- InChI
- InChI=1S/C35H68O9Si6/c1-45(2,3)39-28-23-22-27(24-29(28)40-46(4,5)6)20-19-21-32(36)38-30-25-35(44-50(16,17)18,34(37)43-49(13,14)15)26-31(41-47(7,8)9)33(30)42-48(10,11)12/h19-20,22-24,30-31,33H,21,25-26H2,1-18H3/b20-19+/t30-,31-,33-,35+/m0/s1
- InChI Key
- HPWKLMNWHGHVHX-SZHIFFBKSA-N
- Formula
- C35H68O9Si6
- SMILES
-
C[Si](C)(C)OC(=O)C1(O[Si](C)(C
)C)CC(OC(=O)CC=Cc2ccc(O[Si](C) (C)C)c(O[Si](C)(C)C)c2)C(O[Si] (C)(C)C)C(O[Si](C)(C)C)C1 - Molecular Weight1
- 801.42
- 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 | 1.1718 | Relay (1.0) Calculated Property | |
| ΔfG° | -650.68 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -2238.05 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 112.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 9.632 | Crippen Calculated Property | |
| Pc | -1423.99 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 3190.00 | NIST | |
| Tboil | 753.50 | K | Relay (1.0) Calculated Property |
| Tc | 967.92 | K | Relay (1.0) Calculated Property |
| Tfus | 327.43 | K | Relay (1.0) Calculated Property |
| Vc | 2.494 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 5-Caffeoyl quinic acid, 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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