- InChI
- InChI=1S/C21H32O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h4,13-14,16-19,23-24H,5-11H2,1-3H3
- InChI Key
- QLXYXLYKOXYXNA-UHFFFAOYSA-N
- Formula
- C21H32O3
- SMILES
-
CC(=O)C1=CCC2C3CC(O)C4CC(O)CCC
4(C)C3CCC12C - Molecular Weight1
- 332.48
- CAS
- 14424-67-0
- 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 | 0.6837 | Relay (... Calculated Property | |
| ΔfG° | -115.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -627.61 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 34.48 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 146.42 | kJ/mol | Relay (... Calculated Property |
| IE | 8.64 | eV | Relay (... Calculated Property |
| log10WS | -3.91 | Relay (... Calculated Property | |
| logPoct/wat | 3.486 | Crippen Calculated Property | |
| McVol | 272.320 | ml/mol | McGowan Calculated Property |
| Pc | 1790.91 | kPa | Joback Calculated Property |
| Tboil | 661.75 | K | Relay (... Calculated Property |
| Tc | 968.68 | K | Relay (... Calculated Property |
| Tfus | 455.25 | K | Relay (... Calculated Property |
| Vc | 0.983 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1031.69; 1198.99] | J/mol×K | [952.36; 1175.14] | 
|
| Cp,gas | 1031.69 | J/mol×K | 952.36 | Joback Calculated Property |
| Cp,gas | 1056.70 | J/mol×K | 989.49 | Joback Calculated Property |
| Cp,gas | 1082.46 | J/mol×K | 1026.62 | Joback Calculated Property |
| Cp,gas | 1109.28 | J/mol×K | 1063.75 | Joback Calculated Property |
| Cp,gas | 1137.44 | J/mol×K | 1100.88 | Joback Calculated Property |
| Cp,gas | 1167.25 | J/mol×K | 1138.01 | Joback Calculated Property |
| Cp,gas | 1198.99 | J/mol×K | 1175.14 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3Beta,6alpha-dihydroxy-5alpha-pregn-16-en-20-one.
Sources
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