- InChI
- InChI=1S/C27H42O6/c1-17(28)31-16-24(32-18(2)29)27(33-19(3)30)15-12-23-21-10-9-20-8-6-7-13-25(20,4)22(21)11-14-26(23,27)5/h20-24H,6-16H2,1-5H3/t20-,21?,22?,23?,24-,25+,26+,27+/m0/s1
- InChI Key
- CVYWPWXPCMXSNC-NKBZBIEASA-N
- Formula
- C27H42O6
- SMILES
-
CC(=O)OCC(OC(C)=O)C1(OC(C)=O)C
CC2C3CCC4CCCCC4(C)C3CCC21C - Molecular Weight1
- 462.62
- 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° | -384.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1095.19 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 36.88 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.91 | kJ/mol | Joback Calculated Property |
| log10WS | -6.06 | Crippen Calculated Property | |
| logPoct/wat | 5.216 | Crippen Calculated Property | |
| McVol | 370.170 | ml/mol | McGowan Calculated Property |
| Pc | 1123.81 | kPa | Joback Calculated Property |
| Inp | 3005.00 | NIST | |
| Tboil | 1080.61 | K | Joback Calculated Property |
| Tc | 1327.18 | K | Joback Calculated Property |
| Tfus | 708.67 | K | Joback Calculated Property |
| Vc | 1.393 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1480.83; 1781.98] | J/mol×K | [1080.61; 1327.18] | 
|
| Cp,gas | 1480.83 | J/mol×K | 1080.61 | Joback Calculated Property |
| Cp,gas | 1522.51 | J/mol×K | 1121.70 | Joback Calculated Property |
| Cp,gas | 1566.94 | J/mol×K | 1162.80 | Joback Calculated Property |
| Cp,gas | 1614.61 | J/mol×K | 1203.89 | Joback Calculated Property |
| Cp,gas | 1666.02 | J/mol×K | 1244.99 | Joback Calculated Property |
| Cp,gas | 1721.65 | J/mol×K | 1286.08 | Joback Calculated Property |
| Cp,gas | 1781.98 | J/mol×K | 1327.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-«alpha»-Pregnane-17-«alpha»,20-«beta»,21-triol, triacetate.
Sources
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