- InChI
- InChI=1S/C21H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-24-21(23)20-15-13-19(18-22)14-16-20/h13-16H,2-12,17H2,1H3
- InChI Key
- DHAAEECFAMJFPO-UHFFFAOYSA-N
- Formula
- C21H31NO2
- SMILES
-
CCCCCCCCCCCCCOC(=O)c1ccc(C#N)c
c1 - Molecular Weight1
- 329.48
- 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° | 127.98 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -331.63 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 48.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.91 | kJ/mol | Joback Calculated Property |
| log10WS | -7.09 | Crippen Calculated Property | |
| logPoct/wat | 6.026 | Crippen Calculated Property | |
| McVol | 291.810 | ml/mol | McGowan Calculated Property |
| Pc | 1191.52 | kPa | Joback Calculated Property |
| Inp | 2540.00 | NIST | |
| Tboil | 889.91 | K | Joback Calculated Property |
| Tc | 1097.22 | K | Joback Calculated Property |
| Tfus | 502.52 | K | Joback Calculated Property |
| Vc | 1.153 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [919.48; 997.12] | J/mol×K | [889.91; 1097.22] | 
|
| Cp,gas | 919.48 | J/mol×K | 889.91 | Joback Calculated Property |
| Cp,gas | 934.98 | J/mol×K | 924.46 | Joback Calculated Property |
| Cp,gas | 949.41 | J/mol×K | 959.01 | Joback Calculated Property |
| Cp,gas | 962.79 | J/mol×K | 993.56 | Joback Calculated Property |
| Cp,gas | 975.18 | J/mol×K | 1028.12 | Joback Calculated Property |
| Cp,gas | 986.61 | J/mol×K | 1062.67 | Joback Calculated Property |
| Cp,gas | 997.12 | J/mol×K | 1097.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, tridecyl ester.
Sources
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