- InChI
- InChI=1S/C34H66O9Si6/c1-44(2,3)38-27-21-19-26(23-28(27)39-45(4,5)6)20-22-31(35)37-32-29(40-46(7,8)9)24-34(43-49(16,17)18,33(36)42-48(13,14)15)25-30(32)41-47(10,11)12/h19-23,29-30,32H,24-25H2,1-18H3/b22-20+/t29-,30-,32-,34+/m1/s1
- InChI Key
- TVNYJEUSYBSSPM-UYAFOJLTSA-N
- Formula
- C34H66O9Si6
- SMILES
-
C[Si](C)(C)OC(=O)C1(O[Si](C)(C
)C)CC(O[Si](C)(C)C)C(OC(=O)C=C c2ccc(O[Si](C)(C)C)c(O[Si](C)( C)C)c2)C(O[Si](C)(C)C)C1 - Molecular Weight1
- 787.40
- 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 | 1.1667 | Relay (1.0) Calculated Property | |
| ΔfG° | -675.26 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -2226.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 108.09 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.77 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.11 | Relay (1.0) Calculated Property | |
| logPoct/wat | 9.241 | Crippen Calculated Property | |
| Pc | -1355.94 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [3189.00; 3189.00] |
|
|
| Inp | 3189.00 | NIST | |
| Inp | 3189.00 | NIST | |
| Tboil | 747.95 | K | Relay (1.0) Calculated Property |
| Tc | 957.62 | K | Relay (1.0) Calculated Property |
| Tfus | 336.44 | K | Relay (1.0) Calculated Property |
| Vc | 2.448 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Caffeoylquinic acid, 4-trans-, 6TMS.
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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