Chemical Properties of 2,2',4,4',5,-Penabromodiphenyl ether

InChI

InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

InChI Key

WHPVYXDFIXRKLN-UHFFFAOYSA-N

Formula

C12H5Br5O

SMILES

Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1

Molecular Weight¹

564.69

Other Names

• 2,2',4,4',5-Pentabromodiphenyl ether
• BDE-99

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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_sub : Sublimation pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[100.30; 104.80]	kJ/mol	[418.00; 440.00]
ΔvapH	100.30	kJ/mol	418.00	NIST
ΔvapH	104.80	kJ/mol	440.00	NIST
Psub	[1.32e-07; 4.86e-06]	kPa	[323.60; 353.50]
Psub	1.32e-07	kPa	323.60	Measurement of Vapor Pressures of Selected PBDEs, Hexabromobenzene, and 1,2-Bis(2,4,6-tribromophenoxy)ethane at Elevated Temperatures
Psub	5.35e-07	kPa	333.51	Measurement of Vapor Pressures of Selected PBDEs, Hexabromobenzene, and 1,2-Bis(2,4,6-tribromophenoxy)ethane at Elevated Temperatures
Psub	1.82e-06	kPa	343.46	Measurement of Vapor Pressures of Selected PBDEs, Hexabromobenzene, and 1,2-Bis(2,4,6-tribromophenoxy)ethane at Elevated Temperatures
Psub	4.86e-06	kPa	353.50	Measurement of Vapor Pressures of Selected PBDEs, Hexabromobenzene, and 1,2-Bis(2,4,6-tribromophenoxy)ethane at Elevated Temperatures

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[243.62; 450.02]	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			6.21200e+01
Coefficient B			8.16300e-01
Coefficient C			-6.02200e-04
Coefficient D			1.73800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	243.62	J/mol×K	273.00	Calculated Property
Cp,gas	283.23	J/mol×K	353.78	Calculated Property
Cp,gas	317.39	J/mol×K	434.56	Calculated Property
Cp,gas	346.65	J/mol×K	515.33	Calculated Property
Cp,gas	371.55	J/mol×K	596.11	Calculated Property
Cp,gas	392.65	J/mol×K	676.89	Calculated Property
Cp,gas	410.50	J/mol×K	757.67	Calculated Property
Cp,gas	425.64	J/mol×K	838.44	Calculated Property
Cp,gas	438.63	J/mol×K	919.22	Calculated Property
Cp,gas	450.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.1179609; 0.0000953]	Pa×s	[268.15; 845.05]	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			-1.25677e+01
Coefficient B			2.79689e+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.			268.15
Temperature range, max.			845.05
η	0.1179609	Pa×s	268.15	Calculated Property
η	0.0157693	Pa×s	332.25	Calculated Property
η	0.0040417	Pa×s	396.35	Calculated Property
η	0.0015133	Pa×s	460.45	Calculated Property
η	0.0007204	Pa×s	524.55	Calculated Property
η	0.0004031	Pa×s	588.65	Calculated Property
η	0.0002528	Pa×s	652.75	Calculated Property
η	0.0001723	Pa×s	716.85	Calculated Property
η	0.0001251	Pa×s	780.95	Calculated Property
η	0.0000953	Pa×s	845.05	Calculated Property

Similar Compounds

Find more compounds similar to 2,2',4,4',5,-Penabromodiphenyl ether.

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)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Measurement of Vapor Pressures of Selected PBDEs, Hexabromobenzene, and 1,2-Bis(2,4,6-tribromophenoxy)ethane at Elevated Temperatures
• Joback Method
• McGowan Method
• NIST Webbook

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