- InChI
- InChI=1S/C30H60O3Si3/c1-29-18-16-23(32-35(6,7)8)20-22(29)12-13-24-25-14-15-27(30(25,2)19-17-26(24)29)28(33-36(9,10)11)21-31-34(3,4)5/h22-28H,12-21H2,1-11H3/t22-,23-,24?,25?,26?,27-,28+,29+,30+/m0/s1
- InChI Key
- PCDMVFRHMJMCFX-KPQWWESTSA-N
- Formula
- C30H60O3Si3
- SMILES
-
CC12CCC(O[Si](C)(C)C)CC1CCC1C2
CCC2(C)C(C(CO[Si](C)(C)C)O[Si] (C)(C)C)CCC12 - Molecular Weight1
- 553.05
- 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 | 0.7068 | Relay (... Calculated Property | |
| ΔfG° | -12.22 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1088.08 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 111.08 | kJ/mol | Relay (... Calculated Property |
| IE | 8.99 | eV | Relay (... Calculated Property |
| log10WS | -6.94 | Relay (... Calculated Property | |
| logPoct/wat | 8.937 | Crippen Calculated Property | |
| Pc | -323.89 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2999.00; 2999.00] |
|
|
| Inp | 2999.00 | NIST | |
| Inp | 2999.00 | NIST | |
| Tboil | 709.91 | K | Relay (... Calculated Property |
| Tc | 962.08 | K | Relay (... Calculated Property |
| Tfus | 371.79 | K | Relay (... Calculated Property |
| Vc | 1.828 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 5-«beta»-Pregnan-3-«alpha»,20-«alpha»,21-triol, MeTMS.
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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