- InChI
- InChI=1S/C25H38O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-16,18-21H,5-14H2,1-4H3/t15-,16+,18+,19-,20+,21+,24+,25-/m0/s1
- InChI Key
- VCWDOHJFKGOMRJ-HHHNRTIISA-N
- Formula
- C25H38O4
- SMILES
-
COC(=O)CCC(C)C1CCC2C3CCC4CC(=O
)CCC4(C)C3CC(=O)C12C - Molecular Weight1
- 402.57
- CAS
- 1174-86-3
- Other Names
-
- Methyl 5-«beta»-cholan-3,12-dione-24-oate
- 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° | -173.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -854.95 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 85.79 | kJ/mol | Joback Calculated Property |
| log10WS | -5.36 | Crippen Calculated Property | |
| logPoct/wat | 4.983 | Crippen Calculated Property | |
| McVol | 330.250 | ml/mol | McGowan Calculated Property |
| Pc | 1224.27 | kPa | Joback Calculated Property |
| Inp | [3281.00; 3281.00] |
|
|
| Inp | 3281.00 | NIST | |
| Inp | 3281.00 | NIST | |
| Tboil | 1017.67 | K | Joback Calculated Property |
| Tc | 1264.96 | K | Joback Calculated Property |
| Tfus | 654.35 | K | Joback Calculated Property |
| Vc | 1.248 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1291.03; 1488.53] | J/mol×K | [1017.67; 1264.96] |
|
| Cp,gas | 1291.03 | J/mol×K | 1017.67 | Joback Calculated Property |
| Cp,gas | 1321.80 | J/mol×K | 1058.89 | Joback Calculated Property |
| Cp,gas | 1353.00 | J/mol×K | 1100.10 | Joback Calculated Property |
| Cp,gas | 1384.95 | J/mol×K | 1141.32 | Joback Calculated Property |
| Cp,gas | 1417.98 | J/mol×K | 1182.53 | Joback Calculated Property |
| Cp,gas | 1452.40 | J/mol×K | 1223.75 | Joback Calculated Property |
| Cp,gas | 1488.53 | J/mol×K | 1264.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Cholan-24-oic acid, 3,12-dioxo-, methyl ester, (5«alpha»)-.
Sources
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