- InChI
- InChI=1S/C37H68O5Si3/c1-26(15-14-16-27(35(38)39-4)25-40-43(5,6)7)30-17-18-31-34-32(20-22-37(30,31)3)36(2)21-19-29(41-44(8,9)10)23-28(36)24-33(34)42-45(11,12)13/h19,23,26-27,30-34H,14-18,20-22,24-25H2,1-13H3/t26?,27?,30-,31?,32?,33-,34?,36+,37-/m0/s1
- InChI Key
- PNDACKMIURVWFG-QADRVDMRSA-N
- Formula
- C37H68O5Si3
- SMILES
-
COC(=O)C(CCCC(C)C1CCC2C3C(O[Si
](C)(C)C)CC4=CC(O[Si](C)(C)C)= CCC4(C)C3CCC12C)CO[Si](C)(C)C - Molecular Weight1
- 677.19
- 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 | 0.9295 | Relay (... Calculated Property | |
| ΔfG° | -120.60 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1406.94 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 139.09 | kJ/mol | Relay (... Calculated Property |
| IE | 8.59 | eV | Relay (... Calculated Property |
| log10WS | -7.51 | Relay (... Calculated Property | |
| logPoct/wat | 10.188 | Crippen Calculated Property | |
| Pc | -958.84 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 3800.00 | NIST | |
| Tboil | 744.36 | K | Relay (... Calculated Property |
| Tc | 1017.69 | K | Relay (... Calculated Property |
| Tfus | 378.94 | K | Relay (... Calculated Property |
| Vc | 2.130 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
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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