- InChI
- InChI=1S/C11H13NO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3
- InChI Key
- RRGQINKVTNAIBB-UHFFFAOYSA-N
- Formula
- C11H13NO
- SMILES
- CCCCOc1ccc(C#N)cc1
- Molecular Weight1
- 175.23
- Other Names
-
- 4-(n-Butoxy)benzonitrile
- Benzonitrile, 4-butoxy-
- 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).
- 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 | -23.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.59 | kJ/mol | Joback Calculated Property |
| IE | 8.93 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.737 | Crippen Calculated Property | |
| McVol | 149.340 | ml/mol | McGowan Calculated Property |
| Tboil | 555.29 | K | Relay (1.0) Calculated Property |
| Tc | 760.86 | K | Relay (1.0) Calculated Property |
| Tfus | 285.55 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of vaporization 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 | [357.61; 424.10] | J/mol×K | [607.24; 824.82] | 
|
| Cp,gas | 357.61 | J/mol×K | 607.24 | Joback Calculated Property |
| Cp,gas | 370.49 | J/mol×K | 643.50 | Joback Calculated Property |
| Cp,gas | 382.63 | J/mol×K | 679.77 | Joback Calculated Property |
| Cp,gas | 394.05 | J/mol×K | 716.03 | Joback Calculated Property |
| Cp,gas | 404.75 | J/mol×K | 752.29 | Joback Calculated Property |
| Cp,gas | 414.76 | J/mol×K | 788.56 | Joback Calculated Property |
| Cp,gas | 424.10 | J/mol×K | 824.82 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 398.50 ± 0.50 | K | 0.01 | NIST |
Similar Compounds
Find more compounds similar to p-Butoxybenzonitrile.
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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