- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 57.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.86 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 6.200 | Crippen Calculated Property | |
| McVol | 301.290 | ml/mol | McGowan Calculated Property |
| Inp | [2313.00; 2313.00] |
|
|
| Inp | 2313.00 | NIST | |
| Inp | 2313.00 | NIST | |
| Tboil | 594.09 | K | Relay (1.0) Calculated Property |
| Tc | 797.87 | K | Relay (1.0) Calculated Property |
| Tfus | 257.75 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [890.63; 990.66] | J/mol×K | [751.46; 934.29] |
|
| Cp,gas | 890.63 | J/mol×K | 751.46 | Joback Calculated Property |
| Cp,gas | 909.64 | J/mol×K | 781.93 | Joback Calculated Property |
| Cp,gas | 927.66 | J/mol×K | 812.40 | Joback Calculated Property |
| Cp,gas | 944.74 | J/mol×K | 842.88 | Joback Calculated Property |
| Cp,gas | 960.91 | J/mol×K | 873.35 | Joback Calculated Property |
| Cp,gas | 976.20 | J/mol×K | 903.82 | Joback Calculated Property |
| Cp,gas | 990.66 | J/mol×K | 934.29 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Oct-3-enoic acid, tridec-2-yn-1-yl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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