- InChI
- InChI=1S/C18H17NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4H2,1H3
- InChI Key
- XQRFASOUJIKXRE-UHFFFAOYSA-N
- Formula
- C18H17NO2
- SMILES
-
CCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)
cc1 - Molecular Weight1
- 279.33
- CAS
- 38690-77-6
- Other Names
-
- p-Cyanophenyl p-butylbenzoate
- 4-Cyanophenyl 4-butylbenzoate
- 4-Butylbenzoic acid, 4-cyanophenyl ester
- 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).
- 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).
- Inp : Non-polar retention indices.
- 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° | 205.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -44.65 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.17 | kJ/mol | Joback Calculated Property |
| log10WS | -5.55 | Crippen Calculated Property | |
| logPoct/wat | 4.120 | Crippen Calculated Property | |
| McVol | 225.780 | ml/mol | McGowan Calculated Property |
| Pc | 1901.92 | kPa | Joback Calculated Property |
| Inp | 2385.00 | NIST | |
| Tboil | 852.93 | K | Joback Calculated Property |
| Tc | 1089.64 | K | Joback Calculated Property |
| Tfus | 507.65 | K | Joback Calculated Property |
| Vc | 0.877 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [646.65; 707.57] | J/mol×K | [852.93; 1089.64] | 
|
| Cp,gas | 646.65 | J/mol×K | 852.93 | Joback Calculated Property |
| Cp,gas | 659.47 | J/mol×K | 892.38 | Joback Calculated Property |
| Cp,gas | 671.16 | J/mol×K | 931.83 | Joback Calculated Property |
| Cp,gas | 681.77 | J/mol×K | 971.28 | Joback Calculated Property |
| Cp,gas | 691.34 | J/mol×K | 1010.73 | Joback Calculated Property |
| Cp,gas | 699.92 | J/mol×K | 1050.18 | Joback Calculated Property |
| Cp,gas | 707.57 | J/mol×K | 1089.64 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-butyl-, 4-cyanophenyl ester.
Sources
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