- InChI
- InChI=1S/C33H64O4Si3/c1-23(13-18-31(34)37-40(10,11)12)27-16-17-28-26-15-14-24-21-25(35-38(4,5)6)19-20-32(24,2)29(26)22-30(33(27,28)3)36-39(7,8)9/h23-30H,13-22H2,1-12H3
- InChI Key
- GUYGBOQSRRUZIK-UHFFFAOYSA-N
- Formula
- C33H64O4Si3
- SMILES
-
CC(CCC(=O)O[Si](C)(C)C)C1CCC2C
3CCC4CC(O[Si](C)(C)C)CCC4(C)C3 CC(O[Si](C)(C)C)C12C - Molecular Weight1
- 609.12
- Other Names
-
- 3«alpha»,12«alpha»-dihydroxy-5«beta»-cholan-24-oic acid, 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.
- 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 | 0.8291 | Relay (... Calculated Property | |
| ΔfG° | -141.53 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1330.31 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 126.38 | kJ/mol | Relay (... Calculated Property |
| IE | 9.05 | eV | Relay (... Calculated Property |
| log10WS | -7.17 | Relay (... Calculated Property | |
| logPoct/wat | 9.490 | Crippen Calculated Property | |
| Pc | -660.70 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3207.00; 3212.00] |
|
|
| Inp | 3207.00 | NIST | |
| Inp | 3212.00 | NIST | |
| Inp | 3207.00 | NIST | |
| Tboil | 728.72 | K | Relay (... Calculated Property |
| Tc | 999.21 | K | Relay (... Calculated Property |
| Tfus | 368.68 | K | Relay (... Calculated Property |
| Vc | 1.966 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Deoxycholic acid, tris(trimethylsilyl) deriv..
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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