- InChI
- InChI=1S/C21H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-9,12,15,18-20H2,1-2H3
- InChI Key
- KMJIYNMTPBHYPF-UHFFFAOYSA-N
- Formula
- C21H30O2
- SMILES
- CCCCCCCCC#CCC#CCC#CCCCC(=O)OC
- Molecular Weight1
- 314.46
- 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° | 500.42 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 95.33 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 62.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.95 | kJ/mol | Joback Calculated Property |
| log10WS | -6.86 | Crippen Calculated Property | |
| logPoct/wat | 4.871 | Crippen Calculated Property | |
| McVol | 288.390 | ml/mol | McGowan Calculated Property |
| Pc | 1363.65 | kPa | Joback Calculated Property |
| Inp | 2465.10 | NIST | |
| Tboil | 783.17 | K | Joback Calculated Property |
| Tc | 990.12 | K | Joback Calculated Property |
| Tfus | 716.89 | K | Joback Calculated Property |
| Vc | 1.121 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [828.08; 923.21] | J/mol×K | [783.17; 990.12] | 
|
| Cp,gas | 828.08 | J/mol×K | 783.17 | Joback Calculated Property |
| Cp,gas | 846.45 | J/mol×K | 817.66 | Joback Calculated Property |
| Cp,gas | 863.78 | J/mol×K | 852.15 | Joback Calculated Property |
| Cp,gas | 880.09 | J/mol×K | 886.65 | Joback Calculated Property |
| Cp,gas | 895.42 | J/mol×K | 921.14 | Joback Calculated Property |
| Cp,gas | 909.78 | J/mol×K | 955.63 | Joback Calculated Property |
| Cp,gas | 923.21 | J/mol×K | 990.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5,8,11-Eicosatriynoic acid, methyl ester.
Sources
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