- InChI
- InChI=1S/C28H44O4Si/c1-18(8-13-26(30)31-4)22-11-12-23-21-10-9-19-16-20(29)14-15-27(19,2)24(21)17-25(28(22,23)3)32-33(5,6)7/h9-10,16,18,21-25H,8,11-15,17H2,1-7H3/t18-,21?,22-,23?,24?,25+,27+,28-/m0/s1
- InChI Key
- DXBZHLMBZSDCBW-NZOVMPDJSA-N
- Formula
- C28H44O4Si
- SMILES
-
COC(=O)CCC(C)C1CCC2C3C=CC4=CC(
=O)CCC4(C)C3CC(O[Si](C)(C)C)C1 2C - Molecular Weight1
- 472.73
- Other Names
-
- 12-«alpha»-Hydroxy-3-keto-4,6-choladienoic 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.
- 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 | 0.7005 | Relay (1.0) Calculated Property | |
| ΔfG° | -91.24 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -884.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 129.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.68 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.330 | Crippen Calculated Property | |
| Pc | 196.77 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3335.00; 3335.00] |
|
|
| Inp | 3335.00 | NIST | |
| Inp | 3335.00 | NIST | |
| Tboil | 702.69 | K | Relay (1.0) Calculated Property |
| Tc | 975.78 | K | Relay (1.0) Calculated Property |
| Tfus | 390.59 | K | Relay (1.0) Calculated Property |
| Vc | 1.403 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4,6-Choladienoic acid, 12-«alpha»-hydroxy-3-one, methyl ester, 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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