Chemical Properties of Ethanone, 1-(4-methylphenyl)- (CAS 122-00-9)

InChI

InChI=1S/C9H10O/c1-7-3-5-9(6-4-7)8(2)10/h3-6H,1-2H3

InChI Key

GNKZMNRKLCTJAY-UHFFFAOYSA-N

Formula

C9H10O

SMILES

CC(=O)c1ccc(C)cc1

Molecular Weight¹

134.18

CAS

122-00-9

Other Names

• (4-methylphenyl) methyl ketone
• 1-(4-methylphenyl)-1-ethanone
• 1-(4-methylphenyl)-ethanone
• 1-(4-methylphenyl)ethanone
• 1-Methyl-4-acetylbenzene
• 1-acetyl-4-methylbenzene
• 1-p-tolylethanone
• 4'-methylacetophenone
• 4-Acetyltoluene
• 4-Methylacetophenone
• 4-methylphenyl methyl ketone
• NSC 9401
• acetophenone, 4'-methyl-
• melilotal
• methyl 4-methylphenyl ketone
• methyl p-tolyl ketone
• p-Acetotoluene
• p-acetyltoluene
• p-methylacetophenone
• p-tolyl methyl ketone
• para-Methyl-acetophenone

• 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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• c_sound,fluid : Speed of sound in fluid (m/s).
• 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	0.4403		Relay (1.0) Calculated Property
PAff	875.50	kJ/mol	NIST
BasG	843.60	kJ/mol	NIST
ΔfG°	-1.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-140.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.32	kJ/mol	Joback Calculated Property
ΔvapH°	64.27	kJ/mol	Relay (1.0) Calculated Property
IE	[8.85; 9.38]	eV
IE	9.17 ± 0.02	eV	NIST
IE	8.85	eV	NIST
IE	9.14	eV	NIST
IE	9.38	eV	NIST
IE	9.12	eV	NIST
log10WS	-2.29		Relay (1.0) Calculated Property
logPoct/wat	2.198		Crippen Calculated Property
McVol	115.480	ml/mol	McGowan Calculated Property
Pc	3448.03	kPa	Joback Calculated Property
Inp	[1132.00; 1199.00]
Inp	1161.00		NIST
Inp	1162.70		NIST
Inp	1163.60		NIST
Inp	1178.20		NIST
Inp	1181.70		NIST
Inp	1175.50		NIST
Inp	1187.00		NIST
Inp	1190.00		NIST
Inp	1183.00		NIST
Inp	1160.00		NIST
Inp	1166.00		NIST
Inp	1178.00		NIST
Inp	1183.00		NIST
Inp	1157.00		NIST
Inp	1189.00		NIST
Inp	1181.00		NIST
Inp	1190.00		NIST
Inp	1165.00		NIST
Inp	1178.00		NIST
Inp	1182.00		NIST
Inp	1157.00		NIST
Inp	1180.00		NIST
Inp	1179.00		NIST
Inp	1168.00		NIST
Inp	1182.00		NIST
Inp	1188.00		NIST
Inp	1183.00		NIST
Inp	1180.00		NIST
Inp	Outlier 1132.00		NIST
Inp	1151.00		NIST
Inp	1186.10		NIST
Inp	1187.00		NIST
Inp	1154.00		NIST
Inp	1158.00		NIST
Inp	1180.00		NIST
Inp	1182.00		NIST
Inp	1160.00		NIST
Inp	1183.00		NIST
Inp	1183.00		NIST
Inp	1182.00		NIST
Inp	1166.00		NIST
Inp	1181.00		NIST
Inp	1166.00		NIST
Inp	1150.00		NIST
Inp	1152.00		NIST
Inp	1179.00		NIST
Inp	1199.00		NIST
Inp	1183.00		NIST
Inp	1182.00		NIST
Inp	1184.00		NIST
Inp	1188.00		NIST
Inp	1179.00		NIST
Inp	1188.00		NIST
Inp	1163.00		NIST
Inp	1184.00		NIST
Inp	1177.00		NIST
Inp	1180.00		NIST
Inp	1166.00		NIST
Inp	1158.00		NIST
Inp	1193.00		NIST
Inp	1164.00		NIST
Inp	1156.00		NIST
Inp	1158.00		NIST
Inp	1191.00		NIST
Inp	1168.00		NIST
Inp	Outlier 1132.00		NIST
Inp	1158.00		NIST
Inp	1183.00		NIST
Inp	1150.00		NIST
Inp	1161.00		NIST
Inp	1175.50		NIST
Inp	1180.00		NIST
Inp	1166.00		NIST
Ip	[1746.00; 1815.00]
Ip	1808.00		NIST
Ip	Outlier 1746.00		NIST
Ip	1791.00		NIST
Ip	1750.00		NIST
Ip	1752.00		NIST
Ip	1794.00		NIST
Ip	1794.00		NIST
Ip	1778.00		NIST
Ip	1759.00		NIST
Ip	1763.00		NIST
Ip	1770.00		NIST
Ip	1752.00		NIST
Ip	1815.00		NIST
Ip	1765.00		NIST
Ip	1785.00		NIST
Ip	Outlier 1747.00		NIST
Ip	1789.00		NIST
Ip	1794.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1771.00		NIST
Ip	1771.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1750.00		NIST
Ip	1797.00		NIST
Ip	1795.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1797.00		NIST
Ip	1794.00		NIST
Ip	1793.00		NIST
Ip	1750.00		NIST
Ip	1763.00		NIST
Ip	1785.00		NIST
Ip	1794.00		NIST
Tboil	499.20	K	NIST
Tc	710.40	K	Relay (1.0) Calculated Property
Tfus	[208.75; 297.15]	K
Tfus	297.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	208.75 ± 0.40	K	NIST
Vc	0.430	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[59.60; 60.70]	kJ/mol	[298.15; 310.50]
ΔvapH	60.70	kJ/mol	298.15	Calorimetric study of 20-methylacetophenone and 40-methylacetophenone
ΔvapH	59.60	kJ/mol	310.50	NIST
ρl	996.30	kg/m3	308.15	Ultrasonic Studies of Binary Mixtures of Some Aromatic Ketones with N-Methyl-acetamide at 308.15 K
csound,fluid	1438.00	m/s	308.15	Ultrasonic studies on binary mixtures of some aromatic ketones with acetonitrile at T = 308.15 K

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	498.20	K	98.10	NIST

Datasets

Viscosity, Pa*s

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Viscosity, Pa*s - Liquid
308.15	101.30	0.0015
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[142.62; 351.10]	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			-1.75400e+01
Coefficient B			6.92440e-01
Coefficient C			-4.11260e-04
Coefficient D			8.74600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	142.62	J/mol×K	273.00	Calculated Property
Cp,gas	179.83	J/mol×K	353.78	Calculated Property
Cp,gas	212.88	J/mol×K	434.56	Calculated Property
Cp,gas	242.05	J/mol×K	515.33	Calculated Property
Cp,gas	267.62	J/mol×K	596.11	Calculated Property
Cp,gas	289.86	J/mol×K	676.89	Calculated Property
Cp,gas	309.05	J/mol×K	757.67	Calculated Property
Cp,gas	325.47	J/mol×K	838.44	Calculated Property
Cp,gas	339.40	J/mol×K	919.22	Calculated Property
Cp,gas	351.10	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0037180; 0.0002513]	Pa×s	[252.95; 497.55]	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			-1.10748e+01
Coefficient B			1.38623e+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.			252.95
Temperature range, max.			497.55
η	0.0037180	Pa×s	252.95	Calculated Property
η	0.0021847	Pa×s	280.13	Calculated Property
η	0.0014103	Pa×s	307.31	Calculated Property
η	0.0009776	Pa×s	334.48	Calculated Property
η	0.0007160	Pa×s	361.66	Calculated Property
η	0.0005477	Pa×s	388.84	Calculated Property
η	0.0004339	Pa×s	416.02	Calculated Property
η	0.0003537	Pa×s	443.20	Calculated Property
η	0.0002952	Pa×s	470.37	Calculated Property
η	0.0002513	Pa×s	497.55	Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 1-(4-methylphenyl)-.

Mixtures

• Acetonitrile + Ethanone, 1-(4-methylphenyl)-
• n-Hexane + Benzenamine, N,N-dimethyl- + Ethanone, 1-(4-methylphenyl)-
• Ethanone, 1-(4-methylphenyl)- + Acetamide, N-methyl-

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
• Density and viscosity of binary liquid systems of N-methylacetamide with aromatic ketones at T = 308.15 K
• Ultrasonic studies on binary mixtures of some aromatic ketones with acetonitrile at T = 308.15 K
• Calorimetric study of 20-methylacetophenone and 40-methylacetophenone
• THERMODYNAMIC PROPERTIES OF DONOR ACCEPTOR COMPLEXES OF TERTIARY AMINE WITH ARYL KETONES IN HEXANE MEDIUM
• Ultrasonic Studies of Binary Mixtures of Some Aromatic Ketones with N-Methyl-acetamide at 308.15 K
• 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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