- InChI
- InChI=1S/C21H38O2/c1-3-5-7-9-10-11-12-13-14-16-18-20-23-21(22)19-17-15-8-6-4-2/h3-15,17,19-20H2,1-2H3
- InChI Key
- GHCSOROVZMLBDG-UHFFFAOYSA-N
- Formula
- C21H38O2
- SMILES
- CCCCCCCCCCC#CCOC(=O)CCCCCCC
- Molecular Weight1
- 322.53
- 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 | 0.8988 | Relay (1.0) Calculated Property | |
| ΔfG° | 94.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -520.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 56.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.35 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.96 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.424 | Crippen Calculated Property | |
| McVol | 305.590 | ml/mol | McGowan Calculated Property |
| Pc | 1090.66 | kPa | Joback Calculated Property |
| Inp | [2271.00; 2271.00] |
|
|
| Inp | 2271.00 | NIST | |
| Inp | 2271.00 | NIST | |
| Tboil | 594.20 | K | Relay (1.0) Calculated Property |
| Tc | 795.56 | K | Relay (1.0) Calculated Property |
| Tfus | 289.31 | K | Relay (1.0) Calculated Property |
| Vc | 1.156 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [923.14; 1025.24] | J/mol×K | [765.17; 946.83] |
|
| Cp,gas | 923.14 | J/mol×K | 765.17 | Joback Calculated Property |
| Cp,gas | 942.50 | J/mol×K | 795.45 | Joback Calculated Property |
| Cp,gas | 960.89 | J/mol×K | 825.72 | Joback Calculated Property |
| Cp,gas | 978.33 | J/mol×K | 856.00 | Joback Calculated Property |
| Cp,gas | 994.85 | J/mol×K | 886.28 | Joback Calculated Property |
| Cp,gas | 1010.48 | J/mol×K | 916.55 | Joback Calculated Property |
| Cp,gas | 1025.24 | J/mol×K | 946.83 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Octanoic acid, tridec-2-ynyl ester.
Sources
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