- InChI
- InChI=1S/C31H61NO4Si3/c1-29-18-15-24(35-38(7,8)9)21-23(29)13-14-25-26(29)16-19-30(2)27(25)17-20-31(30,36-39(10,11)12)28(32-33-3)22-34-37(4,5)6/h23-27H,13-22H2,1-12H3/t23-,24-,25?,26?,27?,29+,30+,31+/m0/s1
- InChI Key
- ZDGFYSBILJZZFV-ALDOAKTFSA-N
- Formula
- C31H61NO4Si3
- SMILES
-
CON=C(CO[Si](C)(C)C)C1(O[Si](C
)(C)C)CCC2C3CCC4CC(O[Si](C)(C) C)CCC4(C)C3CCC21C - Molecular Weight1
- 596.08
- 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.
- 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 | 0.8146 | Relay (1.0) Calculated Property | |
| ΔfG° | 27.54 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1069.80 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 112.58 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.53 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.38 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.693 | Crippen Calculated Property | |
| Inp | 2880.00 | NIST | |
| Tboil | 721.95 | K | Relay (1.0) Calculated Property |
| Tc | 981.94 | K | Relay (1.0) Calculated Property |
| Tfus | 368.53 | K | Relay (1.0) Calculated Property |
| Vc | 1.905 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3A,17A,21-Trihydroxy-5B-pregnan-20-one, MO 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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