Pyrrole, protonated
- Formula: C4H6N+
- Molecular weight: 68.0966
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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: Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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Individual Reactions
C4H6N+ + = (C4H6N+ •
)
By formula: C4H6N+ + H2O = (C4H6N+ • H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 14.0 | kcal/mol | PHPMS | Nicol, Sunner, et al., 1988 | gas phase |
| ΔrH° | 13.8 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase |
| ΔrH° | 16. | kcal/mol | PHPMS | Meot-Ner (Mautner), Ross, et al., 1985 | gas phase; Entropy change calculated or estimated, ΔrH< |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 23.3 | cal/mol*K | PHPMS | Nicol, Sunner, et al., 1988 | gas phase |
| ΔrS° | 22.0 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase |
| ΔrS° | 32. | cal/mol*K | N/A | Meot-Ner (Mautner), Ross, et al., 1985 | gas phase; Entropy change calculated or estimated, ΔrH< |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 4.9 | 344. | PHPMS | Meot-Ner (Mautner), Ross, et al., 1985 | gas phase; Entropy change calculated or estimated, ΔrH< |
(C4H6N+ • ) +
= (C4H6N+ • 2
)
By formula: (C4H6N+ • H2O) + H2O = (C4H6N+ • 2H2O)
Bond type: Hydrogen bond (positive ion to hydride)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 10.4 | kcal/mol | PHPMS | Nicol, Sunner, et al., 1988 | gas phase |
| ΔrH° | 10.9 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 22.6 | cal/mol*K | PHPMS | Nicol, Sunner, et al., 1988 | gas phase |
| ΔrS° | 23.7 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase |
(C4H6N+ • ) +
= (C4H6N+ • 2
)
By formula: (C4H6N+ • C4H5N) + C4H5N = (C4H6N+ • 2C4H5N)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 12.3 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 30.4 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase |
C4H6N+ + = (C4H6N+ •
)
By formula: C4H6N+ + C4H5N = (C4H6N+ • C4H5N)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 16.8 | kcal/mol | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 24.7 | cal/mol*K | PHPMS | Hiraoka, Takimoto, et al., 1987 | gas phase |
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.
Nicol, Sunner, et al., 1988
Nicol, G.; Sunner, J.; Kebarle, P.,
Kinetics and Thermodynamics of Protonation Reactions: H3O+(H2O)h + B = BH+(H2O)b + (h - b +1)H2O, where B is a Nitrogen, Oxygen or Carbon Base,
Int. J. Mass Spectrom. Ion Proc., 1988, 84, 1-2, 135, https://doi.org/10.1016/0168-1176(88)83032-5
. [all data]
Hiraoka, Takimoto, et al., 1987
Hiraoka, K.; Takimoto, H.; Yamabe, S.,
Stabilities and Structures in Cluster Ions of Five-Membered Heterocyclic Compounds Containing O, N and S Atoms,
J. Am. Chem. Soc., 1987, 109, 24, 7346, https://doi.org/10.1021/ja00258a018
. [all data]
Meot-Ner (Mautner), Ross, et al., 1985
Meot-Ner (Mautner), M.; Ross, M.M.; Campana, J.E.,
Stable Hydrogen - Bonded Isomers of Covalent Ions,
J. Am. Chem. Soc., 1985, 107, 4835. [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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