- InChI
- InChI=1S/C14H18O3/c1-4-5-7-12(10-11(2)3)17-14(15)13-8-6-9-16-13/h6,8-9,11-12H,4,10H2,1-3H3
- InChI Key
- PDHVXJXOYIMFBK-UHFFFAOYSA-N
- Formula
- C14H18O3
- SMILES
- CCC#CC(CC(C)C)OC(=O)c1ccco1
- Molecular Weight1
- 234.29
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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 | 0.5412 | Relay (1.0) Calculated Property | |
| ΔfG° | -82.93 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -291.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 75.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.86 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.96 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.264 | Crippen Calculated Property | |
| McVol | 193.370 | ml/mol | McGowan Calculated Property |
| Pc | 1969.89 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1586.00; 1586.00] |
|
|
| Inp | 1586.00 | NIST | |
| Inp | 1586.00 | NIST | |
| Tboil | 536.26 | K | Relay (1.0) Calculated Property |
| Tc | 737.26 | K | Relay (1.0) Calculated Property |
| Tfus | 257.41 | K | Relay (1.0) Calculated Property |
| Vc | 0.698 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-Furoic acid, 2-methyloct-5-yn-4-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
- McGowan Method
- NIST Webbook
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