- InChI
- InChI=1S/C21H32O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h12-16,19,22H,3-11H2,1-2H3,(H,24,25)/t12-,13-,14-,15?,16?,19?,20+,21-/m0/s1
- InChI Key
- JJLCXWVYRSJIRB-LOJQVEHYSA-N
- Formula
- C21H32O4
- SMILES
-
CC12CC(=O)C3C(CCC4CC(O)CCC43C)
C1CCC2CC(=O)O - Molecular Weight1
- 348.48
- CAS
- 566-03-0
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -258.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -821.99 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.66 | kJ/mol | Joback Calculated Property |
| log10WS | -4.25 | Crippen Calculated Property | |
| logPoct/wat | 3.660 | Crippen Calculated Property | |
| McVol | 278.190 | ml/mol | McGowan Calculated Property |
| Pc | 1812.32 | kPa | Joback Calculated Property |
| Inp | 2979.00 | NIST | |
| Tboil | 1016.04 | K | Joback Calculated Property |
| Tc | 1249.28 | K | Joback Calculated Property |
| Tfus | 651.22 | K | Joback Calculated Property |
| Vc | 1.042 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1108.45; 1294.07] | J/mol×K | [1016.04; 1249.28] | 
|
| Cp,gas | 1108.45 | J/mol×K | 1016.04 | Joback Calculated Property |
| Cp,gas | 1135.83 | J/mol×K | 1054.91 | Joback Calculated Property |
| Cp,gas | 1164.23 | J/mol×K | 1093.79 | Joback Calculated Property |
| Cp,gas | 1193.95 | J/mol×K | 1132.66 | Joback Calculated Property |
| Cp,gas | 1225.29 | J/mol×K | 1171.53 | Joback Calculated Property |
| Cp,gas | 1258.56 | J/mol×K | 1210.41 | Joback Calculated Property |
| Cp,gas | 1294.07 | J/mol×K | 1249.28 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3«alpha»,21-dihydroxy-5«beta»-pregnane-11,20-dione.
Sources
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