3,5-Bis(trifluoromethyl)pyrazol
- Formula: C5H2F6N2
- Molecular weight: 204.0732
- IUPAC Standard InChI: InChI=1S/C5H2F6N2/c6-4(7,8)2-1-3(13-12-2)5(9,10)11/h1H,(H,12,13)
- IUPAC Standard InChIKey: NGDDUAYSWPUSLX-UHFFFAOYSA-N
- CAS Registry Number: 14704-41-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 3,3-Bis(trifluoromethyl)pyrazol; 3,5-bis(trifluoromethyl)pyrazole
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Phase change 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 by: William E. Acree, Jr., James S. Chickos
Enthalpy of sublimation
| ΔsubH (kJ/mol) | Temperature (K) | Method | Reference |
|---|---|---|---|
| 69.0 ± 0.6 | 266. | ME | Elguero, Yranzo, et al., 1991 |
Gas phase ion energetics data
Go To: Top, Phase change 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
De-protonation reactions
C5HF6N2- + =
By formula: C5HF6N2- + H+ = C5H2F6N2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1358. ± 8.8 | kJ/mol | G+TS | Koppel, Taft, et al., 1994 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1328. ± 8.4 | kJ/mol | IMRE | Koppel, Taft, et al., 1994 | gas phase |
References
Go To: Top, Phase change 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.
Elguero, Yranzo, et al., 1991
Elguero, Jose; Yranzo, Gloria I.; Laynez, Jose; Jimenez, Pilar; Menendez, Margarita; Catalan, Javier; De Paz, Jose Luis G.; Anvia, Frederick; Taft, Robert W.,
Effect of the replacement of a methyl by a trifluoromethyl group on the acid-base properties of pyrazoles,
J. Org. Chem., 1991, 56, 12, 3942-3947, https://doi.org/10.1021/jo00012a030
. [all data]
Koppel, Taft, et al., 1994
Koppel, I.A.; Taft, R.W.; Anvia, F.; Zhu, S.Z.; Hu, L.Q.; Sung, K.S.; Desmarteau, D.D.; Yagupolskii, L.M.,
The Gas-Phase Acidities of Very Strong Neutral Bronsted Acids,
J. Am. Chem. Soc., 1994, 116, 7, 3047, https://doi.org/10.1021/ja00086a038
. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔsubH Enthalpy of sublimation - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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