- InChI
- InChI=1S/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-4H
- InChI Key
- GZWGTVZRRFPVAS-UHFFFAOYSA-N
- Formula
- C8H4F3NO
- SMILES
- O=C=Nc1ccccc1C(F)(F)F
- Molecular Weight1
- 187.12
- CAS
- 2285-12-3
- Other Names
-
- Isocyanic acid, «alpha»,«alpha»,«alpha»-trifluoro-o-tolyl ester
- o-(Trifluoromethyl)phenyl isocyanate
- 2-(Trifluoromethyl)phenyl isocyanate
- «alpha»,«alpha»,«alpha»-Trifluoro-o-tolyl isocyanate
- 2-Trifluoromethylphenylaisocyanate
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.4323 | Relay (1.0) Calculated Property | |
| ΔfG° | -481.34 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -611.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 46.34 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.29 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.673 | Crippen Calculated Property | |
| McVol | 112.380 | ml/mol | McGowan Calculated Property |
| Pc | 3411.87 | kPa | Joback Calculated Property |
| Tboil | 423.54 | K | Relay (1.0) Calculated Property |
| Tc | 644.04 | K | Relay (1.0) Calculated Property |
| Tfus | 255.01 | K | Relay (1.0) Calculated Property |
| Vc | 0.398 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 348.00 | K | 5.30 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-isocyanato-2-(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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