Chemical Properties of 1,2,3,7,8-pentabromodibenzodioxin

InChI

InChI=1S/C12H3Br5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H

InChI Key

ZIFMQFDZODRVTG-UHFFFAOYSA-N

Formula

C12H3Br5O2

SMILES

Brc1cc2c(cc1Br)Oc1c(cc(Br)c(Br)c1Br)O2

Molecular Weight¹

578.67

Other Names

• 1,2,3,7,8-pentabromo-dibenzo-p-dioxin

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	53.74	kJ/mol	Joback Calculated Property
logPoct/wat	7.397		Crippen Calculated Property
McVol	220.800	ml/mol	McGowan Calculated Property
Inp	[3171.00; 3171.00]
Inp	3171.00		NIST
Inp	3171.00		NIST
Inp	3171.00		NIST

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, Ionization energy, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[247.23; 435.78]	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			4.88000e+01
Coefficient B			9.41500e-01
Coefficient C			-8.73320e-04
Coefficient D			3.18800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	247.23	J/mol×K	273.00	Calculated Property
Cp,gas	286.69	J/mol×K	353.78	Calculated Property
Cp,gas	319.18	J/mol×K	434.56	Calculated Property
Cp,gas	345.69	J/mol×K	515.33	Calculated Property
Cp,gas	367.24	J/mol×K	596.11	Calculated Property
Cp,gas	384.83	J/mol×K	676.89	Calculated Property
Cp,gas	399.47	J/mol×K	757.67	Calculated Property
Cp,gas	412.17	J/mol×K	838.44	Calculated Property
Cp,gas	423.94	J/mol×K	919.22	Calculated Property
Cp,gas	435.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006039; 0.0003531]	Pa×s	[743.32; 881.54]	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			-1.08353e+01
Coefficient B			2.54450e+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.			743.32
Temperature range, max.			881.54
η	0.0006039	Pa×s	743.32	Calculated Property
η	0.0005635	Pa×s	758.68	Calculated Property
η	0.0005272	Pa×s	774.04	Calculated Property
η	0.0004945	Pa×s	789.39	Calculated Property
η	0.0004650	Pa×s	804.75	Calculated Property
η	0.0004383	Pa×s	820.11	Calculated Property
η	0.0004140	Pa×s	835.47	Calculated Property
η	0.0003918	Pa×s	850.83	Calculated Property
η	0.0003716	Pa×s	866.19	Calculated Property
η	0.0003531	Pa×s	881.54	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,3,7,8-pentabromodibenzodioxin.

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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