- InChI
- InChI=1S/C23H26N2O4/c1-2-3-4-11-16-20(26)29-17-25-21(27)23(24-22(25)28,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,2-4,11,16-17H2,1H3,(H,24,28)
- InChI Key
- FFGKFDRZZAJYCH-UHFFFAOYSA-N
- Formula
- C23H26N2O4
- SMILES
-
CCCCCCC(=O)OCN1C(=O)NC(c2ccccc
2)(c2ccccc2)C1=O - Molecular Weight1
- 394.47
- 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 | 0.9026 | Relay (1.0) Calculated Property | |
| ΔfG° | -25.49 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -514.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 127.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.22 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.30 | Estimated Solubility | |
| logPoct/wat | 3.953 | Crippen Calculated Property | |
| McVol | 307.090 | ml/mol | McGowan Calculated Property |
| Pc | 1110.92 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 694.90 | K | Relay (1.0) Calculated Property |
| Tc | 1021.46 | K | Relay (1.0) Calculated Property |
| Tfus | 378.50 | K | Relay (1.0) Calculated Property |
| Vc | 1.103 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-Heptanoyloxymethylphenytoin.
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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