- 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 | 251.18 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [294.25; 344.86] | J/mol×K | [556.26; 762.72] | 
|
| Cp,gas | 294.25 | J/mol×K | 556.26 | Joback Calculated Property |
| Cp,gas | 304.30 | J/mol×K | 590.67 | Joback Calculated Property |
| Cp,gas | 313.66 | J/mol×K | 625.08 | Joback Calculated Property |
| Cp,gas | 322.36 | J/mol×K | 659.49 | Joback Calculated Property |
| Cp,gas | 330.45 | J/mol×K | 693.90 | Joback Calculated Property |
| Cp,gas | 337.94 | J/mol×K | 728.31 | Joback Calculated Property |
| Cp,gas | 344.86 | J/mol×K | 762.72 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-(Trifluoromethoxy)phenylacetonitrile.
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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