Chemical Properties of 3-Buten-2-one, 4-(4-hydroxy-3-methoxyphenyl)- (CAS 1080-12-2)

InChI

InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+

InChI Key

AFWKBSMFXWNGRE-ONEGZZNKSA-N

Formula

C11H12O3

SMILES

COc1cc(C=CC(C)=O)ccc1O

Molecular Weight¹

192.21

CAS

1080-12-2

Other Names

• (O)-Dehydroparadol
• (O)-Paradol, dehydro-
• Dehydrozingerone
• Feruloylmethane
• 3-Methoxy-4-hydroxybenzalacetone
• 4-Hydroxy-3-methoxystyryl methyl ketone
• 4-(4-Hydroxy-3-methoxyphenyl)-3-buten-2-one
• Methyl-3-methoxy-4-hydroxy styryl ketone
• MHSK
• 4-Hydroxy-3-methoxybenzylideneacetone
• Dehydro(O)-paradol
• NSC 26613
• NSC 4019
• NSC 44708
• NSC 5316
• Vanillalacetone
• (E)-4-(4-Hydroxy-3-methoxyphenyl)but-3-en-2-one

• ω : Acentric Factor.
• 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_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	0.6563		Relay (... Calculated Property
ΔfG°	-163.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-381.14	kJ/mol	Relay (... Calculated Property
ΔfusH°	26.67	kJ/mol	Joback Calculated Property
ΔvapH°	83.23	kJ/mol	Relay (... Calculated Property
IE	7.86	eV	Relay (... Calculated Property
log10WS	-1.80		Relay (... Calculated Property
logPoct/wat	2.003		Crippen Calculated Property
McVol	151.100	ml/mol	McGowan Calculated Property
Pc	3415.86	kPa	Joback Calculated Property
Inp	[1822.00; 1822.00]
Inp	1822.00		NIST
Inp	1822.00		NIST
Tboil	580.68	K	Relay (... Calculated Property
Tc	797.69	K	Relay (... Calculated Property
Tfus	384.06	K	Relay (... Calculated Property
Vc	0.523	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[375.57; 437.40]	J/mol×K	[643.81; 873.35]
Cp,gas	375.57	J/mol×K	643.81	Joback Calculated Property
Cp,gas	387.55	J/mol×K	682.07	Joback Calculated Property
Cp,gas	398.75	J/mol×K	720.32	Joback Calculated Property
Cp,gas	409.25	J/mol×K	758.58	Joback Calculated Property
Cp,gas	419.14	J/mol×K	796.84	Joback Calculated Property
Cp,gas	428.50	J/mol×K	835.10	Joback Calculated Property
Cp,gas	437.40	J/mol×K	873.35	Joback Calculated Property
η	[0.0000207; 0.0005083]	Pa×s	[431.47; 643.81]
η	0.0005083	Pa×s	431.47	Joback Calculated Property
η	0.0002436	Pa×s	466.86	Joback Calculated Property
η	0.0001295	Pa×s	502.25	Joback Calculated Property
η	0.0000748	Pa×s	537.64	Joback Calculated Property
η	0.0000463	Pa×s	573.03	Joback Calculated Property
η	0.0000303	Pa×s	608.42	Joback Calculated Property
η	0.0000207	Pa×s	643.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Buten-2-one, 4-(4-hydroxy-3-methoxyphenyl)-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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