- InChI
- InChI=1S/C34H69NO5Si4/c1-32-20-18-26(38-42(7,8)9)22-25(32)16-17-27-28-19-21-34(40-44(13,14)15,33(28,2)23-29(31(27)32)35-36-3)30(39-43(10,11)12)24-37-41(4,5)6/h25-28,30-31H,16-24H2,1-15H3/b35-29+/t25?,26?,27?,28?,30-,31?,32+,33+,34+/m0/s1
- InChI Key
- XELWYCNVFGIFEQ-PLHDFEIJSA-N
- Formula
- C34H69NO5Si4
- SMILES
-
CON=C1CC2(C)C(CCC2(O[Si](C)(C)
C)C(CO[Si](C)(C)C)O[Si](C)(C)C )C2CCC3CC(O[Si](C)(C)C)CCC3(C) C12 - Molecular Weight1
- 684.26
- Other Names
-
- «beta»-Cortolone, 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.
- 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 | 0.8996 | Relay (1.0) Calculated Property | |
| ΔfG° | -57.74 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1319.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 113.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 9.523 | Crippen Calculated Property | |
| Inp | [3070.00; 3102.00] |
|
|
| Inp | 3096.00 | NIST | |
| Inp | 3102.00 | NIST | |
| Inp | 3070.00 | NIST | |
| Inp | 3079.00 | NIST | |
| Inp | 3095.00 | NIST | |
| Inp | 3095.00 | NIST | |
| Inp | 3080.00 | NIST | |
| Tboil | 747.25 | K | Relay (1.0) Calculated Property |
| Tc | 1002.58 | K | Relay (1.0) Calculated Property |
| Tfus | 359.05 | K | Relay (1.0) Calculated Property |
| Vc | 2.188 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to B-Cortolone 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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