- InChI
- InChI=1S/C9H6F3N/c10-9(11,12)8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
- InChI Key
- QNKOCFJZJWOXDE-UHFFFAOYSA-N
- Formula
- C9H6F3N
- SMILES
- N#CCc1ccc(C(F)(F)F)cc1
- Molecular Weight1
- 185.15
- CAS
- 2338-75-2
- Other Names
-
- p-Trifluoromethylphenylacetonitrile
- Benzeneacetonitrile, 4-(trifluoromethyl)-
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -320.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -436.23 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.30 | kJ/mol | Joback Calculated Property |
| log10WS | -3.24 | Crippen Calculated Property | |
| logPoct/wat | 2.771 | Crippen Calculated Property | |
| McVol | 120.600 | ml/mol | McGowan Calculated Property |
| Pc | 2749.78 | kPa | Joback Calculated Property |
| Tboil | 533.64 | K | Joback Calculated Property |
| Tc | 742.11 | K | Joback Calculated Property |
| Tfus | 299.31 | K | Joback Calculated Property |
| Vc | 0.500 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [272.20; 323.45] | J/mol×K | [533.64; 742.11] | 
|
| Cp,gas | 272.20 | J/mol×K | 533.64 | Joback Calculated Property |
| Cp,gas | 282.50 | J/mol×K | 568.38 | Joback Calculated Property |
| Cp,gas | 292.03 | J/mol×K | 603.13 | Joback Calculated Property |
| Cp,gas | 300.84 | J/mol×K | 637.87 | Joback Calculated Property |
| Cp,gas | 308.99 | J/mol×K | 672.62 | Joback Calculated Property |
| Cp,gas | 316.51 | J/mol×K | 707.36 | Joback Calculated Property |
| Cp,gas | 323.45 | J/mol×K | 742.11 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 384.00 ± 1.00 | K | 1.60 | NIST |
Similar Compounds
Find more compounds similar to 4-(Trifluoromethyl)phenylacetonitrile.
Sources
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