- InChI
- InChI=1S/C21H27NO2/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,2-10,17H2,1H3
- InChI Key
- OEEANJGYVSZIIE-UHFFFAOYSA-N
- Formula
- C21H27NO2
- SMILES
-
CCCCCCCCCCC#CCOC(=O)c1ccc(C#N)
cc1 - Molecular Weight1
- 325.44
- 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° | 330.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -59.33 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 51.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.06 | kJ/mol | Joback Calculated Property |
| log10WS | -6.88 | Crippen Calculated Property | |
| logPoct/wat | 5.249 | Crippen Calculated Property | |
| McVol | 283.210 | ml/mol | McGowan Calculated Property |
| Pc | 1334.91 | kPa | Joback Calculated Property |
| Inp | [2494.00; 2494.00] |
|
|
| Inp | 2494.00 | NIST | |
| Inp | 2494.00 | NIST | |
| Tboil | 898.91 | K | Joback Calculated Property |
| Tc | 1116.94 | K | Joback Calculated Property |
| Tfus | 608.62 | K | Joback Calculated Property |
| Vc | 1.115 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [865.71; 938.64] | J/mol×K | [898.91; 1116.94] |
|
| Cp,gas | 865.71 | J/mol×K | 898.91 | Joback Calculated Property |
| Cp,gas | 880.46 | J/mol×K | 935.25 | Joback Calculated Property |
| Cp,gas | 894.11 | J/mol×K | 971.59 | Joback Calculated Property |
| Cp,gas | 906.71 | J/mol×K | 1007.93 | Joback Calculated Property |
| Cp,gas | 918.30 | J/mol×K | 1044.27 | Joback Calculated Property |
| Cp,gas | 928.93 | J/mol×K | 1080.61 | Joback Calculated Property |
| Cp,gas | 938.64 | J/mol×K | 1116.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, tridec-2-ynyl ester.
Sources
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