Chemical Properties of 2-(4-Methoxyphenethyl)-4H-chromen-4-one (CAS 92911-82-5)

InChI

InChI=1S/C18H16O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-7,9-10,12H,8,11H2,1H3

InChI Key

ZQBJPQZBIGVILA-UHFFFAOYSA-N

Formula

C18H16O3

SMILES

COc1ccc(CCc2cc(=O)c3ccccc3o2)cc1

Molecular Weight¹

280.32

CAS

92911-82-5

Other Names

• 4H-1-Benzopyran-4-one, 2-[2-(4-methoxyphenyl)ethyl]-
• 2-[2-(4-Methoxyphenyl)ethyl]chromone
• Chromone, 2-[2-(4-methoxyphenyl)ethyl]

• 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.
• McVol : McGowan's characteristic volume (ml/mol).
• 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	0.7296		Relay (1.0) Calculated Property
ΔfG°	2.92	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-185.72	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	124.60	kJ/mol	Relay (1.0) Calculated Property
IE	8.09	eV	Relay (1.0) Calculated Property
log10WS	-4.85		Relay (1.0) Calculated Property
logPoct/wat	3.587		Crippen Calculated Property
McVol	215.110	ml/mol	McGowan Calculated Property
Pc	2205.80	kPa	Relay (1.0-beta) Calculated Property
Inp	[2545.00; 2545.00]
Inp	2545.00		NIST
Inp	2545.00		NIST
Tboil	701.66	K	Relay (1.0) Calculated Property
Tc	952.75	K	Relay (1.0) Calculated Property
Tfus	383.44	K	Relay (1.0) Calculated Property
Vc	0.807	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-(4-Methoxyphenethyl)-4H-chromen-4-one.

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
• McGowan Method
• NIST Webbook

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