Chemical Properties of 2-bromo,1,3,4,6,7,8-hexachloro-dibenzo-dioxin

InChI

InChI=1S/C12HBrCl6O2/c13-4-6(16)9(19)12-11(7(4)17)20-3-1-2(14)5(15)8(18)10(3)21-12/h1H

InChI Key

GQDUGTJBPPRHNY-UHFFFAOYSA-N

Formula

C12HBrCl6O2

SMILES

Clc1cc2c(c(Cl)c1Cl)Oc1c(Cl)c(Cl)c(Br)c(Cl)c1O2

Molecular Weight¹

469.76

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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°	57.01	kJ/mol	Joback Calculated Property
log10WS	-11.72		Relay (1.0) Calculated Property
logPoct/wat	8.268		Crippen Calculated Property
McVol	224.240	ml/mol	McGowan Calculated Property
Inp	[3062.00; 3062.00]
Inp	3062.00		NIST
Inp	3062.00		NIST
Inp	3062.00		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 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	[276.81; 443.04]	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			1.21980e+02
Coefficient B			7.10500e-01
Coefficient C			-5.76040e-04
Coefficient D			1.86600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	276.81	J/mol×K	273.00	Calculated Property
Cp,gas	309.51	J/mol×K	353.78	Calculated Property
Cp,gas	337.27	J/mol×K	434.56	Calculated Property
Cp,gas	360.68	J/mol×K	515.33	Calculated Property
Cp,gas	380.35	J/mol×K	596.11	Calculated Property
Cp,gas	396.85	J/mol×K	676.89	Calculated Property
Cp,gas	410.78	J/mol×K	757.67	Calculated Property
Cp,gas	422.73	J/mol×K	838.44	Calculated Property
Cp,gas	433.29	J/mol×K	919.22	Calculated Property
Cp,gas	443.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007039; 0.0004176]	Pa×s	[708.68; 842.38]	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			-1.05478e+01
Coefficient B			2.33078e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			708.68
Temperature range, max.			842.38
η	0.0007039	Pa×s	708.68	Calculated Property
η	0.0006579	Pa×s	723.54	Calculated Property
η	0.0006166	Pa×s	738.39	Calculated Property
η	0.0005794	Pa×s	753.25	Calculated Property
η	0.0005458	Pa×s	768.10	Calculated Property
η	0.0005152	Pa×s	782.96	Calculated Property
η	0.0004874	Pa×s	797.82	Calculated Property
η	0.0004621	Pa×s	812.67	Calculated Property
η	0.0004389	Pa×s	827.53	Calculated Property
η	0.0004176	Pa×s	842.38	Calculated Property

Similar Compounds

Find more compounds similar to 2-bromo,1,3,4,6,7,8-hexachloro-dibenzo-dioxin.

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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