- InChI
- InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-19,21,23,26,28H,5-13H2,1-4H3/t14?,15-,16+,17?,18?,19?,21-,23?,24?,25?/m1/s1
- InChI Key
- BCPZDSVCYKERMU-OPDDTVDFSA-N
- Formula
- C25H40O5
- SMILES
-
COC(=O)CCC(C)C1CCC2C3C(=O)CC4C
C(O)CCC4(C)C3CC(O)C12C - Molecular Weight1
- 420.58
- 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° | -340.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1062.39 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 42.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 114.28 | kJ/mol | Joback Calculated Property |
| log10WS | -4.83 | Crippen Calculated Property | |
| logPoct/wat | 3.745 | Crippen Calculated Property | |
| McVol | 340.420 | ml/mol | McGowan Calculated Property |
| Pc | 1298.60 | kPa | Joback Calculated Property |
| Inp | 3373.00 | NIST | |
| Tboil | 1124.87 | K | Joback Calculated Property |
| Tc | 1378.07 | K | Joback Calculated Property |
| Tfus | 699.29 | K | Joback Calculated Property |
| Vc | 1.278 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1427.29; 1668.65] | J/mol×K | [1124.87; 1378.07] | 
|
| Cp,gas | 1427.29 | J/mol×K | 1124.87 | Joback Calculated Property |
| Cp,gas | 1462.29 | J/mol×K | 1167.07 | Joback Calculated Property |
| Cp,gas | 1498.88 | J/mol×K | 1209.27 | Joback Calculated Property |
| Cp,gas | 1537.43 | J/mol×K | 1251.47 | Joback Calculated Property |
| Cp,gas | 1578.33 | J/mol×K | 1293.67 | Joback Calculated Property |
| Cp,gas | 1621.94 | J/mol×K | 1335.87 | Joback Calculated Property |
| Cp,gas | 1668.65 | J/mol×K | 1378.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 5-«beta»-cholan-3-«alpha»,12-«alpha»-diol-7-one-24-oate.
Sources
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