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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-443.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.47	kJ/mol	Joback Calculated Property
ΔvapH°	84.06	kJ/mol	Relay (1.0) Calculated Property
IE	7.99	eV	Relay (1.0) Calculated Property
log10WS	-1.27		Relay (1.0) Calculated Property
logPoct/wat	1.922		Crippen Calculated Property
McVol	155.400	ml/mol	McGowan Calculated Property
Inp	[1529.00; 1656.00]
Inp	Outlier 1529.00		NIST
Inp	1653.00		NIST
Inp	1645.00		NIST
Inp	1635.00		NIST
Inp	1648.00		NIST
Inp	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
Ip	[2751.00; 2829.00]
Ip	2790.00		NIST
Ip	2826.00		NIST
Ip	2779.00		NIST
Ip	2751.00		NIST
Ip	2786.00		NIST
Ip	2786.00		NIST
Ip	2779.00		NIST
Ip	2829.00		NIST
Ip	2829.00		NIST
Ip	2829.00		NIST
Ip	2771.00		NIST
Ip	2786.00		NIST
Ip	2790.00		NIST
Tboil	575.29	K	Relay (1.0) Calculated Property
Tfus	313.90	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[217.34; 495.20]	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			-2.77800e+00
Coefficient B			9.73840e-01
Coefficient C			-6.65420e-04
Coefficient D			1.89560e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	217.34	J/mol×K	273.00	Calculated Property
Cp,gas	266.86	J/mol×K	353.78	Calculated Property
Cp,gas	310.31	J/mol×K	434.56	Calculated Property
Cp,gas	348.30	J/mol×K	515.33	Calculated Property
Cp,gas	381.44	J/mol×K	596.11	Calculated Property
Cp,gas	410.31	J/mol×K	676.89	Calculated Property
Cp,gas	435.53	J/mol×K	757.67	Calculated Property
Cp,gas	457.68	J/mol×K	838.44	Calculated Property
Cp,gas	477.37	J/mol×K	919.22	Calculated Property
Cp,gas	495.20	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0228480; 0.0000372]	Pa×s	[313.90; 602.17]	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			-1.71890e+01
Coefficient B			4.20942e+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.			313.90
Temperature range, max.			602.17
η	0.0228480	Pa×s	313.90	Calculated Property
η	0.0066009	Pa×s	345.93	Calculated Property
η	0.0023537	Pa×s	377.96	Calculated Property
η	0.0009860	Pa×s	409.99	Calculated Property
η	0.0004686	Pa×s	442.02	Calculated Property
η	0.0002462	Pa×s	474.05	Calculated Property
η	0.0001404	Pa×s	506.08	Calculated Property
η	0.0000856	Pa×s	538.11	Calculated Property
η	0.0000551	Pa×s	570.14	Calculated Property
η	0.0000372	Pa×s	602.17	Calculated Property

Similar Compounds

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

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)
• 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
• Joback Method
• McGowan Method
• NIST Webbook

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