- InChI
- InChI=1S/C32H60O4Si2/c1-22(12-11-13-29(33)34-4)25-14-15-26-30-27(17-19-32(25,26)3)31(2)18-16-24(35-37(5,6)7)20-23(31)21-28(30)36-38(8,9)10/h22-28,30H,11-21H2,1-10H3/t22-,23?,24-,25?,26?,27?,28-,30?,31+,32-/m0/s1
- InChI Key
- WROBMFNTPPQKLK-YOUSAFFKSA-N
- Formula
- C32H60O4Si2
- SMILES
-
COC(=O)CCCC(C)C1CCC2C3C(O[Si](
C)(C)C)CC4CC(O[Si](C)(C)C)CCC4 (C)C3CCC12C - Molecular Weight1
- 564.99
- Other Names
-
- 3«alpha»,7«alpha»-Dihydroxy-5«beta»-homocholanoic acid, MeTMS
- 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 | 0.8104 | Relay (1.0) Calculated Property | |
| ΔfG° | -127.30 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1226.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 132.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.89 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.86 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.675 | Crippen Calculated Property | |
| Inp | [3339.00; 3366.00] |
|
|
| Inp | 3339.00 | NIST | |
| Inp | 3366.00 | NIST | |
| Tboil | 724.05 | K | Relay (1.0) Calculated Property |
| Tc | 996.19 | K | Relay (1.0) Calculated Property |
| Tfus | 397.24 | K | Relay (1.0) Calculated Property |
| Vc | 1.802 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Homochenodeoxycholic 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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