Chemical Properties of Kynurenine, TMS

InChI

InChI=1S/C22H44N2O3Si4/c1-28(2,3)23-19-16-14-13-15-18(19)21(26-30(7,8)9)17-20(24-29(4,5)6)22(25)27-31(10,11)12/h13-17,20,23-24H,1-12H3/b21-17-

InChI Key

BKICAIFXCAVFFC-FXBPSFAMSA-N

Formula

C22H44N2O3Si4

SMILES

C[Si](C)(C)Nc1ccccc1C(=CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C

Molecular Weight¹

496.94

• 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	0.8449		Relay (... Calculated Property
ΔfG°	-12.84	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-985.76	kJ/mol	Relay (... Calculated Property
ΔvapH°	97.53	kJ/mol	Relay (... Calculated Property
IE	8.15	eV	Relay (... Calculated Property
log10WS	-4.12		Relay (... Calculated Property
logPoct/wat	6.297		Crippen Calculated Property
Pc	11.49	kPa	Relay (... Calculated Property ⚠️
Inp	[2186.00; 2186.00]
Inp	2186.00		NIST
Inp	2186.00		NIST
Tboil	619.47	K	Relay (... Calculated Property
Tc	874.67	K	Relay (... Calculated Property
Tfus	351.43	K	Relay (... Calculated Property
Vc	1.568	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Kynurenine, 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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