- InChI
- InChI=1S/C25H34O8/c1-13(26)32-12-21(30)25(31)8-7-17-16-6-5-15-9-18(28)20(33-14(2)27)11-23(15,3)22(16)19(29)10-24(17,25)4/h9,16-17,19-20,22,29,31H,5-8,10-12H2,1-4H3/t16?,17?,19-,20-,22?,23-,24-,25-/m1/s1
- InChI Key
- OSXMUKKFZOIHEW-IOUZFNPMSA-N
- Formula
- C25H34O8
- SMILES
-
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=C
C(=O)C(OC(C)=O)CC4(C)C3C(O)CC2 1C - Molecular Weight1
- 462.53
- CAS
- 96893-42-4
- 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 | 0.9005 | Relay (1.0) Calculated Property | |
| ΔfG° | -677.85 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1407.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 161.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.60 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.70 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.894 | Crippen Calculated Property | |
| McVol | 345.130 | ml/mol | McGowan Calculated Property |
| Pc | 1508.15 | kPa | Joback Calculated Property |
| Tboil | 699.88 | K | Relay (1.0) Calculated Property |
| Tc | 1037.35 | K | Relay (1.0) Calculated Property |
| Tfus | 477.45 | K | Relay (1.0) Calculated Property |
| Vc | 1.228 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1557.33; 2057.16] | J/mol×K | [1264.52; 1558.32] | 
|
| Cp,gas | 1557.33 | J/mol×K | 1264.52 | Joback Calculated Property |
| Cp,gas | 1621.67 | J/mol×K | 1313.49 | Joback Calculated Property |
| Cp,gas | 1692.59 | J/mol×K | 1362.45 | Joback Calculated Property |
| Cp,gas | 1770.85 | J/mol×K | 1411.42 | Joback Calculated Property |
| Cp,gas | 1857.19 | J/mol×K | 1460.39 | Joback Calculated Property |
| Cp,gas | 1952.38 | J/mol×K | 1509.35 | Joback Calculated Property |
| Cp,gas | 2057.16 | J/mol×K | 1558.32 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 11Beta,17alpha-dihydroxy-2beta,21-diacetoxypregn-4-ene-3,20-dione.
Sources
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