Chemical Properties of 1,2,3,7,8,9-Hexachlorodibenzo-p-dioxin (CAS 19408-74-3)

InChI

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

InChI Key

LGIRBUBHIWTVCK-UHFFFAOYSA-N

Formula

C12H2Cl6O2

SMILES

Clc1cc2c(c(Cl)c1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2

Molecular Weight¹

390.86

CAS

19408-74-3

Other Names

• Dibenzo-p-dioxin, 1,2,3,7,8,9-hexachloro-
• 1,2,3,7,8,9-Hexachlorooxanthrene
• 1,2,3,7,8,9-Hexachlorodibenzodioxin
• 1,2,3,7,8,9-Hexachlorodibenzo(b,e)(1,4)dioxin

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ΔfH°gas	-149.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	52.11	kJ/mol	Joback Calculated Property
ΔvapH°	110.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.14	eV	Relay (1.0) Calculated Property
log10WS	-10.68		Relay (1.0) Calculated Property
logPoct/wat	7.505		Crippen Calculated Property
McVol	206.740	ml/mol	McGowan Calculated Property
Inp	[2762.00; 2802.00]
Inp	2764.00		NIST
Inp	2800.00		NIST
Inp	2762.00		NIST
Inp	2802.00		NIST
Inp	2783.00		NIST
Inp	2784.00		NIST
Inp	2762.00		NIST
Inp	2764.00		NIST
Inp	2783.00		NIST
Tboil	648.04	K	Relay (1.0) Calculated Property
Tfus	522.10	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[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 1,2,3,7,8,9-Hexachlorodibenzo-p-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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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