Chemical Properties of Chalcone (CAS 94-41-7)

InChI

InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H

InChI Key

DQFBYFPFKXHELB-UHFFFAOYSA-N

Formula

C15H12O

SMILES

O=C(C=Cc1ccccc1)c1ccccc1

Molecular Weight¹

208.26

CAS

94-41-7

Other Names

• 1,3-Diphenyl-1-propen-3-one
• 1,3-Diphenyl-2-propen-1-one
• 1,3-Diphenyl-2-propenone
• 1,3-Diphenylpropenone
• 1-Benzoyl-2-phenylethene
• 1-Benzoyl-2-phenylethylene
• 1-Phenyl-2-benzoylethylene
• 2-Benzalacetophenone
• 2-Benzylideneacetophenone
• 2-Propen-1-one, 1,3-diphenyl-
• 3-Phenylacrylophenone
• Acrylophenone, 3-phenyl-
• Benzalacetophenone
• Benzylidenacetophenone
• Benzylideneacetophenone
• Chalkone
• Cinnamophenone
• NSC 26612
• Phenyl 2-phenylvinyl ketone
• Phenyl styryl ketone
• Styryl phenyl ketone
• «alpha»-Benzylideneacetophenone
• «beta»-Benzoylstyrene
• «beta»-Phenylacrylophenone
• «omega»-Benzylideneacetophenone

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.4831		Relay (1.0) Calculated Property
ΔcH°solid	-7626.20	kJ/mol	NIST
ΔfG°	251.54	kJ/mol	Joback Calculated Property
ΔfH°gas	113.18	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-24.00	kJ/mol	NIST
ΔfusH°	24.49	kJ/mol	Joback Calculated Property
ΔvapH°	89.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
log10WS	-4.17		Relay (1.0) Calculated Property
logPoct/wat	3.583		Crippen Calculated Property
McVol	171.960	ml/mol	McGowan Calculated Property
Pc	2826.33	kPa	Joback Calculated Property
Inp	[1970.60; 1970.60]
Inp	1970.60		NIST
Inp	1970.60		NIST
Tboil	605.08	K	Relay (1.0) Calculated Property
Tc	869.98	K	Relay (1.0) Calculated Property
Tfus	[329.00; 329.65]	K
Tfus	329.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	329.00 ± 4.00	K	NIST
Vc	0.620	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.10; 514.58]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-8.53800e+01
Coefficient B			1.26300e+00
Coefficient C			-9.19700e-04
Coefficient D			2.56660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.10	J/mol×K	273.00	Calculated Property
Cp,gas	257.70	J/mol×K	353.78	Calculated Property
Cp,gas	310.85	J/mol×K	434.56	Calculated Property
Cp,gas	356.37	J/mol×K	515.33	Calculated Property
Cp,gas	395.06	J/mol×K	596.11	Calculated Property
Cp,gas	427.74	J/mol×K	676.89	Calculated Property
Cp,gas	455.22	J/mol×K	757.67	Calculated Property
Cp,gas	478.32	J/mol×K	838.44	Calculated Property
Cp,gas	497.83	J/mol×K	919.22	Calculated Property
Cp,gas	514.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030782; 0.0001631]	Pa×s	[329.32; 634.36]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.18932e+01
Coefficient B			2.01211e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			329.32
Temperature range, max.			634.36
η	0.0030782	Pa×s	329.32	Calculated Property
η	0.0017406	Pa×s	363.22	Calculated Property
η	0.0010848	Pa×s	397.11	Calculated Property
η	0.0007283	Pa×s	431.00	Calculated Property
η	0.0005182	Pa×s	464.90	Calculated Property
η	0.0003862	Pa×s	498.79	Calculated Property
η	0.0002988	Pa×s	532.68	Calculated Property
η	0.0002383	Pa×s	566.58	Calculated Property
η	0.0001950	Pa×s	600.47	Calculated Property
η	0.0001631	Pa×s	634.36	Calculated Property

Similar Compounds

Find more compounds similar to Chalcone.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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