- InChI
- InChI=1S/C16H24O6/c1-10(17)6-5-7-12-11(2)15(16(19)21-4)13(22-12)8-9-14(18)20-3/h10,17H,5-9H2,1-4H3
- InChI Key
- DXNPICWTUYIJFL-UHFFFAOYSA-N
- Formula
- C16H24O6
- SMILES
-
COC(=O)CCc1oc(CCCC(C)O)c(C)c1C
(=O)OC - Molecular Weight1
- 312.36
- 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 | 1.0087 | Relay (1.0) Calculated Property | |
| ΔfG° | -527.57 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1085.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 110.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.41 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.184 | Crippen Calculated Property | |
| McVol | 243.460 | ml/mol | McGowan Calculated Property |
| Pc | 1462.34 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2119.00 | NIST | |
| Tboil | 622.14 | K | Relay (1.0) Calculated Property |
| Tc | 834.37 | K | Relay (1.0) Calculated Property |
| Tfus | 345.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.921 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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