- InChI
- InChI=1S/C24H42N2O3Si/c1-23-13-12-17(29-30(5,6)7)14-16(23)8-9-18-19-10-11-21(26-28-4)24(19,2)15-20(22(18)23)25-27-3/h16-19,22H,8-15H2,1-7H3/b25-20+,26-21+/t16-,17-,18?,19?,22?,23+,24+/m0/s1
- InChI Key
- CZAVIQKBQLKTIH-OUBBBTIISA-N
- Formula
- C24H42N2O3Si
- SMILES
-
CON=C1CC2(C)C(=NOC)CCC2C2CCC3C
C(O[Si](C)(C)C)CCC3(C)C12 - Molecular Weight1
- 434.69
- Other Names
-
- 11-oxoetiocholanolone, 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 | 0.7130 | Relay (1.0) Calculated Property | |
| ΔfG° | 202.87 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -480.89 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 105.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.21 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.864 | Crippen Calculated Property | |
| Pc | 361.00 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2601.00; 2656.00] |
|
|
| Inp | 2656.00 | NIST | |
| Inp | 2627.00 | NIST | |
| Inp | 2630.00 | NIST | |
| Inp | 2610.00 | NIST | |
| Inp | 2632.00 | NIST | |
| Inp | 2636.00 | NIST | |
| Inp | 2610.00 | NIST | |
| Inp | 2646.00 | NIST | |
| Inp | 2601.00 | NIST | |
| Inp | 2601.00 | NIST | |
| Inp | 2627.00 | NIST | |
| Inp | 2610.00 | NIST | |
| Inp | 2656.00 | NIST | |
| Tboil | 669.50 | K | Relay (1.0) Calculated Property |
| Tc | 938.80 | K | Relay (1.0) Calculated Property |
| Tfus | 378.43 | K | Relay (1.0) Calculated Property |
| Vc | 1.307 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 11-Ketoetiocholanolone 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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