- InChI
- InChI=1S/C31H58O4Si2/c1-21(11-14-29(32)33-4)24-12-13-25-23-20-28(35-37(8,9)10)27-19-22(34-36(5,6)7)15-17-31(27,3)26(23)16-18-30(24,25)2/h21-28H,11-20H2,1-10H3/t21-,22-,23?,24?,25?,26?,27?,28-,30-,31-/m0/s1
- InChI Key
- FYDBJLGZNQLQEL-HPRGHICTSA-N
- Formula
- C31H58O4Si2
- SMILES
-
COC(=O)CCC(C)C1CCC2C3CC(O[Si](
C)(C)C)C4CC(O[Si](C)(C)C)CCC4( C)C3CCC12C - Molecular Weight1
- 550.96
- Other Names
-
- 3«alpha»,6«beta»-Dihydroxy-5«beta»-cholanoic acid, MeTMS
- 3«alpha»,6«beta»-Dihydroxy-5«beta»-cholanoic acid, methyl ester-trimethylsilyl ether
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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.
- 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 | 0.7695 | Relay (... Calculated Property | |
| ΔfG° | -137.05 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1195.49 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 129.82 | kJ/mol | Relay (... Calculated Property |
| IE | 8.87 | eV | Relay (... Calculated Property |
| log10WS | -6.52 | Relay (... Calculated Property | |
| logPoct/wat | 8.285 | Crippen Calculated Property | |
| Pc | -330.51 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3242.00; 3268.00] |
|
|
| Inp | 3242.00 | NIST | |
| Inp | 3268.00 | NIST | |
| Inp | 3242.00 | NIST | |
| Inp | 3242.00 | NIST | |
| Tboil | 712.71 | K | Relay (... Calculated Property |
| Tc | 983.87 | K | Relay (... Calculated Property |
| Tfus | 389.62 | K | Relay (... Calculated Property |
| Vc | 1.752 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Murocholic acid, trimethyl ether-methyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- NIST Webbook
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