- InChI
- InChI=1S/C8H4F3NS/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
- InChI Key
- GFEPANUKFYVALF-UHFFFAOYSA-N
- Formula
- C8H4F3NS
- SMILES
- FC(F)(F)c1cccc(N=C=S)c1
- Molecular Weight1
- 203.18
- CAS
- 1840-19-3
- Other Names
-
- Isothiocyanic acid, «alpha»,«alpha»,«alpha»-trifluoro-m-tolyl ester
- m-Trifluoromethylphenol isothiocyanate
- m-(Trifluoromethyl)phenyl isothiocyanate
- 3-(Trifluoromethyl)phenyl isothiocyanate
- «alpha»,«alpha»,«alpha»-Trifluoro-m-tolyl isothiocyanate
- 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 | 0.3736 | Relay (... Calculated Property | |
| ΔfG° | -349.48 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -378.02 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 54.16 | kJ/mol | Relay (... Calculated Property |
| IE | 9.27 | eV | Relay (... Calculated Property |
| log10WS | -3.85 | Relay (... Calculated Property | |
| logPoct/wat | 3.440 | Crippen Calculated Property | |
| McVol | 122.860 | ml/mol | McGowan Calculated Property |
| Pc | 3213.68 | kPa | Joback Calculated Property |
| Tboil | 441.51 | K | Relay (... Calculated Property |
| Tc | 700.64 | K | Relay (... Calculated Property |
| Tfus | 286.72 | K | Relay (... Calculated Property |
| Vc | 0.415 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-isothiocyanato-3-(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
- Joback Method
- McGowan Method
- NIST Webbook
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