- InChI
- InChI=1S/C21H34N2O3/c1-20-10-9-14(24)11-13(20)5-6-15-16-7-8-18(23-26-4)21(16,2)12-17(19(15)20)22-25-3/h13-16,19,24H,5-12H2,1-4H3/b22-17+,23-18+/t13-,14-,15?,16?,19?,20+,21+/m0/s1
- InChI Key
- HHVWPZIVZHPIGJ-TVTLFOCSSA-N
- Formula
- C21H34N2O3
- SMILES
-
CON=C1CC2(C)C(=NOC)CCC2C2CCC3C
C(O)CCC3(C)C12 - Molecular Weight1
- 362.51
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.7525 | Relay (1.0) Calculated Property | |
| ΔfG° | 174.29 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -333.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 127.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.005 | Crippen Calculated Property | |
| McVol | 292.280 | ml/mol | McGowan Calculated Property |
| Pc | 1279.16 | kPa | Joback Calculated Property |
| Inp | [2543.00; 2543.00] |
|
|
| Inp | 2543.00 | NIST | |
| Inp | 2543.00 | NIST | |
| Tboil | 666.36 | K | Relay (1.0) Calculated Property |
| Tc | 950.86 | K | Relay (1.0) Calculated Property |
| Tfus | 408.36 | K | Relay (1.0) Calculated Property |
| Vc | 1.040 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 5«beta»-Androstan-3«alpha»-ol-11,17-dione, MO.
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
- Joback Method
- McGowan Method
- NIST Webbook
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