- InChI
- InChI=1S/C31H54O5Si2/c1-20(11-14-28(33)34-4)23-12-13-24-29-25(19-27(31(23,24)3)36-38(8,9)10)30(2)16-15-22(32)17-21(30)18-26(29)35-37(5,6)7/h17,20,23-27,29H,11-16,18-19H2,1-10H3/t20-,23-,24?,25?,26-,27+,29?,30+,31-/m0/s1
- InChI Key
- ZMFJVSCTNSUNLT-CGPUBFPPSA-N
- Formula
- C31H54O5Si2
- SMILES
-
COC(=O)CCC(C)C1CCC2C3C(O[Si](C
)(C)C)CC4=CC(=O)CCC4(C)C3CC(O[ Si](C)(C)C)C12C - Molecular Weight1
- 562.93
- Other Names
-
- 7-«alpha»,12-«alpha»-Dihydroxy-3-keto-4-cholenoic acid, MeTMS
- 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 | 0.7964 | Relay (... Calculated Property | |
| ΔfG° | -205.41 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1213.13 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 132.40 | kJ/mol | Relay (... Calculated Property |
| IE | 8.68 | eV | Relay (... Calculated Property |
| log10WS | -5.93 | Relay (... Calculated Property | |
| logPoct/wat | 7.384 | Crippen Calculated Property | |
| Pc | -238.72 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3345.00; 3346.00] |
|
|
| Inp | 3345.00 | NIST | |
| Inp | 3346.00 | NIST | |
| Tboil | 727.95 | K | Relay (... Calculated Property |
| Tc | 1004.34 | K | Relay (... Calculated Property |
| Tfus | 381.54 | K | Relay (... Calculated Property |
| Vc | 1.714 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 7-«alpha»,12«alpha»-dihydroxy-3-keto-4-cholenoate, 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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