- InChI
- InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,15-19,23H,4-11H2,1-3H3
- InChI Key
- QWVWXRKHAXWWSV-UHFFFAOYSA-N
- Formula
- C21H32O2
- SMILES
-
CC(=O)C1CCC2C3CCC4=CC(O)CCC4(C
)C3CCC12C - Molecular Weight1
- 316.48
- CAS
- 566-66-5
- 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 | 0.5893 | Relay (1.0) Calculated Property | |
| ΔfG° | 28.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -487.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 123.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.38 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.34 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.515 | Crippen Calculated Property | |
| McVol | 266.450 | ml/mol | McGowan Calculated Property |
| Pc | 1704.71 | kPa | Joback Calculated Property |
| Tboil | 653.92 | K | Relay (1.0) Calculated Property |
| Tc | 941.49 | K | Relay (1.0) Calculated Property |
| Tfus | 431.61 | K | Relay (1.0) Calculated Property |
| Vc | 0.941 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [949.54; 1104.85] | J/mol×K | [864.85; 1091.42] | 
|
| Cp,gas | 949.54 | J/mol×K | 864.85 | Joback Calculated Property |
| Cp,gas | 974.02 | J/mol×K | 902.61 | Joback Calculated Property |
| Cp,gas | 998.64 | J/mol×K | 940.37 | Joback Calculated Property |
| Cp,gas | 1023.72 | J/mol×K | 978.14 | Joback Calculated Property |
| Cp,gas | 1049.57 | J/mol×K | 1015.90 | Joback Calculated Property |
| Cp,gas | 1076.50 | J/mol×K | 1053.66 | Joback Calculated Property |
| Cp,gas | 1104.85 | J/mol×K | 1091.42 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3Beta-hydroxypregn-5-en-20-one.
Sources
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