Chemical Properties of Benzene, (1-bromoethyl)- (CAS 585-71-7)

InChI

InChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3

InChI Key

CRRUGYDDEMGVDY-UHFFFAOYSA-N

Formula

C8H9Br

SMILES

CC(Br)c1ccccc1

Molecular Weight¹

185.06

CAS

585-71-7

Other Names

• (1-Bromoethyl)benzene
• («alpha»-Bromoethyl)benzene
• 1-Bromo-1-phenylethane
• 1-Phenethyl bromide
• 1-Phenyl-1-bromoethane
• 1-Phenylethyl bromide
• NSC 8052
• «alpha»-Methylbenzyl bromide
• «alpha»-Phenethyl bromide
• «alpha»-Phenylethyl bromide

• 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).
• 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).
• 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	0.3583		Relay (1.0) Calculated Property
ΔfG°	140.77	kJ/mol	Joback Calculated Property
ΔfH°gas	44.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.28	kJ/mol	Joback Calculated Property
ΔvapH°	[52.40; 56.40]	kJ/mol
ΔvapH°	56.40 ± 0.30	kJ/mol	NIST
ΔvapH°	52.40	kJ/mol	NIST
IE	9.12	eV	Relay (1.0) Calculated Property
log10WS	-2.71		Relay (1.0) Calculated Property
logPoct/wat	3.143		Crippen Calculated Property
McVol	117.320	ml/mol	McGowan Calculated Property
Pc	4015.93	kPa	Joback Calculated Property
Inp	[1139.00; 1139.00]
Inp	1139.00		NIST
Inp	1139.00		NIST
Tboil	476.16	K	Relay (1.0) Calculated Property
Tc	699.79	K	Relay (1.0) Calculated Property
Tfus	208.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.417	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[367.00; 367.20]	K	[2.10; 2.10]
Tboilr	367.20	K	2.10	NIST
Tboilr	367.00	K	2.10	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[131.61; 323.14]	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			-3.17800e+01
Coefficient B			7.29020e-01
Coefficient C			-5.17200e-04
Coefficient D			1.43100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	131.61	J/mol×K	273.00	Calculated Property
Cp,gas	167.74	J/mol×K	353.78	Calculated Property
Cp,gas	199.10	J/mol×K	434.56	Calculated Property
Cp,gas	226.14	J/mol×K	515.33	Calculated Property
Cp,gas	249.32	J/mol×K	596.11	Calculated Property
Cp,gas	269.10	J/mol×K	676.89	Calculated Property
Cp,gas	285.91	J/mol×K	757.67	Calculated Property
Cp,gas	300.22	J/mol×K	838.44	Calculated Property
Cp,gas	312.48	J/mol×K	919.22	Calculated Property
Cp,gas	323.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0131867; 0.0002511]	Pa×s	[208.15; 496.45]	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			-1.11493e+01
Coefficient B			1.41974e+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.			208.15
Temperature range, max.			496.45
η	0.0131867	Pa×s	208.15	Calculated Property
η	0.0053096	Pa×s	240.18	Calculated Property
η	0.0026483	Pa×s	272.22	Calculated Property
η	0.0015293	Pa×s	304.25	Calculated Property
η	0.0009805	Pa×s	336.28	Calculated Property
η	0.0006792	Pa×s	368.32	Calculated Property
η	0.0004989	Pa×s	400.35	Calculated Property
η	0.0003836	Pa×s	432.38	Calculated Property
η	0.0003059	Pa×s	464.42	Calculated Property
η	0.0002511	Pa×s	496.45	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.19; 202.66]	kPa	[222.70; 558.46]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			9.04032e+00
Coefficient B			-1.92124e+03
Coefficient C			-4.32180e+01
Temperature range, min.			222.70
Temperature range, max.			558.46
Pvap	0.19	kPa	222.70	Calculated Property
Pvap	1.19	kPa	260.01	Calculated Property
Pvap	4.39	kPa	297.31	Calculated Property
Pvap	11.56	kPa	334.62	Calculated Property
Pvap	24.42	kPa	371.93	Calculated Property
Pvap	44.31	kPa	409.23	Calculated Property
Pvap	72.01	kPa	446.54	Calculated Property
Pvap	107.78	kPa	483.85	Calculated Property
Pvap	151.48	kPa	521.15	Calculated Property
Pvap	202.66	kPa	558.46	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, (1-bromoethyl)-.

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
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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