Chemical Properties of Benzyl (E)-4-acetylcaffeate, TMS

InChI

InChI=1S/C21H24O5Si/c1-16(22)25-19-12-10-17(14-20(19)26-27(2,3)4)11-13-21(23)24-15-18-8-6-5-7-9-18/h5-14H,15H2,1-4H3/b13-11+

InChI Key

OBWFWGYXOQUFEK-ACCUITESSA-N

Formula

C21H24O5Si

SMILES

CC(=O)Oc1ccc(C=CC(=O)OCc2ccccc2)cc1O[Si](C)(C)C

Molecular Weight¹

384.50

• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	104.45	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.44		Relay (1.0) Calculated Property
logPoct/wat	4.582		Crippen Calculated Property
Inp	[2680.00; 2680.00]
Inp	2680.00		NIST
Inp	2680.00		NIST
Tboil	672.33	K	Relay (1.0) Calculated Property
Tfus	365.25	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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 Benzyl (E)-4-acetylcaffeate, 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.