- InChI
- InChI=1S/C33H62O4Si2/c1-11-38(7,8)36-25-17-19-32(4)24(21-25)22-29(37-39(9,10)12-2)31-27-15-14-26(23(3)13-16-30(34)35-6)33(27,5)20-18-28(31)32/h23-29,31H,11-22H2,1-10H3/t23-,24-,25+,26-,27+,28+,29+,31+,32+,33-/m0/s1
- InChI Key
- HBVFSTTUJXVCFB-HTXRTVHSSA-N
- Formula
- C33H62O4Si2
- SMILES
-
CC[Si](C)(C)OC1CCC2(C)C(C1)CC(
O[Si](C)(C)CC)C1C2CCC2(C)C(C(C )CCC(=O)OC)CCC12 - 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.
- 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 | 0.8294 | Relay (1.0) Calculated Property | |
| ΔfG° | -125.58 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1237.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 133.38 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.64 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 9.065 | Crippen Calculated Property | |
| Inp | [3581.00; 3581.00] |
|
|
| Inp | 3581.00 | NIST | |
| Inp | 3581.00 | NIST | |
| I | [4049.00; 4049.00] |
|
|
| I | 4049.00 | NIST | |
| I | 4049.00 | NIST | |
| Tboil | 729.21 | K | Relay (1.0) Calculated Property |
| Tc | 1012.00 | K | Relay (1.0) Calculated Property |
| Tfus | 378.95 | K | Relay (1.0) Calculated Property |
| Vc | 1.834 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to allo-Cholanic acid, 3«beta»,7«beta»-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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