- InChI
- InChI=1S/C21H36O2/c1-3-5-7-9-10-11-12-13-14-16-18-20-23-21(22)19-17-15-8-6-4-2/h15,17H,3-14,19-20H2,1-2H3/b17-15+
- InChI Key
- GBPNNTPKVDQNPK-BMRADRMJSA-N
- Formula
- C21H36O2
- SMILES
- CCCCC=CCC(=O)OCC#CCCCCCCCCCC
- Molecular Weight1
- 320.51
- 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° | 175.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -332.05 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 56.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.61 | kJ/mol | Joback Calculated Property |
| log10WS | -7.12 | Crippen Calculated Property | |
| logPoct/wat | 6.200 | Crippen Calculated Property | |
| McVol | 301.290 | ml/mol | McGowan Calculated Property |
| Pc | 1129.10 | kPa | Joback Calculated Property |
| Inp | [2313.00; 2313.00] |
|
|
| Inp | 2313.00 | NIST | |
| Inp | 2313.00 | NIST | |
| Tboil | 769.33 | K | Joback Calculated Property |
| Tc | 954.79 | K | Joback Calculated Property |
| Tfus | 499.61 | K | Joback Calculated Property |
| Vc | 1.177 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [899.05; 998.76] | J/mol×K | [769.33; 954.79] |
|
| Cp,gas | 899.05 | J/mol×K | 769.33 | Joback Calculated Property |
| Cp,gas | 917.93 | J/mol×K | 800.24 | Joback Calculated Property |
| Cp,gas | 935.85 | J/mol×K | 831.15 | Joback Calculated Property |
| Cp,gas | 952.86 | J/mol×K | 862.06 | Joback Calculated Property |
| Cp,gas | 968.99 | J/mol×K | 892.97 | Joback Calculated Property |
| Cp,gas | 984.28 | J/mol×K | 923.88 | Joback Calculated Property |
| Cp,gas | 998.76 | J/mol×K | 954.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Oct-3-enoic acid, tridec-2-yn-1-yl ester.
Sources
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