- InChI
- InChI=1S/C36H68O3Si3/c1-26(25-37-40(5,6)7)15-14-16-27(2)30-17-18-31-34-32(20-22-36(30,31)4)35(3)21-19-29(38-41(8,9)10)23-28(35)24-33(34)39-42(11,12)13/h24,26-27,29-32H,14-23,25H2,1-13H3/t26?,27-,29+,30-,31?,32?,35+,36-/m0/s1
- InChI Key
- ISXGQPKTFZXOKD-ZRSSOKGFSA-N
- Formula
- C36H68O3Si3
- SMILES
-
CC(CCCC(C)C1CCC2C3=C(O[Si](C)(
C)C)C=C4CC(O[Si](C)(C)C)CCC4(C )C3CCC21C)CO[Si](C)(C)C - Molecular Weight1
- 633.18
- Other Names
-
- 27-Hydroxy-7-oxo-cholesterol, TMS
- 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.
- 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 | 0.8601 | Relay (... Calculated Property | |
| ΔfG° | 75.34 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1115.00 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 124.15 | kJ/mol | Relay (... Calculated Property |
| IE | 8.14 | eV | Relay (... Calculated Property |
| log10WS | -8.06 | Relay (... Calculated Property | |
| logPoct/wat | 11.179 | Crippen Calculated Property | |
| Pc | -785.71 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3710.00; 3789.00] |
|
|
| Inp | 3789.00 | NIST | |
| Inp | 3710.00 | NIST | |
| Tboil | 733.49 | K | Relay (... Calculated Property |
| Tc | 986.43 | K | Relay (... Calculated Property |
| Tfus | 349.04 | K | Relay (... Calculated Property |
| Vc | 2.078 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 5-Cholesten-3-«beta»,27-diol-7-one, TMS.
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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