Chemical Properties of (E)-Caffeic acid, TMS (CAS 67460-53-1)

InChI

InChI=1S/C18H32O4Si3/c1-23(2,3)20-16-12-10-15(14-17(16)21-24(4,5)6)11-13-18(19)22-25(7,8)9/h10-14H,1-9H3/b13-11+

InChI Key

MBIYCWDFSLHMSI-ACCUITESSA-N

Formula

C18H32O4Si3

SMILES

C[Si](C)(C)OC(=O)C=Cc1ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c1

Molecular Weight¹

396.70

CAS

67460-53-1

Other Names

• trans-Caffeic acid, triTMS

• logP_oct/wat : Octanol/Water partition coefficient.
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to (E)-Caffeic 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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