Chemical Properties of 2,3,7,8-Tetrachlorodibenzo-p-dioxin (CAS 1746-01-6)

InChI

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

InChI Key

HGUFODBRKLSHSI-UHFFFAOYSA-N

Formula

C12H4Cl4O2

SMILES

Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2

Molecular Weight¹

321.97

CAS

1746-01-6

Other Names

• 2,3,7,8-Czterochlorodwubenzo-p-dwuoksyny
• 2,3,7,8-TCDD
• 2,3,7,8-Tetrachlorodibenzo(b,e)(1,4)dioxan
• 2,3,7,8-Tetrachlorodibenzo-1,4-Dioxin
• 2,3,7,8-tetrachlorodibenzo[b,e][1,4]dioxin
• 2,3,7,8-tetrachlorodibenzodioxin
• Dibenzo-p-dioxin, 2,3,7,8-tetrachloro-
• Dibenzo[b,e][1,4]dioxin, 2,3,7,8-tetrachloro-
• Dioksyny
• Dioxin
• Dioxin (herbicide contaminant)
• Dioxine
• NCI-C03714
• TCDBD
• TCDD
• Tetrachlorodibenzodioxin
• Tetradioxin

• 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_fusH : Enthalpy of fusion at a given temperature (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	-165.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.49	kJ/mol	Joback Calculated Property
ΔvapH°	102.89	kJ/mol	Relay (1.0) Calculated Property
IE	7.96	eV	Relay (1.0) Calculated Property
log10WS	-10.22		Aq. Solubility Prediction
logPoct/wat	6.198		Crippen Calculated Property
McVol	182.260	ml/mol	McGowan Calculated Property
Inp	[2336.00; 2386.00]
Inp	2336.00		NIST
Inp	2348.00		NIST
Inp	2350.00		NIST
Inp	2348.00		NIST
Inp	2350.00		NIST
Inp	2386.00		NIST
Inp	2353.00		NIST
Inp	2386.00		NIST
Inp	2386.00		NIST
Inp	2385.00		NIST
Inp	2385.00		NIST
Inp	2386.00		NIST
Inp	2353.00		NIST
Inp	2385.00		NIST
Tboil	619.80	K	Relay (1.0) Calculated Property
Tfus	503.27	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	[390.66; 431.29]	J/mol×K	[768.16; 1035.40]
Cp,gas	390.66	J/mol×K	768.16	Joback Calculated Property
Cp,gas	398.60	J/mol×K	812.70	Joback Calculated Property
Cp,gas	405.92	J/mol×K	857.24	Joback Calculated Property
Cp,gas	412.74	J/mol×K	901.78	Joback Calculated Property
Cp,gas	419.17	J/mol×K	946.32	Joback Calculated Property
Cp,gas	425.31	J/mol×K	990.86	Joback Calculated Property
Cp,gas	431.29	J/mol×K	1035.40	Joback Calculated Property
η	[0.0004602; 0.0011898]	Pa×s	[551.48; 768.16]
η	0.0011898	Pa×s	551.48	Joback Calculated Property
η	0.0009674	Pa×s	587.59	Joback Calculated Property
η	0.0008056	Pa×s	623.71	Joback Calculated Property
η	0.0006844	Pa×s	659.82	Joback Calculated Property
η	0.0005914	Pa×s	695.93	Joback Calculated Property
η	0.0005185	Pa×s	732.05	Joback Calculated Property
η	0.0004602	Pa×s	768.16	Joback Calculated Property
ΔfusH	38.90	kJ/mol	578.20	NIST
ΔsubH	124.00	kJ/mol	578.00	NIST

Similar Compounds

Find more compounds similar to 2,3,7,8-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
• Joback Method
• Aqueous Solubility Prediction 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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