- InChI
- InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15-,16+,17-,18+,19+,20-,21+/m1/s1
- InChI Key
- XHCCPSKYYJBSAA-SZINYCQKSA-N
- Formula
- C21H32O3
- SMILES
-
CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C
)C3C(O)CC12C - Molecular Weight1
- 332.48
- CAS
- 565-96-8
- Other Names
-
- 5«alpha»-Pregnane-3,20-dione, 11«alpha»-hydroxy-
- 11«alpha»-Hydroxyallopregnane-3,20-dione
- 11«alpha»-Hydroxy-5«alpha»-pregnane-3,20-dione
- 11Alpha-hydroxy-5alpha-pregnane-3,20-dione
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | -121.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -669.76 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.99 | kJ/mol | Joback Calculated Property |
| log10WS | -4.44 | Crippen Calculated Property | |
| logPoct/wat | 3.774 | Crippen Calculated Property | |
| McVol | 272.320 | ml/mol | McGowan Calculated Property |
| Pc | 1678.28 | kPa | Joback Calculated Property |
| Tboil | 923.86 | K | Joback Calculated Property |
| Tc | 1158.10 | K | Joback Calculated Property |
| Tfus | 590.40 | K | Joback Calculated Property |
| Vc | 1.024 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1027.31; 1195.17] | J/mol×K | [923.86; 1158.10] | 
|
| Cp,gas | 1027.31 | J/mol×K | 923.86 | Joback Calculated Property |
| Cp,gas | 1053.52 | J/mol×K | 962.90 | Joback Calculated Property |
| Cp,gas | 1080.03 | J/mol×K | 1001.94 | Joback Calculated Property |
| Cp,gas | 1107.14 | J/mol×K | 1040.98 | Joback Calculated Property |
| Cp,gas | 1135.16 | J/mol×K | 1080.02 | Joback Calculated Property |
| Cp,gas | 1164.40 | J/mol×K | 1119.06 | Joback Calculated Property |
| Cp,gas | 1195.17 | J/mol×K | 1158.10 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pregnane-3,20-dione, 11-hydroxy-, (5«alpha»,11«alpha»)-.
Sources
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