- InChI
- InChI=1S/C34H66O5Si3/c1-23(14-17-31(35)36-4)26-15-16-27-32-28(22-30(34(26,27)3)39-42(11,12)13)33(2)19-18-25(37-40(5,6)7)20-24(33)21-29(32)38-41(8,9)10/h23-30,32H,14-22H2,1-13H3/t23-,24-,25-,26-,27+,28+,29+,30+,32+,33+,34-/m0/s1
- InChI Key
- DQKFOBXAKZGIPX-QBPZRYSZSA-N
- Formula
- C34H66O5Si3
- SMILES
-
COC(=O)CCC(C)C1CCC2C3C(O[Si](C
)(C)C)CC4CC(O[Si](C)(C)C)CCC4( C)C3CC(O[Si](C)(C)C)C12C - Molecular Weight1
- 639.14
- Other Names
-
- 3«alpha»,7«beta»,12«alpha»-Trihydroxy-5«alpha»-cholanic acid, 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.
- I : 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 | 0.8512 | Relay (... Calculated Property | |
| ΔfG° | -204.11 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1461.84 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 129.95 | kJ/mol | Relay (... Calculated Property |
| IE | 8.80 | eV | Relay (... Calculated Property |
| log10WS | -6.79 | Relay (... Calculated Property | |
| logPoct/wat | 9.115 | Crippen Calculated Property | |
| Pc | -766.82 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3262.00; 3262.00] |
|
|
| Inp | 3262.00 | NIST | |
| Inp | 3262.00 | NIST | |
| Inp | 3262.00 | NIST | |
| I | [3524.00; 3524.00] |
|
|
| I | 3524.00 | NIST | |
| I | 3524.00 | NIST | |
| Tboil | 735.91 | K | Relay (... Calculated Property |
| Tc | 1012.66 | K | Relay (... Calculated Property |
| Tfus | 374.36 | K | Relay (... Calculated Property |
| Vc | 2.032 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to allo-Cholanic acid, 3«alpha»,7«beta»,12«alpha»-trihydroxy, Me-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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