- InChI
- InChI=1S/C23H30O6/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/h10,16-17,20,28H,4-9,11-12H2,1-3H3
- InChI Key
- ITRJWOMZKQRYTA-UHFFFAOYSA-N
- Formula
- C23H30O6
- SMILES
-
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=C
C(=O)CCC4(C)C3C(=O)CC21C - Molecular Weight1
- 402.48
- CAS
- 96843-92-4
- Other Names
-
- 17Alpha,21 dihydroxypregna-4-ene-3,11,20-trione,21 acetate
- ω : Acentric Factor.
- 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).
- 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).
- 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 | 0.7571 | Relay (1.0) Calculated Property | |
| ΔfG° | -431.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1033.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 136.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.561 | Crippen Calculated Property | |
| McVol | 305.210 | ml/mol | McGowan Calculated Property |
| Pc | 1707.53 | kPa | Joback Calculated Property |
| Tboil | 689.17 | K | Relay (1.0) Calculated Property |
| Tc | 1000.48 | K | Relay (1.0) Calculated Property |
| Tfus | 458.94 | K | Relay (1.0) Calculated Property |
| Vc | 1.073 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1258.01; 1576.91] | J/mol×K | [1127.45; 1385.62] | 
|
| Cp,gas | 1258.01 | J/mol×K | 1127.45 | Joback Calculated Property |
| Cp,gas | 1300.55 | J/mol×K | 1170.48 | Joback Calculated Property |
| Cp,gas | 1346.67 | J/mol×K | 1213.51 | Joback Calculated Property |
| Cp,gas | 1396.87 | J/mol×K | 1256.53 | Joback Calculated Property |
| Cp,gas | 1451.65 | J/mol×K | 1299.56 | Joback Calculated Property |
| Cp,gas | 1511.50 | J/mol×K | 1342.59 | Joback Calculated Property |
| Cp,gas | 1576.91 | J/mol×K | 1385.62 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Pregnene-3,11,20-trione, 17alpha,21-dihydroxy-, 21-acetate.
Sources
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