- InChI
- InChI=1S/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3
- InChI Key
- KGZNJCXNPLUEQS-UHFFFAOYSA-N
- Formula
- C11H13N
- SMILES
- CCCCc1ccc(C#N)cc1
- Molecular Weight1
- 159.23
- CAS
- 20651-73-4
- Other Names
-
- 1-Butyl-4-cyanobenzene
- Benzonitrile,4-butyl-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | 277.70 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 119.57 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 19.40 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.50 | kJ/mol | Joback Calculated Property |
| IE | 10.10 ± 0.10 | eV | NIST |
| log10WS | -3.46 | Crippen Calculated Property | |
| logPoct/wat | 2.901 | Crippen Calculated Property | |
| McVol | 143.470 | ml/mol | McGowan Calculated Property |
| Pc | 2543.05 | kPa | Joback Calculated Property |
| Tboil | 584.82 | K | Joback Calculated Property |
| Tc | 805.11 | K | Joback Calculated Property |
| Tfus | 317.66 | K | Joback Calculated Property |
| Vc | 0.570 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [333.73; 401.14] | J/mol×K | [584.82; 805.11] | 
|
| Cp,gas | 333.73 | J/mol×K | 584.82 | Joback Calculated Property |
| Cp,gas | 346.84 | J/mol×K | 621.53 | Joback Calculated Property |
| Cp,gas | 359.15 | J/mol×K | 658.25 | Joback Calculated Property |
| Cp,gas | 370.71 | J/mol×K | 694.96 | Joback Calculated Property |
| Cp,gas | 381.54 | J/mol×K | 731.68 | Joback Calculated Property |
| Cp,gas | 391.67 | J/mol×K | 768.39 | Joback Calculated Property |
| Cp,gas | 401.14 | J/mol×K | 805.11 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [397.07; 586.93] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.34482e+01 | |||
| Coefficient B | -4.04701e+03 | |||
| Coefficient C | -8.95550e+01 | |||
| Temperature range, min. | 397.07 | |||
| Temperature range, max. | 586.93 | |||
| Pvap | 1.33 | kPa | 397.07 | Calculated Property |
| Pvap | 3.10 | kPa | 418.17 | Calculated Property |
| Pvap | 6.52 | kPa | 439.26 | Calculated Property |
| Pvap | 12.60 | kPa | 460.36 | Calculated Property |
| Pvap | 22.68 | kPa | 481.45 | Calculated Property |
| Pvap | 38.43 | kPa | 502.55 | Calculated Property |
| Pvap | 61.88 | kPa | 523.64 | Calculated Property |
| Pvap | 95.32 | kPa | 544.74 | Calculated Property |
| Pvap | 141.32 | kPa | 565.83 | Calculated Property |
| Pvap | 202.64 | kPa | 586.93 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzonitrile.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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