- InChI
- InChI=1S/C34H66O5Si3/c1-23(14-19-31(35)36-4)25-17-18-26-24-15-16-28-32(39-42(11,12)13)29(37-40(5,6)7)22-30(38-41(8,9)10)34(28,3)27(24)20-21-33(25,26)2/h23-30,32H,14-22H2,1-13H3/t23-,24?,25-,26?,27?,28?,29?,30?,32?,33-,34-/m0/s1
- InChI Key
- KTNXXVNSEQTOOY-KTWMTLLBSA-N
- Formula
- C34H66O5Si3
- SMILES
-
COC(=O)CCC(C)C1CCC2C3CCC4C(O[S
i](C)(C)C)C(O[Si](C)(C)C)CC(O[ Si](C)(C)C)C4(C)C3CCC12C - Molecular Weight1
- 639.14
- 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 | 0.8463 | Relay (... Calculated Property | |
| ΔfG° | -220.56 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1461.09 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 131.45 | kJ/mol | Relay (... Calculated Property |
| IE | 8.84 | eV | Relay (... Calculated Property |
| log10WS | -7.03 | Relay (... Calculated Property | |
| logPoct/wat | 9.115 | Crippen Calculated Property | |
| Pc | -765.38 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [3464.00; 3464.00] |
|
|
| Inp | 3464.00 | NIST | |
| Inp | 3464.00 | NIST | |
| Tboil | 738.07 | K | Relay (... Calculated Property |
| Tc | 1008.91 | K | Relay (... Calculated Property |
| Tfus | 376.64 | K | Relay (... Calculated Property |
| Vc | 2.029 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Cholanoic acid, 1,3,4-trihydroxy, 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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