pyrazolide anion
- Formula: C3H3N2-
- Molecular weight: 67.0699
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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
C3H3N2- + =
By formula: C3H3N2- + H+ = C3H4N2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 353.6 ± 2.4 | kcal/mol | G+TS | Gianola, Ichino, et al., 2006 | gas phase |
| ΔrH° | 353.6 ± 2.4 | kcal/mol | G+TS | Taft, Anvia, et al., 1986 | gas phase; value altered from reference due to change in acidity scale |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 346.4 ± 2.3 | kcal/mol | N/A | Gianola, Ichino, et al., 2006 | gas phase |
| ΔrG° | 346.4 ± 2.3 | kcal/mol | IMRE | Taft, Anvia, et al., 1986 | gas phase; value altered from reference due to change in acidity scale |
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 |
|---|---|---|---|
| 2.9380 ± 0.0050 | LPES | Gianola, Ichino, et al., 2006 |
Protonation reactions
C3H3N2- + =
By formula: C3H3N2- + H+ = C3H4N2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 353.6 ± 2.4 | kcal/mol | G+TS | Gianola, Ichino, et al., 2006 | gas phase |
| ΔrH° | 353.6 ± 2.4 | kcal/mol | G+TS | Taft, Anvia, et al., 1986 | gas phase; value altered from reference due to change in acidity scale |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 346.4 ± 2.3 | kcal/mol | N/A | Gianola, Ichino, et al., 2006 | gas phase |
| ΔrG° | 346.4 ± 2.3 | kcal/mol | IMRE | Taft, Anvia, et al., 1986 | gas phase; value altered from reference due to change in acidity scale |
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.
Gianola, Ichino, et al., 2006
Gianola, A.J.; Ichino, T.; Kato, S.; Bierbaum, V.M.; Lineberger, W.C.,
Thermochemical studies of pyrazolide,
J. Phys. Chem. A, 2006, 110, 27, 8457-8466, https://doi.org/10.1021/jp057499+
. [all data]
Taft, Anvia, et al., 1986
Taft, R.W.; Anvia, F.; Taagepera, M.; Catalan, J.; Elgueroy, J.,
Electrostatic proximity effects in the relative basicities of pyrazole, imidazole, pyridazine, and pyrimidine,
J. Am. Chem. Soc., 1986, 108, 3237. [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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