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

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6854		Relay (1.0) Calculated Property
ΔfG°	-183.72	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-756.22	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.46	eV	Relay (1.0) Calculated Property
log10WS	-2.64		Relay (1.0) Calculated Property
logPoct/wat	3.073		Crippen Calculated Property
Pc	942.68	kPa	Relay (1.0-beta) Calculated Property
Inp	[2323.20; 2323.20]
Inp	2323.20		NIST
Inp	2323.20		NIST
Tboil	635.11	K	Relay (1.0) Calculated Property
Tc	900.03	K	Relay (1.0) Calculated Property
Tfus	374.26	K	Relay (1.0) Calculated Property
Vc	1.045	m3/kmol	Relay (1.0) Calculated Property

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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