- InChI
- InChI=1S/C31H58O4Si2/c1-21(14-17-28(32)33-4)23-15-16-24-29-25(20-27(31(23,24)3)35-37(8,9)10)30(2)18-12-11-13-22(30)19-26(29)34-36(5,6)7/h21-27,29H,11-20H2,1-10H3/t21-,22+,23-,24+,25+,26+,27+,29+,30+,31-/m0/s1
- InChI Key
- WLOQXQFDQGTWNC-VBHCNTDPSA-N
- Formula
- C31H58O4Si2
- SMILES
-
COC(=O)CCC(C)C1CCC2C3C(O[Si](C
)(C)C)CC4CCCCC4(C)C3CC(O[Si](C )(C)C)C12C - Molecular Weight1
- 550.96
- Other Names
-
- 7«beta»,12«alpha»-Dihydroxy-5«beta»-cholanic acid, 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.
- Pc : Critical Pressure (kPa).
- 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 | 0.7634 | Relay (... Calculated Property | |
| ΔfG° | -139.25 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1193.26 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 126.23 | kJ/mol | Relay (... Calculated Property |
| IE | 8.89 | eV | Relay (... Calculated Property |
| log10WS | -6.78 | Relay (... Calculated Property | |
| logPoct/wat | 8.285 | Crippen Calculated Property | |
| Pc | -308.68 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3141.00; 3141.00] |
|
|
| Inp | 3141.00 | NIST | |
| Inp | 3141.00 | NIST | |
| Inp | 3141.00 | NIST | |
| I | 3519.00 | NIST | |
| Tboil | 716.40 | K | Relay (... Calculated Property |
| Tc | 990.71 | K | Relay (... Calculated Property |
| Tfus | 376.46 | K | Relay (... Calculated Property |
| Vc | 1.740 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Cholanic acid, 7«beta»,12«alpha»-dihydroxy, Me-TMS.
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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