Chemical Properties of Ethanone, 1-(4-chlorophenyl)- (CAS 99-91-2)

InChI

InChI=1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

InChI Key

BUZYGTVTZYSBCU-UHFFFAOYSA-N

Formula

C8H7ClO

SMILES

CC(=O)c1ccc(Cl)cc1

Molecular Weight¹

154.59

CAS

99-91-2

Other Names

• 1-(4-Chlorophenyl)ethanone
• 1-acetyl-4-chlorobenzene
• 4'-chloroacetophenone
• 4-Chloroacetophenone
• Acetophenone, 4'-chloro-
• USAF do-1
• p-chloroacetophenone

• 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).
• EA : Electron affinity (eV).
• 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).
• P_vap : Vapor pressure (kPa).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• c_sound,fluid : Speed of sound in fluid (m/s).
• 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
ω	0.4199		Relay (1.0) Calculated Property
PAff	856.60	kJ/mol	NIST
BasG	824.80	kJ/mol	NIST
EA	[0.55; 0.58]	eV
EA	0.58 ± 0.09	eV	NIST
EA	0.55 ± 0.09	eV	NIST
EA	0.57 ± 0.01	eV	NIST
ΔfG°	-21.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-148.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.92	kJ/mol	Joback Calculated Property
ΔvapH°	67.06	kJ/mol	Relay (1.0) Calculated Property
IE	[9.25; 9.64]	eV
IE	9.63	eV	NIST
IE	9.60 ± 0.10	eV	NIST
IE	9.47 ± 0.05	eV	NIST
IE	9.64 ± 0.15	eV	NIST
IE	Outlier 9.25	eV	NIST
IE	9.52	eV	NIST
IE	9.60 ± 0.05	eV	NIST
log10WS	-2.65		Relay (1.0) Calculated Property
logPoct/wat	2.543		Crippen Calculated Property
McVol	113.630	ml/mol	McGowan Calculated Property
Pc	3699.95	kPa	Joback Calculated Property
Inp	[1204.00; 1204.00]
Inp	1204.00		NIST
Inp	1204.00		NIST
Tboil	505.20	K	NIST
Tc	733.25	K	Relay (1.0) Calculated Property
Tfus	[290.30; 291.55]	K
Tfus	290.30	K	The influence of the halogen atoms and acetyl group on vapour pressures and related properties of the p-haloacetophenones
Tfus	291.55 ± 0.05	K	NIST
Vc	0.412	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[50.70; 54.00]	kJ/mol	[440.00; 513.50]
ΔvapH	50.70	kJ/mol	440.00	NIST
ΔvapH	54.00	kJ/mol	513.50	NIST
ρl	1188.90	kg/m3	298.15	Ultrasonic Studies of Binary Mixtures of Some Aromatic Ketones with N-Methyl-acetamide at 308.15 K
csound,fluid	1390.00	m/s	308.15	Ultrasonic studies on binary mixtures of some aromatic ketones with acetonitrile at T = 308.15 K

Datasets

Viscosity, Pa*s

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Viscosity, Pa*s - Liquid
308.15	101.30	0.0023
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[134.82; 307.78]	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			-3.74000e+00
Coefficient B			6.04220e-01
Coefficient C			-3.77260e-04
Coefficient D			8.45600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	134.82	J/mol×K	273.00	Calculated Property
Cp,gas	166.55	J/mol×K	353.78	Calculated Property
Cp,gas	194.52	J/mol×K	434.56	Calculated Property
Cp,gas	219.02	J/mol×K	515.33	Calculated Property
Cp,gas	240.30	J/mol×K	596.11	Calculated Property
Cp,gas	258.62	J/mol×K	676.89	Calculated Property
Cp,gas	274.27	J/mol×K	757.67	Calculated Property
Cp,gas	287.50	J/mol×K	838.44	Calculated Property
Cp,gas	298.58	J/mol×K	919.22	Calculated Property
Cp,gas	307.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024836; 0.0002796]	Pa×s	[290.93; 514.21]	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			-1.10282e+01
Coefficient B			1.46339e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			290.93
Temperature range, max.			514.21
η	0.0024836	Pa×s	290.93	Calculated Property
η	0.0016727	Pa×s	315.73	Calculated Property
η	0.0011934	Pa×s	340.54	Calculated Property
η	0.0008914	Pa×s	365.35	Calculated Property
η	0.0006909	Pa×s	390.16	Calculated Property
η	0.0005522	Pa×s	414.97	Calculated Property
η	0.0004525	Pa×s	439.78	Calculated Property
η	0.0003789	Pa×s	464.59	Calculated Property
η	0.0003230	Pa×s	489.40	Calculated Property
η	0.0002796	Pa×s	514.21	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[380.10; 512.08]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.67680e+01
Coefficient B			-4.95985e+03
Coefficient C			-7.91500e+01
Temperature range, min.			380.10
Temperature range, max.			512.08
Pvap	1.33	kPa	380.10	Calculated Property
Pvap	2.87	kPa	394.76	Calculated Property
Pvap	5.76	kPa	409.43	Calculated Property
Pvap	10.91	kPa	424.09	Calculated Property
Pvap	19.60	kPa	438.76	Calculated Property
Pvap	33.65	kPa	453.42	Calculated Property
Pvap	55.46	kPa	468.09	Calculated Property
Pvap	88.15	kPa	482.75	Calculated Property
Pvap	135.62	kPa	497.42	Calculated Property
Pvap	202.66	kPa	512.08	Calculated Property
Pvap	[6.29; 101.38]	kPa	[395.16; 485.09]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43883e+01
Coefficient B			-3.96522e+03
Coefficient C			-7.92060e+01
Reference			Dreisbach and Shrader, 1949
Temperature range, min.			395.16
Temperature range, max.			485.09
Pvap	6.29	kPa	395.16	Calculated Property
Pvap	9.23	kPa	405.15	Calculated Property
Pvap	13.26	kPa	415.14	Calculated Property
Pvap	18.65	kPa	425.14	Calculated Property
Pvap	25.73	kPa	435.13	Calculated Property
Pvap	34.88	kPa	445.12	Calculated Property
Pvap	46.52	kPa	455.11	Calculated Property
Pvap	61.13	kPa	465.11	Calculated Property
Pvap	79.23	kPa	475.10	Calculated Property
Pvap	101.38	kPa	485.09	Calculated Property

Similar Compounds

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

Mixtures

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

Sources

• 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
• Standard molar enthalpies of formation of monochloroacetophenone isomers
• The influence of the halogen atoms and acetyl group on vapour pressures and related properties of the p-haloacetophenones
• 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
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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