- InChI
- InChI=1S/C25H38O3/c1-5-6-23(27)28-18-11-13-24(3)17(15-18)7-8-19-21-10-9-20(16(2)26)25(21,4)14-12-22(19)24/h7,18-22H,5-6,8-15H2,1-4H3
- InChI Key
- DTHSTPZCWGYBFE-UHFFFAOYSA-N
- Formula
- C25H38O3
- SMILES
-
CCCC(=O)OC1CCC2(C)C(=CCC3C2CCC
2(C)C(C(C)=O)CCC32)C1 - Molecular Weight1
- 386.57
- 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 | 0.6356 | Relay (1.0) Calculated Property | |
| ΔfG° | -34.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -686.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 121.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.866 | Crippen Calculated Property | |
| McVol | 324.380 | ml/mol | McGowan Calculated Property |
| Pc | 1229.42 | kPa | Joback Calculated Property |
| Inp | 2546.00 | NIST | |
| Tboil | 667.00 | K | Relay (1.0) Calculated Property |
| Tc | 952.05 | K | Relay (1.0) Calculated Property |
| Tfus | 400.19 | K | Relay (1.0) Calculated Property |
| Vc | 1.153 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1189.78; 1374.39] | J/mol×K | [940.48; 1173.36] | 
|
| Cp,gas | 1189.78 | J/mol×K | 940.48 | Joback Calculated Property |
| Cp,gas | 1218.37 | J/mol×K | 979.29 | Joback Calculated Property |
| Cp,gas | 1247.39 | J/mol×K | 1018.11 | Joback Calculated Property |
| Cp,gas | 1277.17 | J/mol×K | 1056.92 | Joback Calculated Property |
| Cp,gas | 1308.04 | J/mol×K | 1095.73 | Joback Calculated Property |
| Cp,gas | 1340.33 | J/mol×K | 1134.54 | Joback Calculated Property |
| Cp,gas | 1374.39 | J/mol×K | 1173.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Pregnen-3«beta»-ol-20-one, butyrate.
Sources
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