- InChI
- InChI=1S/C22H34O3/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h14-15,17-20,23H,4-12H2,1-3H3
- InChI Key
- YPNOLIWRANPJKA-UHFFFAOYSA-N
- Formula
- C22H34O3
- SMILES
-
CC(=O)C1C(CO)CC2C3CCC4CC(=O)CC
C4(C)C3CCC21C - Molecular Weight1
- 346.50
- CAS
- 96707-44-7
- 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° | -113.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -690.40 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.21 | kJ/mol | Joback Calculated Property |
| log10WS | -4.50 | Crippen Calculated Property | |
| logPoct/wat | 4.022 | Crippen Calculated Property | |
| McVol | 286.410 | ml/mol | McGowan Calculated Property |
| Pc | 1553.67 | kPa | Joback Calculated Property |
| Tboil | 946.74 | K | Joback Calculated Property |
| Tc | 1179.59 | K | Joback Calculated Property |
| Tfus | 601.67 | K | Joback Calculated Property |
| Vc | 1.079 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1093.02; 1267.85] | J/mol×K | [946.74; 1179.59] | 
|
| Cp,gas | 1093.02 | J/mol×K | 946.74 | Joback Calculated Property |
| Cp,gas | 1120.11 | J/mol×K | 985.55 | Joback Calculated Property |
| Cp,gas | 1147.62 | J/mol×K | 1024.36 | Joback Calculated Property |
| Cp,gas | 1175.84 | J/mol×K | 1063.17 | Joback Calculated Property |
| Cp,gas | 1205.08 | J/mol×K | 1101.98 | Joback Calculated Property |
| Cp,gas | 1235.65 | J/mol×K | 1140.79 | Joback Calculated Property |
| Cp,gas | 1267.85 | J/mol×K | 1179.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 16Beta-hydroxymethyl-5alpha,17alpha-pregnan-3,20-dione.
Sources
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