- InChI
- InChI=1S/C37H72O5Si3/c1-14-43(8,9)40-28-21-22-36(5)27(23-28)24-32(41-44(10,11)15-2)35-30-19-18-29(26(4)17-20-34(38)39-7)37(30,6)33(25-31(35)36)42-45(12,13)16-3/h26-33,35H,14-25H2,1-13H3/t26-,27-,28+,29-,30+,31+,32+,33-,35+,36+,37-/m0/s1
- InChI Key
- QIHGNFRQNAWOFU-MQFFWPEWSA-N
- Formula
- C37H72O5Si3
- SMILES
-
CC[Si](C)(C)OC1CCC2(C)C(C1)CC(
O[Si](C)(C)CC)C1C2CC(O[Si](C)( C)CC)C2(C)C(C(C)CCC(=O)OC)CCC1 2 - Molecular Weight1
- 681.22
- 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 | 0.9360 | Relay (... Calculated Property | |
| ΔfG° | -193.08 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1520.80 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 136.91 | kJ/mol | Relay (... Calculated Property |
| IE | 8.49 | eV | Relay (... Calculated Property |
| log10WS | -7.13 | Relay (... Calculated Property | |
| logPoct/wat | 10.285 | Crippen Calculated Property | |
| Pc | -555.58 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3742.00; 3742.00] |
|
|
| Inp | 3742.00 | NIST | |
| Inp | 3742.00 | NIST | |
| I | [4027.00; 4027.00] |
|
|
| I | 4027.00 | NIST | |
| I | 4027.00 | NIST | |
| Tboil | 760.25 | K | Relay (... Calculated Property |
| Tc | 1044.71 | K | Relay (... Calculated Property |
| Tfus | 359.16 | K | Relay (... Calculated Property |
| Vc | 2.158 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to allo-Cholanic acid, 3«beta»,7«beta»,12«beta»-trihydroxy, 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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