Chemical Properties of 1,2,3,6,7,8-Hexachlorodibenzo-p-dioxin (CAS 57653-85-7)

InChI

InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-6-2-4(14)8(16)10(18)12(6)19-5/h1-2H

InChI Key

YCLUIPQDHHPDJJ-UHFFFAOYSA-N

Formula

C12H2Cl6O2

SMILES

Clc1cc2c(c(Cl)c1Cl)Oc1cc(Cl)c(Cl)c(Cl)c1O2

Molecular Weight¹

390.86

CAS

57653-85-7

Other Names

• Dibenzo-p-dioxin, 1,2,3,6,7,8-hexachloro-
• Dibenzo(b,e)(1,4)dioxin, 1,2,3,6,7,8-hexachloro-
• 1,2,3,6,7,8-Hexachloro-p-dioxin
• 1,2,3,6,7,8-Hexachlorodibenzodioxin

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6915		Relay (... Calculated Property
ΔfG°	34.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-148.14	kJ/mol	Relay (... Calculated Property
ΔfusH°	52.11	kJ/mol	Joback Calculated Property
ΔvapH°	111.80	kJ/mol	Relay (... Calculated Property
IE	8.21	eV	Relay (... Calculated Property
log10WS	-10.73		Relay (... Calculated Property
logPoct/wat	7.505		Crippen Calculated Property
McVol	206.740	ml/mol	McGowan Calculated Property
Pc	2684.64	kPa	Joback Calculated Property
Inp	[2747.00; 2788.00]
Inp	2749.00		NIST
Inp	2788.00		NIST
Inp	2747.00		NIST
Inp	2788.00		NIST
Inp	2788.00		NIST
Inp	2782.00		NIST
Inp	2782.00		NIST
Inp	2788.00		NIST
Inp	2788.00		NIST
Inp	2749.00		NIST
Inp	2782.00		NIST
Tboil	647.88	K	Relay (... Calculated Property
Tc	1002.71	K	Relay (... Calculated Property
Tfus	516.31	K	Relay (... Calculated Property
Vc	0.773	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[417.83; 451.65]	J/mol×K	[852.78; 1123.61]
Cp,gas	417.83	J/mol×K	852.78	Joback Calculated Property
Cp,gas	424.09	J/mol×K	897.92	Joback Calculated Property
Cp,gas	429.98	J/mol×K	943.06	Joback Calculated Property
Cp,gas	435.58	J/mol×K	988.19	Joback Calculated Property
Cp,gas	440.99	J/mol×K	1033.33	Joback Calculated Property
Cp,gas	446.32	J/mol×K	1078.47	Joback Calculated Property
Cp,gas	451.65	J/mol×K	1123.61	Joback Calculated Property
η	[0.0003904; 0.0009011]	Pa×s	[636.36; 852.78]
η	0.0009011	Pa×s	636.36	Joback Calculated Property
η	0.0007551	Pa×s	672.43	Joback Calculated Property
η	0.0006442	Pa×s	708.50	Joback Calculated Property
η	0.0005581	Pa×s	744.57	Joback Calculated Property
η	0.0004900	Pa×s	780.64	Joback Calculated Property
η	0.0004352	Pa×s	816.71	Joback Calculated Property
η	0.0003904	Pa×s	852.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,2,3,6,7,8-Hexachlorodibenzo-p-dioxin.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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