- InChI
- InChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28-25(27)24-19-17-23(22-26)18-20-24/h17-20H,2-16,21H2,1H3
- InChI Key
- RWCIOCJHQNQQIT-UHFFFAOYSA-N
- Formula
- C25H39NO2
- SMILES
-
CCCCCCCCCCCCCCCCCOC(=O)c1ccc(C
#N)cc1 - Molecular Weight1
- 385.58
- ω : Acentric Factor.
- 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).
- 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 |
|---|---|---|---|
| ω | 1.1514 | Relay (1.0) Calculated Property | |
| ΔfG° | 161.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -493.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 58.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 129.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.586 | Crippen Calculated Property | |
| McVol | 348.170 | ml/mol | McGowan Calculated Property |
| Pc | 928.94 | kPa | Joback Calculated Property |
| Inp | 2750.40 | NIST | |
| Tboil | 684.23 | K | Relay (1.0) Calculated Property |
| Tc | 904.89 | K | Relay (1.0) Calculated Property |
| Tfus | 334.25 | K | Relay (1.0) Calculated Property |
| Vc | 1.320 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1162.92; 1245.13] | J/mol×K | [981.43; 1201.55] | 
|
| Cp,gas | 1162.92 | J/mol×K | 981.43 | Joback Calculated Property |
| Cp,gas | 1179.62 | J/mol×K | 1018.12 | Joback Calculated Property |
| Cp,gas | 1195.04 | J/mol×K | 1054.80 | Joback Calculated Property |
| Cp,gas | 1209.23 | J/mol×K | 1091.49 | Joback Calculated Property |
| Cp,gas | 1222.27 | J/mol×K | 1128.17 | Joback Calculated Property |
| Cp,gas | 1234.21 | J/mol×K | 1164.86 | Joback Calculated Property |
| Cp,gas | 1245.13 | J/mol×K | 1201.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, heptadecyl ester.
Sources
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