- InChI
- InChI=1S/C21H32O4/c1-12(22)25-14-8-9-20(2)13(10-14)4-5-15-16-6-7-18(24)21(16,3)11-17(23)19(15)20/h13-17,19,23H,4-11H2,1-3H3
- InChI Key
- CEFAOKKMPAXYIR-UHFFFAOYSA-N
- Formula
- C21H32O4
- SMILES
-
CC(=O)OC1CCC2(C)C(CCC3C4CCC(=O
)C4(C)CC(O)C32)C1 - Molecular Weight1
- 348.48
- CAS
- 3461-65-2
- 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 | 0.6600 | Relay (... Calculated Property | |
| ΔfG° | -226.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -887.79 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 30.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 129.44 | kJ/mol | Relay (... Calculated Property |
| IE | 8.59 | eV | Relay (... Calculated Property |
| log10WS | -4.02 | Relay (... Calculated Property | |
| logPoct/wat | 3.501 | Crippen Calculated Property | |
| McVol | 278.190 | ml/mol | McGowan Calculated Property |
| Pc | 1655.15 | kPa | Joback Calculated Property |
| Tboil | 662.35 | K | Relay (... Calculated Property |
| Tc | 953.07 | K | Relay (... Calculated Property |
| Tfus | 454.69 | K | Relay (... Calculated Property |
| Vc | 1.000 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1061.00; 1228.45] | J/mol×K | [946.28; 1179.76] | 
|
| Cp,gas | 1061.00 | J/mol×K | 946.28 | Joback Calculated Property |
| Cp,gas | 1087.17 | J/mol×K | 985.19 | Joback Calculated Property |
| Cp,gas | 1113.66 | J/mol×K | 1024.11 | Joback Calculated Property |
| Cp,gas | 1140.75 | J/mol×K | 1063.02 | Joback Calculated Property |
| Cp,gas | 1168.72 | J/mol×K | 1101.94 | Joback Calculated Property |
| Cp,gas | 1197.86 | J/mol×K | 1140.85 | Joback Calculated Property |
| Cp,gas | 1228.45 | J/mol×K | 1179.76 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3Beta-acetoxy-11beta-hydroxy-5beta-androstan-17-one.
Sources
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