- InChI
- InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-20,26-28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,19+,20+,21-,22-,23-/m1/s1
- InChI Key
- TYKFSLOWQCQNQJ-MXUWMZRMSA-N
- Formula
- C23H32O6
- SMILES
-
CC(=O)OCC(O)C1(O)CCC2C3CCC4=CC
(=O)C=CC4(C)C3C(O)CC21C - Molecular Weight1
- 404.50
- 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° | -433.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1013.33 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 34.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 127.22 | kJ/mol | Joback Calculated Property |
| log10WS | -3.80 | Crippen Calculated Property | |
| logPoct/wat | 1.920 | Crippen Calculated Property | |
| McVol | 309.510 | ml/mol | McGowan Calculated Property |
| Pc | 1853.11 | kPa | Joback Calculated Property |
| Tboil | 1184.17 | K | Joback Calculated Property |
| Tc | 1454.37 | K | Joback Calculated Property |
| Tfus | 783.99 | K | Joback Calculated Property |
| Vc | 1.157 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1347.83; 1759.45] | J/mol×K | [1184.17; 1454.37] | 
|
| Cp,gas | 1347.83 | J/mol×K | 1184.17 | Joback Calculated Property |
| Cp,gas | 1400.90 | J/mol×K | 1229.20 | Joback Calculated Property |
| Cp,gas | 1459.34 | J/mol×K | 1274.24 | Joback Calculated Property |
| Cp,gas | 1523.78 | J/mol×K | 1319.27 | Joback Calculated Property |
| Cp,gas | 1594.86 | J/mol×K | 1364.30 | Joback Calculated Property |
| Cp,gas | 1673.21 | J/mol×K | 1409.34 | Joback Calculated Property |
| Cp,gas | 1759.45 | J/mol×K | 1454.37 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Pregna-1,4-dien-3-one, 11beta,17alpha,20,21-tetrahydroxy-, 21-acetate.
Sources
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