- InChI
- InChI=1S/C22H24N4O3/c1-16(27)29-13-12-25-14-23-21-20(25)22(28)24-15-26(21)19(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14,19,22,24,28H,12-13,15H2,1H3
- InChI Key
- IBPKENMWIWUBAJ-UHFFFAOYSA-N
- Formula
- C22H24N4O3
- SMILES
-
CC(=O)OCCn1cnc2c1C(O)NCN2C(c1c
cccc1)c1ccccc1 - Molecular Weight1
- 392.45
- 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 | 0.9259 | Relay (1.0) Calculated Property | |
| ΔfG° | 270.34 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -166.52 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 156.20 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.594 | Crippen Calculated Property | |
| McVol | 296.230 | ml/mol | McGowan Calculated Property |
| Pc | 1701.28 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 747.08 | K | Relay (1.0) Calculated Property |
| Tc | 1121.03 | K | Relay (1.0) Calculated Property |
| Tfus | 460.33 | K | Relay (1.0) Calculated Property |
| Vc | 1.063 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Hypoxanthine-7-ethanol, 2,3-dihydro-3-(diphenylmethyl)-, acetate.
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
- Crippen Method
- McGowan Method
- NIST Webbook
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