- InChI
- InChI=1S/C24H28N2O4/c1-2-3-4-5-12-17-21(27)30-18-26-22(28)24(25-23(26)29,19-13-8-6-9-14-19)20-15-10-7-11-16-20/h6-11,13-16H,2-5,12,17-18H2,1H3,(H,25,29)
- InChI Key
- IDZYLIZKJFAXAS-UHFFFAOYSA-N
- Formula
- C24H28N2O4
- SMILES
-
CCCCCCCC(=O)OCN1C(=O)NC(c2cccc
c2)(c2ccccc2)C1=O - Molecular Weight1
- 408.50
- 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 | 0.9448 | Relay (1.0) Calculated Property | |
| ΔfG° | -16.72 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -537.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 131.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.23 | eV | Relay (1.0) Calculated Property |
| log10WS | [-6.52; -6.52] |
|
|
| log10WS | -6.52 | Aq. Solubility Prediction | |
| log10WS | -6.52 | Estimated Solubility | |
| logPoct/wat | 4.343 | Crippen Calculated Property | |
| McVol | 321.180 | ml/mol | McGowan Calculated Property |
| Pc | 1004.93 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 701.87 | K | Relay (1.0) Calculated Property |
| Tc | 1027.64 | K | Relay (1.0) Calculated Property |
| Tfus | 378.14 | K | Relay (1.0) Calculated Property |
| Vc | 1.158 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Octanoyloxymethylphenytoin.
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
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
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