- InChI
- InChI=1S/C17H22O3/c1-5-6-9-14(12-13(2)3)20-17(18)15-10-7-8-11-16(15)19-4/h7-8,10-11,13-14H,5,12H2,1-4H3
- InChI Key
- DKGCROILSHCXBK-UHFFFAOYSA-N
- Formula
- C17H22O3
- SMILES
- CCC#CC(CC(C)C)OC(=O)c1ccccc1OC
- Molecular Weight1
- 274.35
- 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° | 54.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -284.43 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 69.32 | kJ/mol | Joback Calculated Property |
| log10WS | -4.85 | Crippen Calculated Property | |
| logPoct/wat | 3.680 | Crippen Calculated Property | |
| McVol | 231.340 | ml/mol | McGowan Calculated Property |
| Pc | 1843.58 | kPa | Joback Calculated Property |
| Inp | [1944.40; 1944.40] |
|
|
| Inp | 1944.40 | NIST | |
| Inp | 1944.40 | NIST | |
| Tboil | 726.85 | K | Joback Calculated Property |
| Tc | 945.11 | K | Joback Calculated Property |
| Tfus | 490.78 | K | Joback Calculated Property |
| Vc | 0.872 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [638.93; 725.13] | J/mol×K | [726.85; 945.11] |
|
| Cp,gas | 638.93 | J/mol×K | 726.85 | Joback Calculated Property |
| Cp,gas | 656.04 | J/mol×K | 763.23 | Joback Calculated Property |
| Cp,gas | 672.03 | J/mol×K | 799.60 | Joback Calculated Property |
| Cp,gas | 686.92 | J/mol×K | 835.98 | Joback Calculated Property |
| Cp,gas | 700.73 | J/mol×K | 872.36 | Joback Calculated Property |
| Cp,gas | 713.46 | J/mol×K | 908.73 | Joback Calculated Property |
| Cp,gas | 725.13 | J/mol×K | 945.11 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to o-Anisic acid, 2-methyloct-5-yn-4-yl ester.
Sources
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