- InChI
- InChI=1S/C29H52O3Si/c1-8-33(6,7)32-22-15-17-28(3)21(19-22)10-11-23-25-13-12-24(20(2)9-14-27(30)31-5)29(25,4)18-16-26(23)28/h20-26H,8-19H2,1-7H3/t20-,21+,22+,23+,24-,25+,26+,28+,29-/m0/s1
- InChI Key
- AFFGQJQTRAVONU-SXEDQFSQSA-N
- Formula
- C29H52O3Si
- SMILES
-
CC[Si](C)(C)OC1CCC2(C)C(CCC3C2
CCC2(C)C(C(C)CCC(=O)OC)CCC32)C 1 - Molecular Weight1
- 476.81
- 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 | 0.7185 | Relay (1.0) Calculated Property | |
| ΔfG° | -59.59 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -945.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 127.37 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.47 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.845 | Crippen Calculated Property | |
| Pc | 240.47 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3356.00; 3356.00] |
|
|
| Inp | 3356.00 | NIST | |
| Inp | 3356.00 | NIST | |
| I | [3904.00; 3904.00] |
|
|
| I | 3904.00 | NIST | |
| I | 3904.00 | NIST | |
| Tboil | 700.33 | K | Relay (1.0) Calculated Property |
| Tc | 976.53 | K | Relay (1.0) Calculated Property |
| Tfus | 379.18 | K | Relay (1.0) Calculated Property |
| Vc | 1.504 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to allo-Cholanic acid, 3«beta»-hydroxy, Me-DMES.
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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