Chemical Properties of 4-Acetylanisole (CAS 100-06-1)

InChI

InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3

InChI Key

NTPLXRHDUXRPNE-UHFFFAOYSA-N

Formula

C9H10O2

SMILES

COc1ccc(C(C)=O)cc1

Molecular Weight¹

150.17

CAS

100-06-1

Other Names

• 1-(4-methoxyphenyl)ethanone
• 4'-methoxyacetophenone
• 4-Methoxyacetofenon
• 4-Methoxyacetophenon
• 4-Methoxyacetophenone
• 4-Methoxyphenyl methyl ketone
• Acetanisole
• Acetophenone, 4'-methoxy-
• Acetophenone, p-methoxy-
• Anise ketone
• Ethanone, 1-(4-methoxyphenyl)-
• Linarodin
• Methyl 4-methoxyphenyl ketone
• Methyl p-methoxyphenyl ketone
• NSC 209523
• Novatone
• Vananote
• anisole, 4-acetyl-
• methyl (4-methoxyphenyl) ketone
• p-Methoxyacetophenone
• p-Methoxyphenyl methyl ketone
• p-Metoxyacetophenone
• p-acetylanisole
• para-Methoxyacetophenone
• para-Methoxyacetophenone (acetanisole)

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.5103		Relay (1.0) Calculated Property
PAff	895.60	kJ/mol	NIST
BasG	863.70	kJ/mol	NIST
ΔcH°liquid	-4669.80	kJ/mol	NIST
ΔfG°	-106.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-254.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.50	kJ/mol	Joback Calculated Property
ΔvapH°	72.04	kJ/mol	Relay (1.0) Calculated Property
IE	[8.20; 8.65]	eV
IE	8.20 ± 0.10	eV	NIST
IE	8.62 ± 0.05	eV	NIST
IE	8.52	eV	NIST
IE	8.65	eV	NIST
IE	8.65	eV	NIST
log10WS	-2.20		Relay (1.0) Calculated Property
logPoct/wat	1.898		Crippen Calculated Property
McVol	121.350	ml/mol	McGowan Calculated Property
Pc	3380.21	kPa	Joback Calculated Property
Inp	[1302.00; 1394.00]
Inp	1337.00		NIST
Inp	1310.90		NIST
Inp	1314.30		NIST
Inp	1325.80		NIST
Inp	1392.40		NIST
Inp	Outlier 1394.00		NIST
Inp	1333.40		NIST
Inp	1345.00		NIST
Inp	1348.00		NIST
Inp	1369.00		NIST
Inp	1337.00		NIST
Inp	1338.00		NIST
Inp	1348.00		NIST
Inp	1360.00		NIST
Inp	1303.00		NIST
Inp	1355.00		NIST
Inp	1350.00		NIST
Inp	1304.00		NIST
Inp	1345.00		NIST
Inp	1348.00		NIST
Inp	1303.00		NIST
Inp	1302.00		NIST
Inp	1311.00		NIST
Inp	1327.00		NIST
Inp	1369.00		NIST
Inp	1310.00		NIST
Inp	1350.00		NIST
Inp	1355.00		NIST
Inp	1337.00		NIST
Inp	Outlier 1394.00		NIST
Inp	1345.00		NIST
Inp	1360.00		NIST
I	[2115.00; 2164.00]
I	2144.00		NIST
I	2120.00		NIST
I	2144.00		NIST
I	2150.00		NIST
I	2164.00		NIST
I	2116.00		NIST
I	2115.00		NIST
I	2115.00		NIST
I	2144.00		NIST
I	2120.00		NIST
Tboil	531.20	K	NIST
Tc	726.35	K	Relay (1.0) Calculated Property
Tfus	[310.30; 312.00]	K
Tfus	310.30	K	Vapour pressures and phase transition properties of four substituted acetophenones
Tfus	312.00 ± 3.00	K	NIST
Tfus	311.65 ± 1.50	K	NIST
Tfus	311.40 ± 0.70	K	NIST
Tfus	311.15 ± 1.00	K	NIST
Vc	0.448	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	[77.70; 93.70]	kJ/mol	[288.00; 311.40]
ΔsubH	77.70	kJ/mol	288.00	NIST
ΔsubH	93.70	kJ/mol	308.00	NIST
ΔsubH	77.70 ± 0.20	kJ/mol	311.40	NIST
ΔvapH	[66.50; 87.80]	kJ/mol	[298.15; 322.50]
ΔvapH	87.80	kJ/mol	298.15	Standard molar enthalpy of formation of methoxyacetophenone isomers
ΔvapH	66.50	kJ/mol	322.50	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[411.70; 426.20]	K	[2.00; 3.50]
Tboilr	411.70	K	2.00	NIST
Tboilr	426.20	K	3.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[158.03; 369.60]	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			7.96000e+00
Coefficient B			6.29240e-01
Coefficient C			-3.00260e-04
Coefficient D			3.26600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	158.03	J/mol×K	273.00	Calculated Property
Cp,gas	194.44	J/mol×K	353.78	Calculated Property
Cp,gas	227.38	J/mol×K	434.56	Calculated Property
Cp,gas	256.96	J/mol×K	515.33	Calculated Property
Cp,gas	283.28	J/mol×K	596.11	Calculated Property
Cp,gas	306.44	J/mol×K	676.89	Calculated Property
Cp,gas	326.55	J/mol×K	757.67	Calculated Property
Cp,gas	343.71	J/mol×K	838.44	Calculated Property
Cp,gas	358.03	J/mol×K	919.22	Calculated Property
Cp,gas	369.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014990; 0.0002248]	Pa×s	[311.30; 511.65]	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			-1.13482e+01
Coefficient B			1.50832e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			311.30
Temperature range, max.			511.65
η	0.0014990	Pa×s	311.30	Calculated Property
η	0.0010849	Pa×s	333.56	Calculated Property
η	0.0008175	Pa×s	355.82	Calculated Property
η	0.0006370	Pa×s	378.08	Calculated Property
η	0.0005102	Pa×s	400.34	Calculated Property
η	0.0004184	Pa×s	422.60	Calculated Property
η	0.0003500	Pa×s	444.86	Calculated Property
η	0.0002978	Pa×s	467.13	Calculated Property
η	0.0002571	Pa×s	489.39	Calculated Property
η	0.0002248	Pa×s	511.65	Calculated Property

Similar Compounds

Find more compounds similar to 4-Acetylanisole.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Standard molar enthalpy of formation of methoxyacetophenone isomers
• Vapour pressures and phase transition properties of four substituted acetophenones
• Joback Method
• McGowan Method
• NIST Webbook

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