- InChI
- InChI=1S/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2
- InChI Key
- LYFCAROXYJTUQF-UHFFFAOYSA-N
- Formula
- C9H6F3NO
- SMILES
- N#CCc1ccc(OC(F)(F)F)cc1
- Molecular Weight1
- 201.15
- CAS
- 49561-96-8
- Other Names
-
- p-Trifluoromethoxyphenyl acetonitrile
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 17.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.45 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.651 | Crippen Calculated Property | |
| McVol | 126.470 | ml/mol | McGowan Calculated Property |
| Tboil | 493.26 | K | Relay (1.0) Calculated Property |
| Tfus | 302.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [181.62; 379.74] | 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 | 1.14010e+01 | |||
| Coefficient B | 7.53200e-01 | |||
| Coefficient C | -5.08960e-04 | |||
| Coefficient D | 1.24100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 181.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 219.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 252.78 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 281.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 305.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 326.53 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 343.88 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 358.27 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 370.09 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 379.74 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Trifluoromethoxy)phenylacetonitrile.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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