- InChI
- InChI=1S/C33H64O4Si3/c1-23(13-16-30(34)37-40(10,11)12)26-14-15-27-31-28(18-20-33(26,27)3)32(2)19-17-25(35-38(4,5)6)21-24(32)22-29(31)36-39(7,8)9/h23-29,31H,13-22H2,1-12H3
- InChI Key
- TUMUEXLHVCPQOP-UHFFFAOYSA-N
- Formula
- C33H64O4Si3
- SMILES
-
CC(CCC(=O)O[Si](C)(C)C)C1CCC2C
3C(O[Si](C)(C)C)CC4CC(O[Si](C) (C)C)CCC4(C)C3CCC12C - Molecular Weight1
- 609.12
- Other Names
-
- Ursodeoxycholic acid, 3tms derivative
- 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.
- 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 | 0.8321 | Relay (1.0) Calculated Property | |
| ΔfG° | -141.14 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1341.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 127.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.05 | Relay (1.0) Calculated Property | |
| logPoct/wat | 9.490 | Crippen Calculated Property | |
| Inp | [3336.30; 3336.30] |
|
|
| Inp | 3336.30 | NIST | |
| Inp | 3336.30 | NIST | |
| Tboil | 725.76 | K | Relay (1.0) Calculated Property |
| Tc | 997.97 | K | Relay (1.0) Calculated Property |
| Tfus | 383.27 | K | Relay (1.0) Calculated Property |
| Vc | 1.971 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Ursodeoxycholic acid, bis(trimethylsilyl) ether, trimethylsilyl 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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