- InChI
- InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
- InChI Key
- AURFZBICLPNKBZ-YJQDOJAJSA-N
- Formula
- C21H34O2
- SMILES
-
CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)
C3CCC12C - Molecular Weight1
- 318.49
- CAS
- 128-21-2
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 0.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -532.06 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.74 | kJ/mol | Joback Calculated Property |
| log10WS | -5.16 | Crippen Calculated Property | |
| logPoct/wat | 4.595 | Crippen Calculated Property | |
| McVol | 270.750 | ml/mol | McGowan Calculated Property |
| Pc | 1631.17 | kPa | Joback Calculated Property |
| Tboil | 856.04 | K | Joback Calculated Property |
| Tc | 1080.43 | K | Joback Calculated Property |
| Tfus | 522.18 | K | Joback Calculated Property |
| Vc | 1.016 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [981.31; 1138.56] | J/mol×K | [856.04; 1080.43] | 
|
| Cp,gas | 981.31 | J/mol×K | 856.04 | Joback Calculated Property |
| Cp,gas | 1006.66 | J/mol×K | 893.44 | Joback Calculated Property |
| Cp,gas | 1031.94 | J/mol×K | 930.84 | Joback Calculated Property |
| Cp,gas | 1057.47 | J/mol×K | 968.24 | Joback Calculated Property |
| Cp,gas | 1083.54 | J/mol×K | 1005.63 | Joback Calculated Property |
| Cp,gas | 1110.47 | J/mol×K | 1043.03 | Joback Calculated Property |
| Cp,gas | 1138.56 | J/mol×K | 1080.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3Beta-hydroxy-5beta-pregnan-20-one.
Sources
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