- InChI
- InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
- InChI Key
- SXJYSIBLFGQAND-UHFFFAOYSA-N
- Formula
- C8H4F3NO
- SMILES
- O=C=Nc1cccc(C(F)(F)F)c1
- Molecular Weight1
- 187.12
- CAS
- 329-01-1
- Other Names
-
- Isocyanic acid, «alpha»,«alpha»,«alpha»-trifluoro-m-tolyl ester
- m-(Trifluoromethyl)phenyl isocyanate
- 3-(Trifluoromethyl)phenyl isocyanate
- «alpha»,«alpha»,«alpha»-Trifluoro-m-tolyl isocyanate
- «alpha»,«alpha»,«alpha»-Trifluoro-3-tolyl isocyanate
- «alpha»,«alpha»,«alpha»-Trifluoro-meta-tolylisocyanate
- Isocyanic acid m-trifluoromethylphenyl ester
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -585.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.12 | kJ/mol | Joback Calculated Property |
| log10WS | -7.06 | Crippen 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 | 475.35 | K | Joback Calculated Property |
| Tc | 677.05 | K | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 327.00 | K | 1.50 | NIST |
Similar Compounds
Find more compounds similar to Benzene, 1-isocyanato-3-(trifluoromethyl)-.
Sources
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