- InChI
- InChI=1S/C22H24N2O4/c1-2-3-6-15-19(25)28-16-24-20(26)22(23-21(24)27,17-11-7-4-8-12-17)18-13-9-5-10-14-18/h4-5,7-14H,2-3,6,15-16H2,1H3,(H,23,27)
- InChI Key
- OLWXRKNZPGNRLT-UHFFFAOYSA-N
- Formula
- C22H24N2O4
- SMILES
-
CCCCCC(=O)OCN1C(=O)NC(c2ccccc2
)(c2ccccc2)C1=O - Molecular Weight1
- 380.44
- 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).
- 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 | 0.8595 | Relay (1.0) Calculated Property | |
| ΔfG° | -35.09 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -493.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 124.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.21 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.89 | Estimated Solubility | |
| logPoct/wat | 3.563 | Crippen Calculated Property | |
| McVol | 293.000 | ml/mol | McGowan Calculated Property |
| Pc | 1219.49 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 687.11 | K | Relay (1.0) Calculated Property |
| Tc | 1014.87 | K | Relay (1.0) Calculated Property |
| Tfus | 380.16 | K | Relay (1.0) Calculated Property |
| Vc | 1.049 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexanoyloxymethylphenyltoin.
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
- Estimated Solubility Method
- McGowan Method
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