Chemical Properties of Benzoylecgonine-TMS

InChI

InChI=1S/C19H27NO4Si/c1-20-14-10-11-15(20)17(19(22)24-25(2,3)4)16(12-14)23-18(21)13-8-6-5-7-9-13/h5-9,14-17H,10-12H2,1-4H3

InChI Key

XJVQJFLZKCKXME-UHFFFAOYSA-N

Formula

C19H27NO4Si

SMILES

CN1C2CCC1C(C(=O)O[Si](C)(C)C)C(OC(=O)c1ccccc1)C2

Molecular Weight¹

361.51

Other Names

• Benzoylecgonine, o-trimethylsilyl-
• Benzoylecgonine, trimethylsilyl ester

• 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
logPoct/wat	3.073		Crippen Calculated Property
Inp	[2323.20; 2323.20]
Inp	2323.20		NIST
Inp	2323.20		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, 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 Benzoylecgonine-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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