- InChI
- InChI=1S/C27H42O3/c1-5-6-7-8-25(29)30-20-13-15-26(3)19(17-20)9-10-21-23-12-11-22(18(2)28)27(23,4)16-14-24(21)26/h9,20-24H,5-8,10-17H2,1-4H3
- InChI Key
- IBCXWBFTIJYFJY-UHFFFAOYSA-N
- Formula
- C27H42O3
- SMILES
-
CCCCCC(=O)OC1CCC2(C)C(=CCC3C2C
CC2(C)C(C(C)=O)CCC32)C1 - Molecular Weight1
- 414.62
- 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° | -17.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -681.82 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 43.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 89.83 | kJ/mol | Joback Calculated Property |
| log10WS | -7.36 | Crippen Calculated Property | |
| logPoct/wat | 6.647 | Crippen Calculated Property | |
| McVol | 352.560 | ml/mol | McGowan Calculated Property |
| Pc | 1079.22 | kPa | Joback Calculated Property |
| Inp | [2715.00; 2715.00] |
|
|
| Inp | 2715.00 | NIST | |
| Inp | 2715.00 | NIST | |
| Tboil | 986.24 | K | Joback Calculated Property |
| Tc | 1218.42 | K | Joback Calculated Property |
| Tfus | 618.66 | K | Joback Calculated Property |
| Vc | 1.345 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1326.10; 1527.78] | J/mol×K | [986.24; 1218.42] |
|
| Cp,gas | 1326.10 | J/mol×K | 986.24 | Joback Calculated Property |
| Cp,gas | 1356.82 | J/mol×K | 1024.94 | Joback Calculated Property |
| Cp,gas | 1388.25 | J/mol×K | 1063.63 | Joback Calculated Property |
| Cp,gas | 1420.72 | J/mol×K | 1102.33 | Joback Calculated Property |
| Cp,gas | 1454.57 | J/mol×K | 1141.02 | Joback Calculated Property |
| Cp,gas | 1490.14 | J/mol×K | 1179.72 | Joback Calculated Property |
| Cp,gas | 1527.78 | J/mol×K | 1218.42 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Pregnen-3«beta»-ol-20-one, hexanoate.
Sources
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