- InChI
- InChI=1S/C20H31NO5/c1-5-6-7-8-13-25-19(22)17-10-9-11-18(21-17)20(23)26-16(3)15(2)12-14-24-4/h9-11,15-16H,5-8,12-14H2,1-4H3
- InChI Key
- LLIDIZFNXQLIBO-UHFFFAOYSA-N
- Formula
- C20H31NO5
- SMILES
-
CCCCCCOC(=O)c1cccc(C(=O)OC(C)C
(C)CCOC)n1 - Molecular Weight1
- 365.46
- 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 | 0.9898 | Relay (1.0) Calculated Property | |
| ΔfG° | -328.08 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -940.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 94.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.69 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.037 | Crippen Calculated Property | |
| McVol | 299.630 | ml/mol | McGowan Calculated Property |
| Pc | 1299.94 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2519.00; 2519.00] |
|
|
| Inp | 2519.00 | NIST | |
| Inp | 2519.00 | NIST | |
| Tboil | 657.68 | K | Relay (1.0) Calculated Property |
| Tc | 852.14 | K | Relay (1.0) Calculated Property |
| Tfus | 281.90 | K | Relay (1.0) Calculated Property |
| Vc | 1.095 | 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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