Chemical Properties of Quercetin (5TMS)

InChI

InChI=1S/C30H50O7Si5/c1-38(2,3)33-22-19-25-27(26(20-22)36-41(10,11)12)28(31)30(37-42(13,14)15)29(32-25)21-16-17-23(34-39(4,5)6)24(18-21)35-40(7,8)9/h16-20H,1-15H3

InChI Key

VISLTJDFZRIFEA-UHFFFAOYSA-N

Formula

C30H50O7Si5

SMILES

C[Si](C)(C)Oc1cc(O[Si](C)(C)C)c2c(=O)c(O[Si](C)(C)C)c(-c3ccc(O[Si](C)(C)C)c(O[Si](C)(C)C)c3)oc2c1

Molecular Weight¹

663.14

• 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.
• 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	1.1942		Relay (1.0) Calculated Property
ΔfG°	-428.01	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1473.23	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	111.33	kJ/mol	Relay (1.0) Calculated Property
IE	8.30	eV	Relay (1.0) Calculated Property
log10WS	-7.31		Relay (1.0) Calculated Property
logPoct/wat	9.529		Crippen Calculated Property
Inp	[3164.00; 3164.00]
Inp	3164.00		NIST
Inp	3164.00		NIST
Tboil	759.45	K	Relay (1.0) Calculated Property
Tc	1035.83	K	Relay (1.0) Calculated Property
Tfus	387.10	K	Relay (1.0) Calculated Property
Vc	2.081	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Quercetin (5TMS).

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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