- InChI
- InChI=1S/C33H62O4Si2/c1-11-38(7,8)36-25-19-20-32(4)24(21-25)14-15-26-28-17-16-27(23(3)13-18-31(34)35-6)33(28,5)30(22-29(26)32)37-39(9,10)12-2/h23-30H,11-22H2,1-10H3/t23-,24+,25-,26+,27-,28+,29+,30+,32+,33-/m0/s1
- InChI Key
- LNGHMHTXKIMWLA-NWMPLLALSA-N
- Formula
- C33H62O4Si2
- SMILES
-
CC[Si](C)(C)OC1CCC2(C)C(CCC3C2
CC(O[Si](C)(C)CC)C2(C)C(C(C)CC C(=O)OC)CCC32)C1 - Molecular Weight1
- 579.01
- 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 | 0.8260 | Relay (... Calculated Property | |
| ΔfG° | -126.10 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1225.04 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 133.11 | kJ/mol | Relay (... Calculated Property |
| IE | 8.66 | eV | Relay (... Calculated Property |
| log10WS | -6.84 | Relay (... Calculated Property | |
| logPoct/wat | 9.065 | Crippen Calculated Property | |
| Pc | -177.21 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 3386.00 | NIST | |
| I | 3718.00 | NIST | |
| Tboil | 731.24 | K | Relay (... Calculated Property |
| Tc | 1013.38 | K | Relay (... Calculated Property |
| Tfus | 362.42 | K | Relay (... Calculated Property |
| Vc | 1.829 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to allo-Cholanic acid, 3«alpha»,12«alpha»-dihydroxy, 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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