- InChI
- InChI=1S/C16H15NO2/c1-18-16-11-13(9-10-17)7-8-15(16)19-12-14-5-3-2-4-6-14/h2-8,11H,9,12H2,1H3
- InChI Key
- KSOYPRFHKIOHMY-UHFFFAOYSA-N
- Formula
- C16H15NO2
- SMILES
- COc1cc(CC#N)ccc1OCc1ccccc1
- Molecular Weight1
- 253.30
- 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° | 28.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.340 | Crippen Calculated Property | |
| McVol | 201.900 | ml/mol | McGowan Calculated Property |
| Tboil | 651.10 | K | Relay (1.0) Calculated Property |
| Tfus | 358.68 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [267.68; 615.13] | 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 | 1.71320e+01 | |||
| Coefficient B | 1.05542e+00 | |||
| Coefficient C | -5.21920e-04 | |||
| Coefficient D | 6.45000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 267.68 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 328.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 382.50 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 431.25 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 474.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 512.41 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 545.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 573.16 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 596.39 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 615.13 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Benzyloxy-3-methoxyphenylacetonitrile.
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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