- InChI
- InChI=1S/C21H22N2O4/c1-2-3-14-18(24)27-15-23-19(25)21(22-20(23)26,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3,(H,22,26)
- InChI Key
- XCEYNQCFXXAOBL-UHFFFAOYSA-N
- Formula
- C21H22N2O4
- SMILES
-
CCCCC(=O)OCN1C(=O)NC(c2ccccc2)
(c2ccccc2)C1=O - Molecular Weight1
- 366.42
- Other Names
-
- [2,5-dioxo-4,4-di(phenyl)imidazolidin-1-yl]methyl pentanoate
- 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 | 0.8166 | Relay (1.0) Calculated Property | |
| ΔfG° | -46.19 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -470.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 120.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.20 | eV | Relay (1.0) Calculated Property |
| log10WS | [-4.95; -4.68] |
|
|
| log10WS | -4.95 | Aq. Solubility Prediction | |
| log10WS | -4.68 | Estimated Solubility | |
| logPoct/wat | 3.173 | Crippen Calculated Property | |
| McVol | 278.910 | ml/mol | McGowan Calculated Property |
| Pc | 1339.21 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 679.47 | K | Relay (1.0) Calculated Property |
| Tc | 1007.14 | K | Relay (1.0) Calculated Property |
| Tfus | 381.45 | K | Relay (1.0) Calculated Property |
| Vc | 0.996 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Pentanoyloxymethylphenytoin.
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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