- InChI
- InChI=1S/C15H21NO/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11H,2-7,12H2,1H3
- InChI Key
- GFNSBTARZPEIPN-UHFFFAOYSA-N
- Formula
- C15H21NO
- SMILES
- CCCCCCCCOc1ccc(C#N)cc1
- Molecular Weight1
- 231.33
- CAS
- 88374-55-4
- Other Names
-
- 4-n-Octyloxybenzonitrile
- 4-octyloxybenzonitrile
- Benzonitrile, 4-(octyloxy)-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- 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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -108.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.90 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.298 | Crippen Calculated Property | |
| McVol | 205.700 | ml/mol | McGowan Calculated Property |
| Tboil | 607.53 | K | Relay (1.0) Calculated Property |
| Tc | 818.20 | K | Relay (1.0) Calculated Property |
| Tfus | 298.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Pressure, Critical Volume, 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 | 445.00 ± 1.00 | K | 0.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [285.76; 666.61] | 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 | 1.21470e+01 | |||
| Coefficient B | 1.16202e+00 | |||
| Coefficient C | -6.14360e-04 | |||
| Coefficient D | 1.06800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 285.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 351.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 409.86 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 462.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 509.15 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 550.34 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 586.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 617.50 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 644.14 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 666.61 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to p-Octyloxybenzonitrile.
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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