- InChI
- InChI=1S/C9H6F3N/c10-9(11,12)8-4-2-1-3-7(8)5-6-13/h1-4H,5H2
- InChI Key
- QXDCZSJGEUSERL-UHFFFAOYSA-N
- Formula
- C9H6F3N
- SMILES
- N#CCc1ccccc1C(F)(F)F
- Molecular Weight1
- 185.15
- Other Names
-
- Benzeneacetonitrile, 2-(trifluoromethyl)-
- o-Trifluoromethylphenylacetonitrile
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 16.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.79 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.771 | Crippen Calculated Property | |
| McVol | 120.600 | ml/mol | McGowan Calculated Property |
| Tboil | 487.87 | K | Relay (1.0) Calculated Property |
| Tfus | 298.46 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 365.00 | K | 1.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [166.21; 361.24] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.40990e+01 | |||
| Coefficient B | 8.16400e-01 | |||
| Coefficient C | -6.19960e-04 | |||
| Coefficient D | 1.78900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 166.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 205.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 238.28 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 266.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 290.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 309.94 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 326.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 340.03 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 351.46 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 361.24 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-(Trifluoromethyl)phenyl acetonitrile.
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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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