- InChI
- InChI=1S/C13H18O4/c1-16-13(15)9-5-3-2-4-7-11(14)12-8-6-10-17-12/h6,8,10H,2-5,7,9H2,1H3
- InChI Key
- YEJWQYJOGFNXRR-UHFFFAOYSA-N
- Formula
- C13H18O4
- SMILES
- COC(=O)CCCCCCC(=O)c1ccco1
- Molecular Weight1
- 238.28
- CAS
- 38199-47-2
- Other Names
-
- Octanoic acid, 8-oxo-8-(2-furyl), ethyl ester
- 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 | 0.7460 | Relay (1.0) Calculated Property | |
| ΔfG° | -295.32 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -655.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 86.75 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.18 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.976 | Crippen Calculated Property | |
| McVol | 189.450 | ml/mol | McGowan Calculated Property |
| Pc | 2070.97 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1920.00 | NIST | |
| Tboil | 581.48 | K | Relay (1.0) Calculated Property |
| Tc | 767.17 | K | Relay (1.0) Calculated Property |
| Tfus | 317.42 | K | Relay (1.0) Calculated Property |
| Vc | 0.731 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 7-(2-furoyl)heptanoate.
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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