![Pregnan-20-one, 3,11,21-tris[(trimethylsilyl)oxy]-, O-methyloxime, (3«alpha»,5«beta»,11«beta»)-](/cid/72-002-9/Pregnan-20-one-3-11-21-tris-trimethylsilyl-oxy-O-methyloxime-3-alpha-5-beta-11-beta.png "Pregnan-20-one, 3,11,21-tris[(trimethylsilyl)oxy]-, O-methyloxime, (3«alpha»,5«beta»,11«beta»)-")
- InChI
- InChI=1S/C31H61NO4Si3/c1-30-18-17-23(35-38(7,8)9)19-22(30)13-14-24-25-15-16-26(27(32-33-3)21-34-37(4,5)6)31(25,2)20-28(29(24)30)36-39(10,11)12/h22-26,28-29H,13-21H2,1-12H3/t22-,23-,24+,25+,26-,28+,29-,30+,31+/m0/s1
- InChI Key
- LTUTXXUPIPZWMI-GUPMVVFRSA-N
- Formula
- C31H61NO4Si3
- SMILES
-
CON=C(CO[Si](C)(C)C)C1CCC2C3CC
C4CC(O[Si](C)(C)C)CCC4(C)C3C(O [Si](C)(C)C)CC12C - Molecular Weight1
- 596.08
- CAS
- 32206-68-1
- Other Names
-
- 5«beta»-Pregnan-20-one, 3«alpha»,11«beta»,21-tris(trimethylsiloxy)-, O-methyloxime
- 5B-Pregnan-3A,11B,21-triol-20-one, MO 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 | 0.8210 | Relay (... Calculated Property | |
| ΔfG° | 49.03 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1074.31 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 112.75 | kJ/mol | Relay (... Calculated Property |
| IE | 8.44 | eV | Relay (... Calculated Property |
| log10WS | -6.23 | Relay (... Calculated Property | |
| logPoct/wat | 8.549 | Crippen Calculated Property | |
| Pc | -560.80 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2994.00; 3012.00] |
|
|
| Inp | 3012.00 | NIST | |
| Inp | 3009.00 | NIST | |
| Inp | 2994.00 | NIST | |
| Inp | 2994.00 | NIST | |
| Inp | 3010.00 | NIST | |
| Inp | 3009.00 | NIST | |
| Inp | 2994.00 | NIST | |
| Inp | 3012.00 | NIST | |
| Tboil | 721.76 | K | Relay (... Calculated Property |
| Tc | 986.01 | K | Relay (... Calculated Property |
| Tfus | 371.97 | K | Relay (... Calculated Property |
| Vc | 1.896 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
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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