- InChI
- InChI=1S/C20H20N2O4/c1-2-9-17(23)26-14-22-18(24)20(21-19(22)25,15-10-5-3-6-11-15)16-12-7-4-8-13-16/h3-8,10-13H,2,9,14H2,1H3,(H,21,25)
- InChI Key
- UPQWMVAELITTGQ-UHFFFAOYSA-N
- Formula
- C20H20N2O4
- SMILES
-
CCCC(=O)OCN1C(=O)NC(c2ccccc2)(
c2ccccc2)C1=O - Molecular Weight1
- 352.39
- Other Names
-
- [2,5-dioxo-4,4-di(phenyl)imidazolidin-1-yl]methyl butanoate
- 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 | 0.7734 | Relay (1.0) Calculated Property | |
| ΔfG° | -57.63 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -446.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 119.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.23 | eV | Relay (1.0) Calculated Property |
| log10WS | [-5.07; -4.83] |
|
|
| log10WS | -4.83 | Aq. Solubility Prediction | |
| log10WS | -5.07 | Estimated Solubility | |
| logPoct/wat | 2.783 | Crippen Calculated Property | |
| McVol | 264.820 | ml/mol | McGowan Calculated Property |
| Pc | 1461.19 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 671.44 | K | Relay (1.0) Calculated Property |
| Tc | 1001.42 | K | Relay (1.0) Calculated Property |
| Tfus | 404.25 | K | Aq. Solubility Prediction |
| Vc | 0.945 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Butanoyloxymethylphenytoin.
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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