- InChI
- InChI=1S/C30H60O3Si3/c1-21(31-34(4,5)6)24-15-16-25-23-14-13-22-19-27(32-35(7,8)9)28(33-36(10,11)12)20-30(22,3)26(23)17-18-29(24,25)2/h21-28H,13-20H2,1-12H3/t21?,22?,23?,24-,25?,26?,27?,28?,29-,30+/m0/s1
- InChI Key
- KXOPUEFDTRWMJL-LVILERSFSA-N
- Formula
- C30H60O3Si3
- SMILES
-
CC(O[Si](C)(C)C)C1CCC2C3CCC4CC
(O[Si](C)(C)C)C(O[Si](C)(C)C)C C4(C)C3CCC12C - 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 | 0.6829 | Relay (... Calculated Property | |
| ΔfG° | -16.57 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1089.19 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 110.80 | kJ/mol | Relay (... Calculated Property |
| IE | 8.91 | eV | Relay (... Calculated Property |
| log10WS | -7.02 | Relay (... Calculated Property | |
| logPoct/wat | 8.935 | Crippen Calculated Property | |
| Pc | -330.14 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2899.00; 2899.00] |
|
|
| Inp | 2899.00 | NIST | |
| Inp | 2899.00 | NIST | |
| Tboil | 702.77 | K | Relay (... Calculated Property |
| Tc | 949.53 | K | Relay (... Calculated Property |
| Tfus | 379.27 | K | Relay (... Calculated Property |
| Vc | 1.830 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Pregnan-2,3,20-triol, MeTMS, # 1.
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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