Acetophenone, protonated
- Formula: C8H9O
- Molecular weight: 121.1565
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Reaction thermochemistry 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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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Individual Reactions
(C8H9O • 2) +
= (C8H9O • 3
)
By formula: (C8H9O • 2H2O) + H2O = (C8H9O • 3H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 12.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1984 | gas phase; Entropy change calculated or estimated |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 21.9 | cal/mol*K | N/A | Meot-Ner (Mautner), 1984 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 3.9 | 375. | PHPMS | Meot-Ner (Mautner), 1984 | gas phase; Entropy change calculated or estimated |
(C8H9O • 3) +
= (C8H9O • 4
)
By formula: (C8H9O • 3H2O) + H2O = (C8H9O • 4H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 9.1 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1984 | gas phase; Entropy change calculated or estimated |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 18.7 | cal/mol*K | N/A | Meot-Ner (Mautner), 1984 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 3.8 | 284. | PHPMS | Meot-Ner (Mautner), 1984 | gas phase; Entropy change calculated or estimated |
C8H9O + = (C8H9O •
)
By formula: C8H9O + C8H8O = (C8H9O • C8H8O)
Bond type: Hydrogen bonds of the type OH-O between organics
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 26.8 | kcal/mol | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 27.2 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and Sieck, 1991 | gas phase |
(C8H9O • ) +
= (C8H9O • 2
)
By formula: (C8H9O • H2O) + H2O = (C8H9O • 2H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 12.7 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1984 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 21.1 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1984 | gas phase |
C8H9O + = (C8H9O •
)
By formula: C8H9O + H2O = (C8H9O • H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 19.5 | kcal/mol | PHPMS | Meot-Ner (Mautner), 1984 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 29.1 | cal/mol*K | PHPMS | Meot-Ner (Mautner), 1984 | gas phase |
C8H9O + = (C8H9O •
)
By formula: C8H9O + C2H3N = (C8H9O • C2H3N)
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 16.3 | 320. | ICR | Bromilow, Abboud, et al., 1980 | gas phase; switching reaction,n((CH3)2OH+)(CH3)2O; Grimsrud and Kebarle, 1973 |
References
Go To: Top, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Meot-Ner (Mautner), 1984
Meot-Ner (Mautner), M.,
The Ionic Hydrogen Bond and Ion Solvation. 2. Hydration of Onium Ions by 1 - 7 H2O Molecules. Relations Between Monomolecular, Specific and Bulk Hydration,
J. Am. Chem. Soc., 1984, 106, 5, 1265, https://doi.org/10.1021/ja00317a016
. [all data]
Meot-Ner (Mautner) and Sieck, 1991
Meot-Ner (Mautner), M.; Sieck, L.W.,
Proton affinity ladders from variable-temperature equilibrium measurements. 1. A reevaluation of the upper proton affinity range,
J. Am. Chem. Soc., 1991, 113, 12, 4448, https://doi.org/10.1021/ja00012a012
. [all data]
Bromilow, Abboud, et al., 1980
Bromilow, J.; Abboud, J.L.M.; Lebrilla, C.B.; Taft, R.W.; Scorrano, G.; Lucchini, V.,
Oxonium Ions. Solvation by Single Acetonitrile Molecules in the Gas Phase and by Bulk Solvents,
J. Am. Chem. Soc., 1980, 103, 18, 5448, https://doi.org/10.1021/ja00408a028
. [all data]
Grimsrud and Kebarle, 1973
Grimsrud, E.P.; Kebarle, P.,
Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding,
J. Am. Chem. Soc., 1973, 95, 24, 7939, https://doi.org/10.1021/ja00805a002
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, References
- Symbols used in this document:
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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