Chemical Properties of 3-Hydroxykynurenic acid, TMS

InChI

InChI=1S/C19H31NO4Si3/c1-25(2,3)22-17-14-12-10-11-13-15(14)20-16(18(17)23-26(4,5)6)19(21)24-27(7,8)9/h10-13H,1-9H3

InChI Key

MYDHGOQGGNWZHZ-UHFFFAOYSA-N

Formula

C19H31NO4Si3

SMILES

C[Si](C)(C)OC(=O)c1nc2ccccc2c(O[Si](C)(C)C)c1O[Si](C)(C)C

Molecular Weight¹

421.71

• 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	0.8485		Relay (1.0) Calculated Property
ΔfG°	-197.63	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-897.52	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	86.80	kJ/mol	Relay (1.0) Calculated Property
IE	8.52	eV	Relay (1.0) Calculated Property
log10WS	-4.27		Relay (1.0) Calculated Property
logPoct/wat	5.654		Crippen Calculated Property
Pc	455.53	kPa	Relay (1.0-beta) Calculated Property
Inp	[2377.00; 2377.00]
Inp	2377.00		NIST
Inp	2377.00		NIST
Tboil	640.42	K	Relay (1.0) Calculated Property
Tc	898.64	K	Relay (1.0) Calculated Property
Tfus	358.37	K	Relay (1.0) Calculated Property
Vc	1.323	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3-Hydroxykynurenic acid, 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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