- InChI
- InChI=1S/C21H36O2/c1-14(22)21(23)13-10-18-16-8-7-15-6-4-5-11-19(15,2)17(16)9-12-20(18,21)3/h14-18,22-23H,4-13H2,1-3H3/t14-,15+,16?,17?,18?,19-,20-,21-/m1/s1
- InChI Key
- BSQKCQWUHCAKQY-VDPBECRPSA-N
- Formula
- C21H36O2
- SMILES
-
CC(O)C1(O)CCC2C3CCC4CCCCC4(C)C
3CCC21C - Molecular Weight1
- 320.51
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -7.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -541.41 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.16 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.44 | kJ/mol | Joback Calculated Property |
| log10WS | -5.49 | Crippen Calculated Property | |
| logPoct/wat | 4.531 | Crippen Calculated Property | |
| McVol | 275.050 | ml/mol | McGowan Calculated Property |
| Pc | 1793.94 | kPa | Joback Calculated Property |
| Inp | [2610.00; 2610.00] |
|
|
| Inp | 2610.00 | NIST | |
| Inp | 2610.00 | NIST | |
| Tboil | 898.82 | K | Joback Calculated Property |
| Tc | 1118.26 | K | Joback Calculated Property |
| Tfus | 546.21 | K | Joback Calculated Property |
| Vc | 1.022 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1030.73; 1221.87] | J/mol×K | [898.82; 1118.26] |
|
| Cp,gas | 1030.73 | J/mol×K | 898.82 | Joback Calculated Property |
| Cp,gas | 1058.44 | J/mol×K | 935.39 | Joback Calculated Property |
| Cp,gas | 1087.30 | J/mol×K | 971.97 | Joback Calculated Property |
| Cp,gas | 1117.68 | J/mol×K | 1008.54 | Joback Calculated Property |
| Cp,gas | 1149.98 | J/mol×K | 1045.12 | Joback Calculated Property |
| Cp,gas | 1184.58 | J/mol×K | 1081.69 | Joback Calculated Property |
| Cp,gas | 1221.87 | J/mol×K | 1118.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-«alpha»-Pregnane-17-«alpha»,20-«alpha»-diol.
Sources
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