Chemical Properties of 3'-METHOXYACETOPHENONE

InChI

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

InChI Key

BAYUSCHCCGXLAY-UHFFFAOYSA-N

Formula

C9H10O2

SMILES

COc1cccc(C(C)=O)c1

Molecular Weight¹

150.18

Other Names

• 1-(3-methoxyphenyl)ethanone
• 1-Acetyl-3-methoxybenzene
• 3-Acetylanisole
• 3-Methoxy-1-acetylbenzene
• 3-methoxyacetophenone
• Acetophenone, 3'-methoxy-
• Acetophenone, m-methoxy-
• Ethanone, 1-(3-methoxyphenyl)-
• Methyl 3-methoxyphenyl ketone
• NSC 65593
• m-Acetanisole
• m-Acetylanisole
• m-Metoxyacetophenone
• m-methoxyacetophenone
• meta-Methoxyacetophenone
• methyl (3-methoxyphenyl) ketone

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (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_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_p : 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	0.5016		Relay (1.0) Calculated Property
PAff	871.20	kJ/mol	NIST
BasG	839.30	kJ/mol	NIST
ΔfG°	-106.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-248.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.50	kJ/mol	Joback Calculated Property
ΔvapH°	71.59	kJ/mol	Relay (1.0) Calculated Property
IE	8.53 ± 0.05	eV	NIST
log10WS	-2.08		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	[1277.00; 1321.00]
Inp	1298.00		NIST
Inp	1295.00		NIST
Inp	1321.00		NIST
Inp	1301.00		NIST
Inp	1282.00		NIST
Inp	1277.00		NIST
Inp	1279.00		NIST
Inp	1321.00		NIST
Inp	1279.00		NIST
Inp	1295.00		NIST
Ip	[2148.00; 2148.00]
Ip	2148.00		NIST
Ip	2148.00		NIST
Tboil	513.20	K	NIST
Tc	728.09	K	Relay (1.0) Calculated Property
Tfus	265.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.448	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

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	[0.0034467; 0.0002248]	Pa×s	[265.65; 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
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			265.65
Temperature range, max.			511.65
η	0.0034467	Pa×s	265.65	Calculated Property
η	0.0020294	Pa×s	292.98	Calculated Property
η	0.0013079	Pa×s	320.32	Calculated Property
η	0.0009032	Pa×s	347.65	Calculated Property
η	0.0006583	Pa×s	374.98	Calculated Property
η	0.0005009	Pa×s	402.31	Calculated Property
η	0.0003946	Pa×s	429.65	Calculated Property
η	0.0003199	Pa×s	456.98	Calculated Property
η	0.0002655	Pa×s	484.31	Calculated Property
η	0.0002248	Pa×s	511.65	Calculated Property

Similar Compounds

Find more compounds similar to 3'-METHOXYACETOPHENONE.

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
• Standard molar enthalpy of formation of methoxyacetophenone isomers
• Partition Coefficients of Organic Solutes between Supercritical Carbon Dioxide and Water: Experimental Measurements and Empirical Correlations
• Henry s Law Constants of Some Aromatic Aldehydes and Ketones Measured by an Internal Standard Method
• Joback Method
• McGowan Method
• NIST Webbook

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