O2)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 29.9 ± 1.0 | kcal/mol | N/A | Meot-Ner and Sieck, 1986 | gas phase; B,M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 33.4 | cal/mol*K | PHPMS | Meot-Ner and Sieck, 1986 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 19.9 ± 1.6 | kcal/mol | TDAs | Meot-Ner and Sieck, 1986 | gas phase; B |
+
=
By formula: C4H7O2- + H+ = C4H8O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 346.0 ± 2.1 | kcal/mol | G+TS | Caldwell, Renneboog, et al., 1989 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 339.0 ± 2.0 | kcal/mol | IMRE | Caldwell, Renneboog, et al., 1989 | gas phase; B |
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 |
|---|---|---|---|
| 3.50 ± 0.16 | D-EA | Caldwell, Renneboog, et al., 1989 |
Protonation reactions
+
=
By formula: C4H7O2- + H+ = C4H8O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 346.0 ± 2.1 | kcal/mol | G+TS | Caldwell, Renneboog, et al., 1989 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 339.0 ± 2.0 | kcal/mol | IMRE | Caldwell, Renneboog, et al., 1989 | 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.
Meot-Ner and Sieck, 1986
Meot-Ner, M.; Sieck, L.W.,
The ionic hydrogen bond and ion solvation. 5. OH...O- bonds. Gas phase solvation and clustering of alkoxide and carboxylate anions,
J. Am. Chem. Soc., 1986, 108, 7525. [all data]
Caldwell, Renneboog, et al., 1989
Caldwell, G.; Renneboog, R.; Kebarle, P.,
Gas Phase Acidities of Aliphatic Carboxylic Acids, Based on Measurements of Proton Transfer Equilibria,
Can. J. Chem., 1989, 67, 4, 661, https://doi.org/10.1139/v89-092
. [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 T Temperature ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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