- InChI
- InChI=1S/C31H51NO3Si/c1-21(10-9-11-22(2)29(33)35-36(6,7)8)26-14-15-27-25-13-12-23-20-24(32-34-5)16-18-30(23,3)28(25)17-19-31(26,27)4/h12-13,20-22,25-28H,9-11,14-19H2,1-8H3/t21?,22?,25?,26-,27?,28?,30+,31-/m0/s1
- InChI Key
- RHOOPPMSFUPZJL-YURFGKIPSA-N
- Formula
- C31H51NO3Si
- SMILES
-
CON=C1C=C2C=CC3C(CCC4(C)C(C(C)
CCCC(C)C(=O)O[Si](C)(C)C)CCC34 )C2(C)CC1 - Molecular Weight1
- 513.83
- Other Names
-
- 3-oxo-4,6-cholestenoate, O-methyloxime-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 | 0.8270 | Relay (1.0) Calculated Property | |
| ΔfG° | 138.73 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -719.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 132.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.82 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.164 | Crippen Calculated Property | |
| Pc | -155.27 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3339.00; 3339.00] |
|
|
| Inp | 3339.00 | NIST | |
| Inp | 3339.00 | NIST | |
| Tboil | 700.56 | K | Relay (1.0) Calculated Property |
| Tc | 979.98 | K | Relay (1.0) Calculated Property |
| Tfus | 397.33 | K | Relay (1.0) Calculated Property |
| Vc | 1.568 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-oxo-4,6-cholesten-26-oate, O-methyloxime-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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