- InChI
- InChI=1S/C12H15NO/c1-2-3-10-14-12-6-4-11(5-7-12)8-9-13/h4-7H,2-3,8,10H2,1H3
- InChI Key
- SKTHXBXIQFAXPC-UHFFFAOYSA-N
- Formula
- C12H15NO
- SMILES
- CCCCOc1ccc(CC#N)cc1
- Molecular Weight1
- 189.26
- 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° | 23.18 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.932 | Crippen Calculated Property | |
| McVol | 163.430 | ml/mol | McGowan Calculated Property |
| Tboil | 580.66 | K | Relay (1.0) Calculated Property |
| Tfus | 292.20 | 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 | [222.12; 511.83] | 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 | 1.48740e+01 | |||
| Coefficient B | 8.77020e-01 | |||
| Coefficient C | -4.51160e-04 | |||
| Coefficient D | 7.11000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 222.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 271.83 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 316.63 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 356.75 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 392.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 423.86 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 451.30 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 474.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 495.06 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 511.83 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butoxyphenylacetonitrile.
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
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