- InChI
- InChI=1S/C11H12N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,11,14-15H,5-6H2
- InChI Key
- AKRGPMZFCFDFQW-UHFFFAOYSA-N
- Formula
- C11H12N2O2
- SMILES
- OC1CCN2C1=Nc1ccccc1C2O
- Molecular Weight1
- 204.23
- 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 | 0.6924 | Relay (1.0) Calculated Property | |
| ΔfG° | 58.74 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -127.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 117.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.88 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.07 | Aq. Solubility Prediction | |
| logPoct/wat | 0.788 | Crippen Calculated Property | |
| McVol | 147.770 | ml/mol | McGowan Calculated Property |
| Pc | 3668.31 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 593.21 | K | Relay (1.0) Calculated Property |
| Tc | 953.09 | K | Relay (1.0) Calculated Property |
| Tfus | 428.48 | K | Relay (1.0) Calculated Property |
| Vc | 0.553 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to vasicinone.
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
- McGowan Method
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