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, Ion clustering 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
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
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 |
+
= (
•
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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, Ion clustering 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 |
Ion clustering data
Go To: Top, Reaction thermochemistry data, 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
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
+
= (
•
)
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- + 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 |
References
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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, Ion clustering 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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