- InChI
- InChI=1S/C28H50O3Si/c1-19(8-13-26(29)30-4)23-11-12-24-22-10-9-20-18-21(31-32(5,6)7)14-16-27(20,2)25(22)15-17-28(23,24)3/h19-25H,8-18H2,1-7H3/t19?,20-,21+,22?,23?,24?,25?,27?,28?/m0/s1
- InChI Key
- MMCLGKIAEUXBCF-WFDHFQHDSA-N
- Formula
- C28H50O3Si
- SMILES
-
COC(=O)CCC(C)C1CCC2C3CCC4CC(O[
Si](C)(C)C)CCC4(C)C3CCC12C - Molecular Weight1
- 462.78
- Other Names
-
- 5-«beta»-Cholanoic acid, 3-«beta»-hydroxy, methyl ester, 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 | 0.6869 | Relay (1.0) Calculated Property | |
| ΔfG° | -64.29 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -930.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 124.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.92 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.455 | Crippen Calculated Property | |
| Pc | 129.60 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3087.00; 3087.00] |
|
|
| Inp | 3087.00 | NIST | |
| Inp | 3087.00 | NIST | |
| Tboil | 694.19 | K | Relay (1.0) Calculated Property |
| Tc | 961.85 | K | Relay (1.0) Calculated Property |
| Tfus | 390.19 | K | Relay (1.0) Calculated Property |
| Vc | 1.463 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3-«beta»-Hydroxy-5-«beta»-cholanoic acid, MeTMS.
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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