Chemical Properties of Ethanone, 2-bromo-1-phenyl- (CAS 70-11-1)

InChI

InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

InChI Key

LIGACIXOYTUXAW-UHFFFAOYSA-N

Formula

C8H7BrO

SMILES

O=C(CBr)c1ccccc1

Molecular Weight¹

199.04

CAS

70-11-1

Other Names

• .alpha.-bromoacetophenone
• 1-Phenyl-2-bromoethanone
• 2-Bromo-1-phenylethanone
• 2-bromoacetophenone
• Acetophenone, 2-bromo-
• Benzoylmethyl bromide
• Bromoacetophenone
• Bromomethyl phenyl ketone
• NSC 9807
• Stauffer 4644
• UN 2645
• phenacyl bromide
• «alpha»-Bromoacetophenone
• «omega»-Bromacetophenone
• «omega»-Bromoacetophenone

• 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.
• 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	0.4948		Relay (1.0) Calculated Property
ΔfG°	14.29	kJ/mol	Joback Calculated Property
ΔfH°gas	-76.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.40	kJ/mol	Joback Calculated Property
ΔvapH°	66.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.60	eV	NIST
log10WS	-2.57		Relay (1.0) Calculated Property
logPoct/wat	2.264		Crippen Calculated Property
McVol	118.890	ml/mol	McGowan Calculated Property
Pc	4311.22	kPa	Joback Calculated Property
Inp	[1304.00; 1321.00]
Inp	1304.00		NIST
Inp	1321.00		NIST
Inp	1321.00		NIST
Ip	[1971.00; 1971.00]
Ip	1971.00		NIST
Ip	1971.00		NIST
Tboil	526.07	K	Relay (1.0) Calculated Property
Tc	762.99	K	Relay (1.0) Calculated Property
Tfus	[324.00; 324.00]	K
Tfus	324.00	K	NIST
Tfus	324.00 ± 1.00	K	NIST
Vc	0.416	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[408.00; 408.20]	K	[2.40; 2.40]
Tboilr	408.20	K	2.40	NIST
Tboilr	408.00	K	2.40	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[132.85; 311.62]	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			-2.27390e+01
Coefficient B			6.95100e-01
Coefficient C			-4.95300e-04
Coefficient D			1.34560e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	132.85	J/mol×K	273.00	Calculated Property
Cp,gas	167.14	J/mol×K	353.78	Calculated Property
Cp,gas	196.83	J/mol×K	434.56	Calculated Property
Cp,gas	222.35	J/mol×K	515.33	Calculated Property
Cp,gas	244.12	J/mol×K	596.11	Calculated Property
Cp,gas	262.56	J/mol×K	676.89	Calculated Property
Cp,gas	278.11	J/mol×K	757.67	Calculated Property
Cp,gas	291.19	J/mol×K	838.44	Calculated Property
Cp,gas	302.21	J/mol×K	919.22	Calculated Property
Cp,gas	311.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0023148; 0.0003145]	Pa×s	[324.00; 537.52]	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			-1.10935e+01
Coefficient B			1.62811e+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.			324.00
Temperature range, max.			537.52
η	0.0023148	Pa×s	324.00	Calculated Property
η	0.0016429	Pa×s	347.72	Calculated Property
η	0.0012183	Pa×s	371.45	Calculated Property
η	0.0009364	Pa×s	395.17	Calculated Property
η	0.0007415	Pa×s	418.90	Calculated Property
η	0.0006021	Pa×s	442.62	Calculated Property
η	0.0004993	Pa×s	466.35	Calculated Property
η	0.0004217	Pa×s	490.07	Calculated Property
η	0.0003617	Pa×s	513.80	Calculated Property
η	0.0003145	Pa×s	537.52	Calculated Property

Similar Compounds

Find more compounds similar to Ethanone, 2-bromo-1-phenyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Calorimetric study of bromoacetophenone isomers
• Joback Method
• McGowan Method
• NIST Webbook

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