- InChI
- InChI=1S/C29H52O4Si/c1-19(9-12-26(30)32-5)22-10-11-23-27-24(14-16-29(22,23)3)28(2)15-13-21(33-34(6,7)8)17-20(28)18-25(27)31-4/h19-25,27H,9-18H2,1-8H3/t19-,20?,21+,22-,23+,24+,25+,27+,28+,29-/m0/s1
- InChI Key
- JBDNEAGIZQUFGR-FOSJPWCMSA-N
- Formula
- C29H52O4Si
- SMILES
-
COC(=O)CCC(C)C1CCC2C3C(OC)CC4C
C(O[Si](C)(C)C)CCC4(C)C3CCC12C - Molecular Weight1
- 492.81
- 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 | 0.7272 | Relay (... Calculated Property | |
| ΔfG° | -129.75 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1069.29 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 128.46 | kJ/mol | Relay (... Calculated Property |
| IE | 8.60 | eV | Relay (... Calculated Property |
| log10WS | -5.91 | Relay (... Calculated Property | |
| logPoct/wat | 7.080 | Crippen Calculated Property | |
| Pc | 37.95 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 3319.00 | NIST | |
| Tboil | 704.92 | K | Relay (... Calculated Property |
| Tc | 979.04 | K | Relay (... Calculated Property |
| Tfus | 393.02 | K | Relay (... Calculated Property |
| Vc | 1.532 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3«beta»-Hydroxy-7«beta»-methoxycholanic acid, methyl ester, 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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