Chemical Properties of Scopoletin, tert-butyldimethylsilyl ether

InChI

InChI=1S/C16H22O4Si/c1-16(2,3)21(5,6)20-14-10-12-11(9-13(14)18-4)7-8-15(17)19-12/h7-10H,1-6H3

InChI Key

DMFWNSMRZNRZKR-UHFFFAOYSA-N

Formula

C16H22O4Si

SMILES

COc1cc2ccc(=O)oc2cc1O[Si](C)(C)C(C)(C)C

Molecular Weight¹

306.43

Other Names

• Scopoletin, tbdms derivative

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-3.88		Relay (1.0) Calculated Property
logPoct/wat	4.186		Crippen Calculated Property
Inp	[2339.90; 2339.90]
Inp	2339.90		NIST
Inp	2339.90		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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 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 Scopoletin, tert-butyldimethylsilyl ether.

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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