- InChI
- InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16?,17?,18?,19+,20+,21+/m0/s1
- InChI Key
- SCPADBBISMMJAW-DUBOSXLPSA-N
- Formula
- C21H36O3
- SMILES
-
CC(O)C1(O)CCC2C3CCC4CC(O)CCC4(
C)C3CCC21C - Molecular Weight1
- 336.51
- 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).
- Inp : Non-polar retention indices.
- 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 | 0.7847 | Relay (... Calculated Property | |
| ΔfG° | -151.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -685.89 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 26.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 154.47 | kJ/mol | Relay (... Calculated Property |
| IE | 8.86 | eV | Relay (... Calculated Property |
| log10WS | -4.18 | Relay (... Calculated Property | |
| logPoct/wat | 3.502 | Crippen Calculated Property | |
| McVol | 280.920 | ml/mol | McGowan Calculated Property |
| Pc | 1887.08 | kPa | Joback Calculated Property |
| Inp | 2845.00 | NIST | |
| Tboil | 667.05 | K | Relay (... Calculated Property |
| Tc | 971.37 | K | Relay (... Calculated Property |
| Tfus | 466.42 | K | Relay (... Calculated Property |
| Vc | 1.033 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1124.32; 1353.64] | J/mol×K | [986.33; 1209.67] | 
|
| Cp,gas | 1124.32 | J/mol×K | 986.33 | Joback Calculated Property |
| Cp,gas | 1156.05 | J/mol×K | 1023.55 | Joback Calculated Property |
| Cp,gas | 1189.85 | J/mol×K | 1060.78 | Joback Calculated Property |
| Cp,gas | 1226.10 | J/mol×K | 1098.00 | Joback Calculated Property |
| Cp,gas | 1265.22 | J/mol×K | 1135.22 | Joback Calculated Property |
| Cp,gas | 1307.60 | J/mol×K | 1172.45 | Joback Calculated Property |
| Cp,gas | 1353.64 | J/mol×K | 1209.67 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-«alpha»-Pregnane-3-«beta»,17-«alpha»,20-«beta»-triol.
Sources
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