- InChI
- InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14+,16+,17-,18+,19+,20+,21-/m0/s1
- InChI Key
- DYVGYXXLXQESJE-FWWCHYQUSA-N
- Formula
- C21H34O2
- SMILES
-
CC(O)C1CCC2C3CCC4CC(=O)CCC4(C)
C3CCC12C - Molecular Weight1
- 318.49
- CAS
- 516-58-5
- Other Names
-
- Allopregnan-20«beta»-ol-3-one
- 5«alpha»-pregnan-20«BETA»-ol-3-one
- 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° | 12.48 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -542.12 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.16 | kJ/mol | Joback Calculated Property |
| log10WS | -5.16 | Crippen Calculated Property | |
| logPoct/wat | 4.595 | Crippen Calculated Property | |
| McVol | 270.750 | ml/mol | McGowan Calculated Property |
| Pc | 1648.43 | kPa | Joback Calculated Property |
| Tboil | 874.22 | K | Joback Calculated Property |
| Tc | 1105.78 | K | Joback Calculated Property |
| Tfus | 468.00 ± 3.00 | K | NIST |
| Vc | 1.012 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [997.23; 1161.26] | J/mol×K | [874.22; 1105.78] | 
|
| Cp,gas | 997.23 | J/mol×K | 874.22 | Joback Calculated Property |
| Cp,gas | 1023.60 | J/mol×K | 912.81 | Joback Calculated Property |
| Cp,gas | 1049.94 | J/mol×K | 951.41 | Joback Calculated Property |
| Cp,gas | 1076.57 | J/mol×K | 990.00 | Joback Calculated Property |
| Cp,gas | 1103.80 | J/mol×K | 1028.59 | Joback Calculated Property |
| Cp,gas | 1131.92 | J/mol×K | 1067.18 | Joback Calculated Property |
| Cp,gas | 1161.26 | J/mol×K | 1105.78 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pregnan-3-one, 20-hydroxy-, (5«alpha»,20R)-.
Sources
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