Chemical Properties of 2,4,4'-Tribromodiphenyl ether (CAS 41318-75-6)

InChI

InChI=1S/C12H7Br3O/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7H

InChI Key

UPNBETHEXPIWQX-UHFFFAOYSA-N

Formula

C12H7Br3O

SMILES

Brc1ccc(Oc2ccc(Br)cc2Br)cc1

Molecular Weight¹

406.89

CAS

41318-75-6

Other Names

• PBDE Congener No. 28

• 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 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).
• 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, 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[210.55; 437.96]	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			1.71400e+01
Coefficient B			8.58900e-01
Coefficient C			-5.93480e-04
Coefficient D			1.55400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	210.55	J/mol×K	273.00	Calculated Property
Cp,gas	253.60	J/mol×K	353.78	Calculated Property
Cp,gas	291.06	J/mol×K	434.56	Calculated Property
Cp,gas	323.42	J/mol×K	515.33	Calculated Property
Cp,gas	351.17	J/mol×K	596.11	Calculated Property
Cp,gas	374.80	J/mol×K	676.89	Calculated Property
Cp,gas	394.80	J/mol×K	757.67	Calculated Property
Cp,gas	411.67	J/mol×K	838.44	Calculated Property
Cp,gas	425.89	J/mol×K	919.22	Calculated Property
Cp,gas	437.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005308; 0.0001405]	Pa×s	[517.03; 733.34]	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			-1.20474e+01
Coefficient B			2.32985e+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.			517.03
Temperature range, max.			733.34
η	0.0005308	Pa×s	517.03	Calculated Property
η	0.0004345	Pa×s	541.06	Calculated Property
η	0.0003618	Pa×s	565.10	Calculated Property
η	0.0003058	Pa×s	589.13	Calculated Property
η	0.0002619	Pa×s	613.17	Calculated Property
η	0.0002269	Pa×s	637.20	Calculated Property
η	0.0001987	Pa×s	661.24	Calculated Property
η	0.0001756	Pa×s	685.27	Calculated Property
η	0.0001565	Pa×s	709.30	Calculated Property
η	0.0001405	Pa×s	733.34	Calculated Property

Similar Compounds

Find more compounds similar to 2,4,4'-Tribromodiphenyl 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
• Joback Method
• McGowan Method
• NIST Webbook

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