- InChI
- InChI=1S/C5H3F3N2OS/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
- InChI Key
- YZAOETRYQWFEOY-UHFFFAOYSA-N
- Formula
- C5H3F3N2OS
- SMILES
- Oc1cc(C(F)(F)F)nc(S)n1
- Molecular Weight1
- 196.15
- CAS
- 368-54-7
- Other Names
-
- Uracil, 2-thio-6-(trifluoromethyl)-
- 2-Mercapto-6-(trifluoromethyl)pyrimidin-4-ol
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (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 | 0.5429 | Relay (1.0) Calculated Property | |
| ΔfG° | -512.13 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -692.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 106.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.93 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.73 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.490 | Crippen Calculated Property | |
| McVol | 105.040 | ml/mol | McGowan Calculated Property |
| Pc | 4213.37 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 476.59 | K | Relay (1.0) Calculated Property |
| Tc | 724.27 | K | Relay (1.0) Calculated Property |
| Tfus | 499.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.353 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4(1H)-Pyrimidinone, 2,3-dihydro-2-thioxo-6-(trifluoromethyl)-.
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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