- InChI
- InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3
- InChI Key
- POZRVZJJTULAOH-UHFFFAOYSA-N
- Formula
- C22H27NO2
- SMILES
-
C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4
(C)C3CCC21C - Molecular Weight1
- 337.46
- Other Names
-
- danazol
- 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 | 0.5955 | Relay (... Calculated Property | |
| ΔfG° | 346.63 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 85.72 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 135.09 | kJ/mol | Relay (... Calculated Property |
| IE | 8.84 | eV | Relay (... Calculated Property |
| log10WS | [-5.51; -5.51] |
|
|
| log10WS | -5.51 | Aq. Sol... | |
| log10WS | -5.51 | Estimat... | |
| log10WS | -5.51 | Rytting... | |
| logPoct/wat | 4.221 | Crippen Calculated Property | |
| McVol | 266.760 | ml/mol | McGowan Calculated Property |
| Pc | 1631.99 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 684.51 | K | Relay (... Calculated Property |
| Tc | 997.78 | K | Relay (... Calculated Property |
| Tfus | 498.75 | K | Aq. Sol... |
| Vc | 0.984 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to MLS003115428.
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
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
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