Chemical Properties of Ethanone, 1-(4-bromophenyl)- (CAS 99-90-1)

InChI

InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

InChI Key

WYECURVXVYPVAT-UHFFFAOYSA-N

Formula

C8H7BrO

SMILES

CC(=O)c1ccc(Br)cc1

Molecular Weight¹

199.04

CAS

99-90-1

Other Names

• 1-(4-bromophenyl)ethanone
• 1-acetyl-4-bromobenzene
• 4'-bromoacetophenone
• 4-Bromoacetophenone
• 4-bromophenyl methyl ketone
• Acetophenone, 4'-bromo-
• Methyl p-bromophenyl ketone
• p-Bromoacetophenone
• p-Bromophenyl methyl ketone

• ω : Acentric Factor.
• 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.
• 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	0.4343		Relay (1.0) Calculated Property
ΔfG°	4.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-95.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.01	kJ/mol	Joback Calculated Property
ΔvapH°	71.16	kJ/mol	Relay (1.0) Calculated Property
IE	[9.00; 9.55]	eV
IE	9.00 ± 0.10	eV	NIST
IE	9.55	eV	NIST
IE	9.50 ± 0.10	eV	NIST
log10WS	-2.93		Relay (1.0) Calculated Property
logPoct/wat	2.652		Crippen Calculated Property
McVol	118.890	ml/mol	McGowan Calculated Property
Pc	4227.54	kPa	Joback Calculated Property
Inp	[1278.00; 1315.10]
Inp	1286.30		NIST
Inp	1296.70		NIST
Inp	1308.00		NIST
Inp	1315.10		NIST
Inp	1278.00		NIST
Inp	1286.00		NIST
Inp	1286.30		NIST
Tboil	528.20	K	NIST
Tc	756.07	K	Relay (1.0) Calculated Property
Tfus	[324.00; 324.20]	K
Tfus	324.20	K	The influence of the halogen atoms and acetyl group on vapour pressures and related properties of the p-haloacetophenones
Tfus	324.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	324.00	K	NIST
Vc	0.424	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[390.00; 528.70]	K	[0.90; 98.10]
Tboilr	390.00	K	0.90	NIST
Tboilr	528.70	K	98.10	NIST
Tboilr	528.60	K	98.10	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.40; 308.58]	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			-8.44000e+00
Coefficient B			6.35620e-01
Coefficient C			-4.28260e-04
Coefficient D			1.09660e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	135.40	J/mol×K	273.00	Calculated Property
Cp,gas	167.68	J/mol×K	353.78	Calculated Property
Cp,gas	195.90	J/mol×K	434.56	Calculated Property
Cp,gas	220.39	J/mol×K	515.33	Calculated Property
Cp,gas	241.51	J/mol×K	596.11	Calculated Property
Cp,gas	259.59	J/mol×K	676.89	Calculated Property
Cp,gas	275.00	J/mol×K	757.67	Calculated Property
Cp,gas	288.07	J/mol×K	838.44	Calculated Property
Cp,gas	299.14	J/mol×K	919.22	Calculated Property
Cp,gas	308.58	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021670; 0.0003068]	Pa×s	[324.12; 541.85]	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			-1.09995e+01
Coefficient B			1.57685e+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.			324.12
Temperature range, max.			541.85
η	0.0021670	Pa×s	324.12	Calculated Property
η	0.0015457	Pa×s	348.31	Calculated Property
η	0.0011519	Pa×s	372.50	Calculated Property
η	0.0008898	Pa×s	396.69	Calculated Property
η	0.0007081	Pa×s	420.89	Calculated Property
η	0.0005776	Pa×s	445.08	Calculated Property
η	0.0004812	Pa×s	469.27	Calculated Property
η	0.0004081	Pa×s	493.47	Calculated Property
η	0.0003515	Pa×s	517.66	Calculated Property
η	0.0003068	Pa×s	541.85	Calculated Property

Similar Compounds

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

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
• Calorimetric study of bromoacetophenone isomers
• The influence of the halogen atoms and acetyl group on vapour pressures and related properties of the p-haloacetophenones
• Joback Method
• McGowan Method
• NIST Webbook

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