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
Cp,gas	[436.55; 475.69]	J/mol×K	[905.44; 1206.95]
Cp,gas	436.55	J/mol×K	905.44	Joback Calculated Property
Cp,gas	443.94	J/mol×K	955.69	Joback Calculated Property
Cp,gas	450.81	J/mol×K	1005.94	Joback Calculated Property
Cp,gas	457.29	J/mol×K	1056.19	Joback Calculated Property
Cp,gas	463.50	J/mol×K	1106.44	Joback Calculated Property
Cp,gas	469.59	J/mol×K	1156.70	Joback Calculated Property
Cp,gas	475.69	J/mol×K	1206.95	Joback Calculated Property
η	[0.0000765; 0.0002386]	Pa×s	[661.67; 905.44]
η	0.0002386	Pa×s	661.67	Joback Calculated Property
η	0.0001868	Pa×s	702.30	Joback Calculated Property
η	0.0001503	Pa×s	742.93	Joback Calculated Property
η	0.0001236	Pa×s	783.56	Joback Calculated Property
η	0.0001037	Pa×s	824.18	Joback Calculated Property
η	0.0000884	Pa×s	864.81	Joback Calculated Property
η	0.0000765	Pa×s	905.44	Joback Calculated Property
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

Similar Compounds

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