- InChI
- InChI=1S/C21H36O3/c1-19-10-4-3-5-14(19)6-7-15-16(19)8-11-20(2)17(15)9-12-21(20,24)18(23)13-22/h14-18,22-24H,3-13H2,1-2H3/t14-,15?,16?,17?,18-,19+,20+,21+/m0/s1
- InChI Key
- POBOSGNSIHOBLX-AKFKKKQQSA-N
- Formula
- C21H36O3
- SMILES
-
CC12CCCCC1CCC1C2CCC2(C)C1CCC2(
O)C(O)CO - 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 | 0.8600 | Relay (1.0) Calculated Property | |
| ΔfG° | -144.06 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -673.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 149.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.13 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.504 | Crippen Calculated Property | |
| McVol | 280.920 | ml/mol | McGowan Calculated Property |
| Pc | 1942.37 | kPa | Joback Calculated Property |
| Inp | 2830.00 | NIST | |
| Tboil | 695.36 | K | Relay (1.0) Calculated Property |
| Tc | 991.70 | K | Relay (1.0) Calculated Property |
| Tfus | 464.34 | K | Relay (1.0) Calculated Property |
| Vc | 1.018 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1121.54; 1355.74] | J/mol×K | [991.00; 1215.12] | 
|
| Cp,gas | 1121.54 | J/mol×K | 991.00 | Joback Calculated Property |
| Cp,gas | 1153.66 | J/mol×K | 1028.35 | Joback Calculated Property |
| Cp,gas | 1187.99 | J/mol×K | 1065.71 | Joback Calculated Property |
| Cp,gas | 1224.95 | J/mol×K | 1103.06 | Joback Calculated Property |
| Cp,gas | 1264.95 | J/mol×K | 1140.41 | Joback Calculated Property |
| Cp,gas | 1308.41 | J/mol×K | 1177.76 | Joback Calculated Property |
| Cp,gas | 1355.74 | J/mol×K | 1215.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-«alpha»-Pregnane-17-«alpha»,20-«beta»,21-triol.
Sources
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