Chemical Properties of Benzene, (2-bromoethoxy)- (CAS 589-10-6)

InChI

InChI=1S/C8H9BrO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2

InChI Key

JJFOBACUIRKUPN-UHFFFAOYSA-N

Formula

C8H9BrO

SMILES

BrCCOc1ccccc1

Molecular Weight¹

201.06

CAS

589-10-6

Other Names

• (2-Bromoethoxy)benzene
• 1-Bromo-2-phenoxyethane
• 2-Bromoethyl phenyl ether
• 2-Phenoxyethyl bromide
• NSC 8055
• Phenetole, «beta»-bromo-
• beta-Phenoxyethyl bromide
• «beta»-Bromophenetole
• «beta»-Phenoxyethyl bromide

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5221		Relay (1.0) Calculated Property
ΔfH°gas	-83.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.99	kJ/mol	Joback Calculated Property
ΔvapH°	58.50	kJ/mol	Relay (1.0) Calculated Property
IE	[8.42; 8.49]	eV
IE	8.42	eV	NIST
IE	8.49 ± 0.05	eV	NIST
log10WS	-2.59		Relay (1.0) Calculated Property
logPoct/wat	2.460		Crippen Calculated Property
McVol	123.190	ml/mol	McGowan Calculated Property
Pc	3891.64	kPa	Joback Calculated Property
Tboil	508.09	K	Relay (1.0) Calculated Property
Tc	728.90	K	Relay (1.0) Calculated Property
Tfus	309.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[147.33; 341.10]	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			-4.59800e+00
Coefficient B			6.59900e-01
Coefficient C			-4.03000e-04
Coefficient D			8.88000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	147.33	J/mol×K	273.00	Calculated Property
Cp,gas	182.35	J/mol×K	353.78	Calculated Property
Cp,gas	213.35	J/mol×K	434.56	Calculated Property
Cp,gas	240.60	J/mol×K	515.33	Calculated Property
Cp,gas	264.38	J/mol×K	596.11	Calculated Property
Cp,gas	284.98	J/mol×K	676.89	Calculated Property
Cp,gas	302.66	J/mol×K	757.67	Calculated Property
Cp,gas	317.73	J/mol×K	838.44	Calculated Property
Cp,gas	330.45	J/mol×K	919.22	Calculated Property
Cp,gas	341.10	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015752; 0.0002362]	Pa×s	[309.15; 506.80]	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			-1.13184e+01
Coefficient B			1.50401e+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.			309.15
Temperature range, max.			506.80
η	0.0015752	Pa×s	309.15	Calculated Property
η	0.0011408	Pa×s	331.11	Calculated Property
η	0.0008600	Pa×s	353.07	Calculated Property
η	0.0006701	Pa×s	375.03	Calculated Property
η	0.0005368	Pa×s	396.99	Calculated Property
η	0.0004401	Pa×s	418.95	Calculated Property
η	0.0003681	Pa×s	440.92	Calculated Property
η	0.0003131	Pa×s	462.88	Calculated Property
η	0.0002702	Pa×s	484.84	Calculated Property
η	0.0002362	Pa×s	506.80	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, (2-bromoethoxy)-.

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

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