- InChI
- InChI=1S/C22H32O3/c1-14(24)18-6-7-19-17-5-4-15-12-16(25-13-23)8-10-21(15,2)20(17)9-11-22(18,19)3/h4,13,16-20H,5-12H2,1-3H3
- InChI Key
- PMKWQPYDHKLDTD-UHFFFAOYSA-N
- Formula
- C22H32O3
- SMILES
-
CC(=O)C1CCC2C3CC=C4CC(OC=O)CCC
4(C)C3CCC12C - Molecular Weight1
- 344.49
- 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° | -30.36 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -551.62 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.68 | kJ/mol | Joback Calculated Property |
| log10WS | -5.27 | Crippen Calculated Property | |
| logPoct/wat | 4.696 | Crippen Calculated Property | |
| McVol | 282.110 | ml/mol | McGowan Calculated Property |
| Pc | 1534.26 | kPa | Joback Calculated Property |
| Inp | [2412.00; 2412.00] |
|
|
| Inp | 2412.00 | NIST | |
| Inp | 2412.00 | NIST | |
| Tboil | 866.63 | K | Joback Calculated Property |
| Tc | 1102.62 | K | Joback Calculated Property |
| Tfus | 554.38 | K | Joback Calculated Property |
| Vc | 1.075 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [992.32; 1154.55] | J/mol×K | [866.63; 1102.62] |
|
| Cp,gas | 992.32 | J/mol×K | 866.63 | Joback Calculated Property |
| Cp,gas | 1018.21 | J/mol×K | 905.96 | Joback Calculated Property |
| Cp,gas | 1044.10 | J/mol×K | 945.29 | Joback Calculated Property |
| Cp,gas | 1070.34 | J/mol×K | 984.63 | Joback Calculated Property |
| Cp,gas | 1097.28 | J/mol×K | 1023.96 | Joback Calculated Property |
| Cp,gas | 1125.23 | J/mol×K | 1063.29 | Joback Calculated Property |
| Cp,gas | 1154.55 | J/mol×K | 1102.62 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Pregnen-3«beta»-ol-20-one, formate.
Sources
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