- InChI
- InChI=1S/C14H16O3/c1-4-7-12(5-2)17-14(15)11-8-6-9-13(10-11)16-3/h6,8-10,12H,5H2,1-3H3
- InChI Key
- BRKFXYDZNLLXEI-UHFFFAOYSA-N
- Formula
- C14H16O3
- SMILES
- CC#CC(CC)OC(=O)c1cccc(OC)c1
- Molecular Weight1
- 232.28
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -252.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.654 | Crippen Calculated Property | |
| McVol | 189.070 | ml/mol | McGowan Calculated Property |
| Inp | [1793.40; 1793.40] |
|
|
| Inp | 1793.40 | NIST | |
| Inp | 1793.40 | NIST | |
| Tboil | 571.33 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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 | [478.71; 557.89] | J/mol×K | [658.65; 884.05] |
|
| Cp,gas | 478.71 | J/mol×K | 658.65 | Joback Calculated Property |
| Cp,gas | 494.28 | J/mol×K | 696.22 | Joback Calculated Property |
| Cp,gas | 508.90 | J/mol×K | 733.78 | Joback Calculated Property |
| Cp,gas | 522.56 | J/mol×K | 771.35 | Joback Calculated Property |
| Cp,gas | 535.28 | J/mol×K | 808.92 | Joback Calculated Property |
| Cp,gas | 547.05 | J/mol×K | 846.48 | Joback Calculated Property |
| Cp,gas | 557.89 | J/mol×K | 884.05 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to m-Anisic acid, hex-4-yn-3-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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