- InChI
- InChI=1S/C29H52O3Si/c1-8-33(6,7)32-25-19-21-11-9-10-17-28(21,3)24-16-18-29(4)22(13-14-23(29)27(24)25)20(2)12-15-26(30)31-5/h20-25,27H,8-19H2,1-7H3/t20-,21+,22-,23+,24+,25+,27+,28+,29-/m0/s1
- InChI Key
- RKNVOTKYHVSSQK-RUSPJERRSA-N
- Formula
- C29H52O3Si
- SMILES
-
CC[Si](C)(C)OC1CC2CCCCC2(C)C2C
CC3(C)C(C(C)CCC(=O)OC)CCC3C12 - 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 | 0.7137 | Relay (... Calculated Property | |
| ΔfG° | -62.21 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -951.39 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 126.19 | kJ/mol | Relay (... Calculated Property |
| IE | 8.83 | eV | Relay (... Calculated Property |
| log10WS | -6.68 | Relay (... Calculated Property | |
| logPoct/wat | 7.845 | Crippen Calculated Property | |
| Pc | 259.99 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3188.00; 3188.00] |
|
|
| Inp | 3188.00 | NIST | |
| Inp | 3188.00 | NIST | |
| I | [3714.00; 3714.00] |
|
|
| I | 3714.00 | NIST | |
| I | 3714.00 | NIST | |
| Tboil | 699.61 | K | Relay (... Calculated Property |
| Tc | 978.41 | K | Relay (... Calculated Property |
| Tfus | 382.08 | K | Relay (... Calculated Property |
| Vc | 1.498 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Cholanic acid, 7«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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