- InChI
- InChI=1S/C36H70O4Si3/c1-13-41(7,8)38-28-20-22-35(5)27(24-28)25-32(39-42(9,10)14-2)34-30-18-17-29(36(30,6)23-21-31(34)35)26(4)16-19-33(37)40-43(11,12)15-3/h26-32,34H,13-25H2,1-12H3/t26?,27?,28-,29?,30?,31?,32+,34?,35?,36?/m0/s1
- InChI Key
- NMSWWFYXIZYFHL-BXRCJTNPSA-N
- Formula
- C36H70O4Si3
- SMILES
-
CC[Si](C)(C)OC(=O)CCC(C)C1CCC2
C3C(O[Si](C)(C)CC)CC4CC(O[Si]( C)(C)CC)CCC4(C)C3CCC12C - Molecular Weight1
- 651.20
- 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.
- 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 | 0.9195 | Relay (1.0) Calculated Property | |
| ΔfG° | -130.07 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1403.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 132.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.65 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 10.660 | Crippen Calculated Property | |
| Inp | [3498.00; 3498.00] |
|
|
| Inp | 3498.00 | NIST | |
| Inp | 3498.00 | NIST | |
| Tboil | 752.12 | K | Relay (1.0) Calculated Property |
| Tc | 1030.42 | K | Relay (1.0) Calculated Property |
| Tfus | 367.82 | K | Relay (1.0) Calculated Property |
| Vc | 2.098 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3«alpha»,7«beta»-dihydroxy-5«beta»-cholan-24-oic acid, DMESI.
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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