Chemical Properties of 2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)- (CAS 122-48-5)

InChI

InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3

InChI Key

OJYLAHXKWMRDGS-UHFFFAOYSA-N

Formula

C11H14O3

SMILES

COc1cc(CCC(C)=O)ccc1O

Molecular Weight¹

194.23

CAS

122-48-5

Other Names

• (4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone
• [0]-Paradol
• Vanillylacetone
• Zingerone
• Zingiberone
• 3-Methoxy-4-hydroxybenzylacetone
• 4-(4-Hydroxy-3-methoxyphenyl)-2-butanone
• 4-Hydroxy-3-methoxybenzylacetone
• Gingerone
• NSC 15335
• zingerone [3-(4-hydroxy-3-methoxyphenyl)butan-2-one]
• Zingerone (vanillyl acetone)
• 4-(4-hydroxy-3-methoxyphenyl)butan-2-one

• 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).
• 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.
• I : 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
ΔfG°	-244.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-467.42	kJ/mol	Joback Calculated Property
ΔfusH°	26.47	kJ/mol	Joback Calculated Property
ΔvapH°	65.19	kJ/mol	Joback Calculated Property
log10WS	-2.06		Crippen Calculated Property
logPoct/wat	1.922		Crippen Calculated Property
McVol	155.400	ml/mol	McGowan Calculated Property
Pc	3217.33	kPa	Joback Calculated Property
Inp	[1596.00; 1656.00]
Inp	1653.00		NIST
Inp	1645.00		NIST
Inp	1635.00		NIST
Inp	1648.00		NIST
Inp	Outlier 1596.00		NIST
Inp	1656.00		NIST
Inp	1607.00		NIST
Inp	1625.00		NIST
Inp	1649.00		NIST
Inp	1625.00		NIST
Inp	1640.00		NIST
Inp	1625.00		NIST
I	[2751.00; 2829.00]
I	2790.00		NIST
I	2826.00		NIST
I	2779.00		NIST
I	2751.00		NIST
I	2786.00		NIST
I	2786.00		NIST
I	2779.00		NIST
I	2829.00		NIST
I	2829.00		NIST
I	2829.00		NIST
I	2771.00		NIST
I	2786.00		NIST
I	2790.00		NIST
Tboil	639.65	K	Joback Calculated Property
Tc	859.98	K	Joback Calculated Property
Tfus	436.55	K	Joback Calculated Property
Vc	0.533	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[397.49; 463.15]	J/mol×K	[639.65; 859.98]
Cp,gas	397.49	J/mol×K	639.65	Joback Calculated Property
Cp,gas	410.14	J/mol×K	676.37	Joback Calculated Property
Cp,gas	422.03	J/mol×K	713.09	Joback Calculated Property
Cp,gas	433.22	J/mol×K	749.81	Joback Calculated Property
Cp,gas	443.76	J/mol×K	786.54	Joback Calculated Property
Cp,gas	453.72	J/mol×K	823.26	Joback Calculated Property
Cp,gas	463.15	J/mol×K	859.98	Joback Calculated Property
η	[0.0000247; 0.0005280]	Pa×s	[436.55; 639.65]
η	0.0005280	Pa×s	436.55	Joback Calculated Property
η	0.0002638	Pa×s	470.40	Joback Calculated Property
η	0.0001447	Pa×s	504.25	Joback Calculated Property
η	0.0000856	Pa×s	538.10	Joback Calculated Property
η	0.0000539	Pa×s	571.95	Joback Calculated Property
η	0.0000357	Pa×s	605.80	Joback Calculated Property
η	0.0000247	Pa×s	639.65	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.