- InChI
- InChI=1S/C31H58O4Si2/c1-21(11-14-28(32)33-4)24-12-13-25-29-26(16-18-31(24,25)3)30(2)17-15-23(34-36(5,6)7)19-22(30)20-27(29)35-37(8,9)10/h21-27,29H,11-20H2,1-10H3/t21-,22+,23-,24-,25+,26+,27+,29+,30+,31-/m0/s1
- InChI Key
- FUVKOFYYHKWFJK-ZVNZYJRCSA-N
- Formula
- C31H58O4Si2
- SMILES
-
COC(=O)CCC(C)C1CCC2C3C(O[Si](C
)(C)C)CC4CC(O[Si](C)(C)C)CCC4( C)C3CCC12C - Molecular Weight1
- 550.96
- CAS
- 63813-73-0
- Other Names
-
- 3«alpha»,7«beta»-Dihydroxy-5«beta»-cholanoic acid, MeTMS
- Ursodesoxycholic acid, methyl ester, TMS
- 3«alpha»,7«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.
- Inp : Non-polar retention indices.
- I : 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 | 0.7705 | Relay (1.0) Calculated Property | |
| ΔfG° | -134.38 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1199.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 128.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.52 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.285 | Crippen Calculated Property | |
| Inp | [3249.00; 3306.00] |
|
|
| Inp | 3268.00 | NIST | |
| Inp | 3252.00 | NIST | |
| Inp | Outlier 3306.00 | NIST | |
| Inp | 3279.00 | NIST | |
| Inp | 3250.00 | NIST | |
| Inp | 3249.00 | NIST | |
| Inp | 3268.00 | NIST | |
| I | [3752.00; 3752.00] |
|
|
| I | 3752.00 | NIST | |
| I | 3752.00 | NIST | |
| Tboil | 713.87 | K | Relay (1.0) Calculated Property |
| Tc | 987.43 | K | Relay (1.0) Calculated Property |
| Tfus | 392.83 | K | Relay (1.0) Calculated Property |
| Vc | 1.750 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Ursodeoxycholic acid, trimethylsilyl 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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Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.