Chemical Properties of 2-Quinolinecarboxylic acid, 4-[(trimethylsilyl)oxy]-, trimethylsilyl ester (CAS 36972-84-6)

InChI

InChI=1S/C16H23NO3Si2/c1-21(2,3)19-15-11-14(16(18)20-22(4,5)6)17-13-10-8-7-9-12(13)15/h7-11H,1-6H3

InChI Key

UWPAYSHAYKTMBD-UHFFFAOYSA-N

Formula

C16H23NO3Si2

SMILES

C[Si](C)(C)OC(=O)c1cc(O[Si](C)(C)C)c2ccccc2n1

Molecular Weight¹

333.53

CAS

36972-84-6

Other Names

• Kynurenic acid (2TMS)
• Kynurenic acid di-TMS
• Trimethylsilyl 4-[(trimethylsilyl)oxy]-2-quinolinecarboxylate
• Kynurenic acid, trimethylsilyl ether, trimethylsilyl ester
• Kinurenic acid, bis-TMS
• Kynurenic acid, TMS
• Kynurenic acid, 2tms derivative

• 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	0.7229		Relay (1.0) Calculated Property
ΔfG°	-108.03	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-646.55	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	87.34	kJ/mol	Relay (1.0) Calculated Property
IE	8.54	eV	Relay (1.0) Calculated Property
log10WS	-4.00		Relay (1.0) Calculated Property
logPoct/wat	4.440		Crippen Calculated Property
Pc	1129.80	kPa	Relay (1.0-beta) Calculated Property
Inp	[2059.00; 2093.00]
Inp	2093.00		NIST
Inp	2059.00		NIST
Inp	2078.80		NIST
Tboil	623.94	K	Relay (1.0) Calculated Property
Tc	865.21	K	Relay (1.0) Calculated Property
Tfus	372.25	K	Relay (1.0) Calculated Property
Vc	1.025	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-Quinolinecarboxylic acid, 4-[(trimethylsilyl)oxy]-, trimethylsilyl ester.

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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