1H-Pyrazole, 3-methyl-5-(trifluoromethyl)-
- Formula: C5H5F3N2
- Molecular weight: 150.1018
- IUPAC Standard InChI: InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
- IUPAC Standard InChIKey: DLCHCAYDSKIFIN-UHFFFAOYSA-N
- CAS Registry Number: 10010-93-2
- 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: Pyrazole, 3-methyl-5-(trifluoromethyl)-; Pyrazole, 3(or 5)-methyl-5(or 3)-(trifluoromethyl)-; 3-Methyl-5-(trifluoromethyl)pyrazole; 3(5)-Trifluoromethyl-5(3)-methylpyrazole
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
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 |
|---|---|---|---|
| 78.2 ± 0.8 | 297. | 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
C5H4F3N2- + =
By formula: C5H4F3N2- + H+ = C5H5F3N2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1428. ± 8.8 | kJ/mol | G+TS | Taft, 1991 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1396. ± 8.4 | kJ/mol | IMRE | Taft, 1991 | 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]
Taft, 1991
Taft, R.W.,
, personal communication, Aug, 1991. [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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.