- InChI
- InChI=1S/C30H50O3Si2/c1-21(10-15-28(31)33-35(7,8)9)25-13-14-26-24-12-11-22-20-23(32-34(4,5)6)16-18-29(22,2)27(24)17-19-30(25,26)3/h11-12,16,20-21,24-27H,10,13-15,17-19H2,1-9H3/t21?,24?,25-,26?,27?,29+,30-/m0/s1
- InChI Key
- QZQZVCPKQMCPPO-UROYWQNLSA-N
- Formula
- C30H50O3Si2
- SMILES
-
CC(CCC(=O)O[Si](C)(C)C)C1CCC2C
3C=CC4=CC(O[Si](C)(C)C)=CCC4(C )C3CCC12C - Molecular Weight1
- 514.89
- Other Names
-
- 3-oxo-4,6-chol-24-oate, 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 | 0.7241 | Relay (1.0) Calculated Property | |
| ΔfG° | 36.21 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -869.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 121.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.23 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.94 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.481 | Crippen Calculated Property | |
| Pc | -212.31 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 3270.00 | NIST | |
| Tboil | 680.49 | K | Relay (1.0) Calculated Property |
| Tc | 957.56 | K | Relay (1.0) Calculated Property |
| Tfus | 391.33 | K | Relay (1.0) Calculated Property |
| Vc | 1.603 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-oxo-4,6-chol-24-oate.
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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