- InChI
- InChI=1S/C27H44O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17,19-24H,6-16H2,1-5H3/t17-,19-,20-,21+,22-,23+,24+,26+,27-/m0/s1
- InChI Key
- DVIUCIPCTDVQAP-ACCPVXDNSA-N
- Formula
- C27H44O4
- SMILES
-
COC(=O)CCC(C)C1CCC2C3CCC4CC(OC
(C)=O)CCC4(C)C3CCC12C - Molecular Weight1
- 432.64
- CAS
- 3253-69-8
- Other Names
-
- 5«beta»-Cholanic acid, 3«alpha»-hydroxy-, methyl ester, acetate
- Acetyllithocholic acid, methyl ester
- Methyl lithocholate acetate
- Methyl 3«alpha»-acetoxylithocholate
- 3«alpha»-Acetoxy-5«beta»-cholanic acid methyl ester
- 5«beta»-Cholan-24-oic acid, 3«alpha»-hydroxy-, methyl ester, acetate
- Methyl 3-O-acetyllithocholate
- Lithocholic acid, acetate, methyl ester
- 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 | 0.7102 | Relay (... Calculated Property | |
| ΔfG° | -153.14 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -978.82 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 41.46 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 135.58 | kJ/mol | Relay (... Calculated Property |
| IE | 8.75 | eV | Relay (... Calculated Property |
| log10WS | -5.88 | Relay (... Calculated Property | |
| logPoct/wat | 6.166 | Crippen Calculated Property | |
| McVol | 362.730 | ml/mol | McGowan Calculated Property |
| Pc | 1035.90 | kPa | Joback Calculated Property |
| Inp | 3179.00 | NIST | |
| Tboil | 691.78 | K | Relay (... Calculated Property |
| Tc | 971.60 | K | Relay (... Calculated Property |
| Tfus | 391.00 | K | Relay (... Calculated Property |
| Vc | 1.301 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1396.53; 1597.92] | J/mol×K | [999.41; 1232.41] | 
|
| Cp,gas | 1396.53 | J/mol×K | 999.41 | Joback Calculated Property |
| Cp,gas | 1427.80 | J/mol×K | 1038.24 | Joback Calculated Property |
| Cp,gas | 1459.57 | J/mol×K | 1077.08 | Joback Calculated Property |
| Cp,gas | 1492.14 | J/mol×K | 1115.91 | Joback Calculated Property |
| Cp,gas | 1525.84 | J/mol×K | 1154.74 | Joback Calculated Property |
| Cp,gas | 1560.99 | J/mol×K | 1193.58 | Joback Calculated Property |
| Cp,gas | 1597.92 | J/mol×K | 1232.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Cholan-24-oic acid, 3-(acetyloxy)-, methyl ester, (3«alpha»,5«beta»)-.
Sources
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