- InChI
- InChI=1S/C5H2F6N2/c6-4(7,8)2-1-3(13-12-2)5(9,10)11/h1H,(H,12,13)
- InChI Key
- NGDDUAYSWPUSLX-UHFFFAOYSA-N
- Formula
- C5H2F6N2
- SMILES
- FC(F)(F)c1cc(C(F)(F)F)[nH]n1
- Molecular Weight1
- 204.07
- CAS
- 14704-41-7
- Other Names
-
- 3,3-Bis(trifluoromethyl)pyrazol
- 3,5-bis(trifluoromethyl)pyrazole
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4155 | Relay (1.0) Calculated Property | |
| ΔfG° | -865.10 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1132.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 56.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.32 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.39 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.965 | Crippen Calculated Property | |
| McVol | 92.430 | ml/mol | McGowan Calculated Property |
| Pc | 2984.07 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 404.70 | K | Relay (1.0) Calculated Property |
| Tc | 629.23 | K | Relay (1.0) Calculated Property |
| Tfus | 393.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.379 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 69.00 ± 0.60 | kJ/mol | 266.00 | NIST |
Similar Compounds
Find more compounds similar to 3,5-Bis(trifluoromethyl)pyrazol.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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