- InChI
- InChI=1S/C9H6F3NO/c10-9(11,12)7-2-1-3-8(6-7)14-5-4-13/h1-3,6H,5H2
- InChI Key
- UGZFDPFADQHEMW-UHFFFAOYSA-N
- Formula
- C9H6F3NO
- SMILES
- N#CCOc1cccc(C(F)(F)F)c1
- Molecular Weight1
- 201.15
- CAS
- 2145-31-5
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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 | 0.5398 | Relay (... Calculated Property | |
| ΔfG° | -425.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -586.91 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 17.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.75 | kJ/mol | Relay (... Calculated Property |
| IE | 9.43 | eV | Relay (... Calculated Property |
| log10WS | -2.83 | Relay (... Calculated Property | |
| logPoct/wat | 2.608 | Crippen Calculated Property | |
| McVol | 126.470 | ml/mol | McGowan Calculated Property |
| Pc | 2701.41 | kPa | Joback Calculated Property |
| Tboil | 486.83 | K | Relay (... Calculated Property |
| Tc | 707.75 | K | Relay (... Calculated Property |
| Tfus | 321.31 | K | Relay (... Calculated Property |
| Vc | 0.453 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [294.19; 344.81] | J/mol×K | [556.06; 762.45] | 
|
| Cp,gas | 294.19 | J/mol×K | 556.06 | Joback Calculated Property |
| Cp,gas | 304.24 | J/mol×K | 590.46 | Joback Calculated Property |
| Cp,gas | 313.60 | J/mol×K | 624.86 | Joback Calculated Property |
| Cp,gas | 322.31 | J/mol×K | 659.25 | Joback Calculated Property |
| Cp,gas | 330.39 | J/mol×K | 693.65 | Joback Calculated Property |
| Cp,gas | 337.88 | J/mol×K | 728.05 | Joback Calculated Property |
| Cp,gas | 344.81 | J/mol×K | 762.45 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(trifluoromethyl)phenoxyacetonitrile.
Sources
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