- InChI
- InChI=1S/C31H58O4Si2/c1-21(11-16-29(32)33-4)25-14-15-26-24-13-12-22-19-23(34-36(5,6)7)17-18-30(22,2)27(24)20-28(31(25,26)3)35-37(8,9)10/h21-28H,11-20H2,1-10H3/t21-,22+,23-,24?,25-,26?,27?,28+,30+,31-/m0/s1
- InChI Key
- RDYDEBUPRPMEHW-MCQRODRPSA-N
- Formula
- C31H58O4Si2
- SMILES
-
COC(=O)CCC(C)C1CCC2C3CCC4CC(O[
Si](C)(C)C)CCC4(C)C3CC(O[Si](C )(C)C)C12C - Molecular Weight1
- 550.96
- Other Names
-
- 5-«alpha»-Cholanoic acid, 3-«alpha»-12-«alpha»-dihydroxy, methyl ester, TMS
- 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 | 0.7673 | Relay (1.0) Calculated Property | |
| ΔfG° | -134.14 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1188.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 128.03 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.89 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.285 | Crippen Calculated Property | |
| Inp | [3167.00; 3167.00] |
|
|
| Inp | 3167.00 | NIST | |
| Inp | 3167.00 | NIST | |
| Inp | 3167.00 | NIST | |
| Tboil | 716.13 | K | Relay (1.0) Calculated Property |
| Tc | 988.78 | K | Relay (1.0) Calculated Property |
| Tfus | 376.38 | K | Relay (1.0) Calculated Property |
| Vc | 1.745 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-«alpha»,12-«alpha»-Dihydroxy-5-«alpha»-cholanoic acid, MeTMS.
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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