Chemical Properties of 1,3,7,9-Tetrachlorodibenzo-p-dioxin (CAS 62470-53-5)

InChI

InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)17-10-4-6(14)2-8(16)12(10)18-11/h1-4H

InChI Key

JMGYHLJVDHUACM-UHFFFAOYSA-N

Formula

C12H4Cl4O2

SMILES

Clc1cc(Cl)c2c(c1)Oc1cc(Cl)cc(Cl)c1O2

Molecular Weight¹

321.97

CAS

62470-53-5

Other Names

• 1,3,7,9-tetrachlorodibenzodioxin
• Dibenzo-p-dioxin, 1,3,7,9-tetrachloro
• 1,3,7,9-Tetrachlorodibenzo[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_subH : Enthalpy of sublimation at a given temperature (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	-125.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.49	kJ/mol	Joback Calculated Property
ΔvapH°	96.29	kJ/mol	Relay (1.0) Calculated Property
IE	8.05	eV	Relay (1.0) Calculated Property
log10WS	-8.90		Relay (1.0) Calculated Property
logPoct/wat	6.198		Crippen Calculated Property
McVol	182.260	ml/mol	McGowan Calculated Property
Inp	[2271.00; 2341.00]
Inp	2271.00		NIST
Inp	2271.00		NIST
Inp	2304.00		NIST
Inp	2304.00		NIST
Inp	2304.00		NIST
Inp	2304.00		NIST
Inp	2340.00		NIST
Inp	2341.00		NIST
Inp	2271.00		NIST
Inp	2304.00		NIST
Tboil	602.58	K	Relay (1.0) Calculated Property
Tfus	456.87	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[228.36; 426.55]	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			4.51100e+01
Coefficient B			8.37200e-01
Coefficient C			-6.64960e-04
Coefficient D			2.09200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	228.36	J/mol×K	273.00	Calculated Property
Cp,gas	267.33	J/mol×K	353.78	Calculated Property
Cp,gas	300.52	J/mol×K	434.56	Calculated Property
Cp,gas	328.59	J/mol×K	515.33	Calculated Property
Cp,gas	352.20	J/mol×K	596.11	Calculated Property
Cp,gas	372.01	J/mol×K	676.89	Calculated Property
Cp,gas	388.69	J/mol×K	757.67	Calculated Property
Cp,gas	402.90	J/mol×K	838.44	Calculated Property
Cp,gas	415.30	J/mol×K	919.22	Calculated Property
Cp,gas	426.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011898; 0.0005318]	Pa×s	[551.48; 724.78]	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			-1.01015e+01
Coefficient B			1.85714e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			551.48
Temperature range, max.			724.78
η	0.0011898	Pa×s	551.48	Calculated Property
η	0.0010620	Pa×s	570.74	Calculated Property
η	0.0009550	Pa×s	589.99	Calculated Property
η	0.0008646	Pa×s	609.25	Calculated Property
η	0.0007875	Pa×s	628.50	Calculated Property
η	0.0007213	Pa×s	647.76	Calculated Property
η	0.0006640	Pa×s	667.01	Calculated Property
η	0.0006141	Pa×s	686.27	Calculated Property
η	0.0005704	Pa×s	705.53	Calculated Property
η	0.0005318	Pa×s	724.78	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,7,9-Tetrachlorodibenzo-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.
These property values are available through the Cheméo API. A free account gives you an access key.