- InChI
- InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-20,23,26H,5-14H2,1-4H3/t15?,16-,17+,18?,19?,20?,23?,24?,25?/m1/s1
- InChI Key
- FNBYYFMYNRYPPC-JHRZSANKSA-N
- Formula
- C25H40O4
- SMILES
-
COC(=O)CCC(C)C1CCC2C3C(=O)CC4C
C(O)CCC4(C)C3CCC12C - Molecular Weight1
- 404.58
- 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° | -195.47 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -889.82 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 37.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.91 | kJ/mol | Joback Calculated Property |
| log10WS | -5.45 | Crippen Calculated Property | |
| logPoct/wat | 4.774 | Crippen Calculated Property | |
| McVol | 334.550 | ml/mol | McGowan Calculated Property |
| Pc | 1245.09 | kPa | Joback Calculated Property |
| Inp | 3298.00 | NIST | |
| Tboil | 1037.36 | K | Joback Calculated Property |
| Tc | 1274.40 | K | Joback Calculated Property |
| Tfus | 642.71 | K | Joback Calculated Property |
| Vc | 1.260 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1332.80; 1536.04] | J/mol×K | [1037.36; 1274.40] | 
|
| Cp,gas | 1332.80 | J/mol×K | 1037.36 | Joback Calculated Property |
| Cp,gas | 1363.62 | J/mol×K | 1076.87 | Joback Calculated Property |
| Cp,gas | 1395.25 | J/mol×K | 1116.37 | Joback Calculated Property |
| Cp,gas | 1427.99 | J/mol×K | 1155.88 | Joback Calculated Property |
| Cp,gas | 1462.15 | J/mol×K | 1195.39 | Joback Calculated Property |
| Cp,gas | 1498.07 | J/mol×K | 1234.90 | Joback Calculated Property |
| Cp,gas | 1536.04 | J/mol×K | 1274.40 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 5-«beta»-cholan-3-«alpha»-ol-7-one-24-oate.
Sources
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