Chemical Properties of Kynurenic acid, tert-butyldimethylsilyl ether, tert-butyldimethylsilyl ester (CAS 959099-53-7)

InChI

InChI=1S/C22H35NO3Si2/c1-21(2,3)27(7,8)25-19-15-18(23-17-14-12-11-13-16(17)19)20(24)26-28(9,10)22(4,5)6/h11-15H,1-10H3

InChI Key

OVYHNSMEEINMQI-UHFFFAOYSA-N

Formula

C22H35NO3Si2

SMILES

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

Molecular Weight¹

417.69

CAS

959099-53-7

Other Names

• tert-Butyl(dimethyl)silyl 4-pyrrol[tert-butyl(dimethyl)silyl]oxymorphoquinoline-2-carboxylate

• 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	0.7935		Relay (1.0) Calculated Property
ΔfG°	-44.92	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-743.77	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	91.01	kJ/mol	Relay (1.0) Calculated Property
IE	8.15	eV	Relay (1.0) Calculated Property
log10WS	-5.28		Relay (1.0) Calculated Property
logPoct/wat	6.781		Crippen Calculated Property
Pc	1187.09	kPa	Relay (1.0-beta) Calculated Property
Inp	[2554.60; 2554.60]
Inp	2554.60		NIST
Inp	2554.60		NIST
Tboil	655.83	K	Relay (1.0) Calculated Property
Tc	939.48	K	Relay (1.0) Calculated Property
Tfus	422.73	K	Relay (1.0) Calculated Property
Vc	1.315	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Kynurenic acid, tert-butyldimethylsilyl ether, tert-butyldimethylsilyl 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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