Chemical Properties of 2,2',4,4',5,5'-Hexabromodiphenyl ether (CAS 68631-49-2)

InChI

InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H

InChI Key

RZXIRSKYBISPGF-UHFFFAOYSA-N

Formula

C12H4Br6O

SMILES

Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br

Molecular Weight¹

643.58

CAS

68631-49-2

Other Names

• BDE-153

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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
Cp,gas	[452.98; 492.99]	J/mol×K	[976.78; 1285.53]
Cp,gas	452.98	J/mol×K	976.78	Joback Calculated Property
Cp,gas	459.70	J/mol×K	1028.24	Joback Calculated Property
Cp,gas	466.21	J/mol×K	1079.70	Joback Calculated Property
Cp,gas	472.64	J/mol×K	1131.15	Joback Calculated Property
Cp,gas	479.15	J/mol×K	1182.61	Joback Calculated Property
Cp,gas	485.88	J/mol×K	1234.07	Joback Calculated Property
Cp,gas	492.99	J/mol×K	1285.53	Joback Calculated Property
η	[0.0000578; 0.0001613]	Pa×s	[733.99; 976.78]
η	0.0001613	Pa×s	733.99	Joback Calculated Property
η	0.0001300	Pa×s	774.46	Joback Calculated Property
η	0.0001070	Pa×s	814.92	Joback Calculated Property
η	0.0000898	Pa×s	855.38	Joback Calculated Property
η	0.0000765	Pa×s	895.85	Joback Calculated Property
η	0.0000661	Pa×s	936.32	Joback Calculated Property
η	0.0000578	Pa×s	976.78	Joback Calculated Property
ΔvapH	107.60	kJ/mol	418.00	NIST
Psub	[2.25e-08; 1.50e-05]	kPa	[343.44; 392.81]
Psub	2.25e-08	kPa	343.44	Measurement of Vapor Pressures of Selected PBDEs, Hexabromobenzene, and 1,2-Bis(2,4,6-tribromophenoxy)ethane at Elevated Temperatures
Psub	1.29e-07	kPa	353.11	Measurement of Vapor Pressures of Selected PBDEs, Hexabromobenzene, and 1,2-Bis(2,4,6-tribromophenoxy)ethane at Elevated Temperatures
Psub	4.26e-07	kPa	363.19	Measurement of Vapor Pressures of Selected PBDEs, Hexabromobenzene, and 1,2-Bis(2,4,6-tribromophenoxy)ethane at Elevated Temperatures
Psub	1.37e-06	kPa	373.17	Measurement of Vapor Pressures of Selected PBDEs, Hexabromobenzene, and 1,2-Bis(2,4,6-tribromophenoxy)ethane at Elevated Temperatures
Psub	4.43e-06	kPa	383.16	Measurement of Vapor Pressures of Selected PBDEs, Hexabromobenzene, and 1,2-Bis(2,4,6-tribromophenoxy)ethane at Elevated Temperatures
Psub	1.50e-05	kPa	392.81	Measurement of Vapor Pressures of Selected PBDEs, Hexabromobenzene, and 1,2-Bis(2,4,6-tribromophenoxy)ethane at Elevated Temperatures

Similar Compounds

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

Sources

• 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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