- InChI
- InChI=1S/C13H20O2/c1-4-7-8-9-11-13(14)15-12(6-3)10-5-2/h9,11-12H,4,6-8H2,1-3H3/b11-9+
- InChI Key
- KSIGYFRZAHVJIL-PKNBQFBNSA-N
- Formula
- C13H20O2
- SMILES
- CC#CC(CC)OC(=O)C=CCCCC
- Molecular Weight1
- 208.30
- 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° | 105.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -172.21 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.41 | kJ/mol | Joback Calculated Property |
| log10WS | -3.89 | Crippen Calculated Property | |
| logPoct/wat | 3.078 | Crippen Calculated Property | |
| McVol | 188.570 | ml/mol | McGowan Calculated Property |
| Pc | 2066.12 | kPa | Joback Calculated Property |
| Inp | [1800.00; 1800.00] |
|
|
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Tboil | 585.85 | K | Joback Calculated Property |
| Tc | 783.93 | K | Joback Calculated Property |
| Tfus | 394.45 | K | Joback Calculated Property |
| Vc | 0.724 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [458.34; 541.91] | J/mol×K | [585.85; 783.93] |
|
| Cp,gas | 458.34 | J/mol×K | 585.85 | Joback Calculated Property |
| Cp,gas | 474.11 | J/mol×K | 618.86 | Joback Calculated Property |
| Cp,gas | 489.12 | J/mol×K | 651.88 | Joback Calculated Property |
| Cp,gas | 503.38 | J/mol×K | 684.89 | Joback Calculated Property |
| Cp,gas | 516.92 | J/mol×K | 717.91 | Joback Calculated Property |
| Cp,gas | 529.75 | J/mol×K | 750.92 | Joback Calculated Property |
| Cp,gas | 541.91 | J/mol×K | 783.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Heptenoic acid, hex-4-yn-3-yl ester.
Sources
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