Chemical Properties of Dibenzo[b,e][1,4]dioxin, 1,2,3,4-tetrachloro- (CAS 30746-58-8)

InChI

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

InChI Key

DJHHDLMTUOLVHY-UHFFFAOYSA-N

Formula

C12H4Cl4O2

SMILES

Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2

Molecular Weight¹

321.97

CAS

30746-58-8

Other Names

• 1,2,3,4-Tcdd
• 1,2,3,4-Tetrachlorodibenzo-p-dioxin
• 1,2,3,4-Tetrachlorodibenzo-para-dioxin
• 1,2,3,4-Tetrachlorodibenzo[b,e] [1,4]dioxin
• 1,2,3,4-Tetrachlorodibenzodioxin
• Dibenzo-p-dioxin, 1,2,3,4-tetrachloro-

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-78.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.49	kJ/mol	Joback Calculated Property
IE	8.07	eV	Relay (1.0) Calculated Property
log10WS	-8.77		Aq. Solubility Prediction
logPoct/wat	6.198		Crippen Calculated Property
McVol	182.260	ml/mol	McGowan Calculated Property
Inp	[386.06; 2402.00]
Inp	2340.00		NIST
Inp	2340.00		NIST
Inp	2379.00		NIST
Inp	2379.00		NIST
Inp	2379.00		NIST
Inp	2379.00		NIST
Inp	2402.00		NIST
Inp	2402.00		NIST
Inp	Outlier 386.06		NIST
Inp	Outlier 386.06		NIST
Inp	2379.00		NIST
Inp	2340.00		NIST
Tfus	492.73	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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	[390.63; 431.25]	J/mol×K	[767.96; 1035.13]
Cp,gas	390.63	J/mol×K	767.96	Joback Calculated Property
Cp,gas	398.57	J/mol×K	812.49	Joback Calculated Property
Cp,gas	405.89	J/mol×K	857.02	Joback Calculated Property
Cp,gas	412.71	J/mol×K	901.55	Joback Calculated Property
Cp,gas	419.14	J/mol×K	946.08	Joback Calculated Property
Cp,gas	425.28	J/mol×K	990.60	Joback Calculated Property
Cp,gas	431.25	J/mol×K	1035.13	Joback Calculated Property
η	[0.0004605; 0.0011898]	Pa×s	[551.48; 767.96]
η	0.0011898	Pa×s	551.48	Joback Calculated Property
η	0.0009675	Pa×s	587.56	Joback Calculated Property
η	0.0008058	Pa×s	623.64	Joback Calculated Property
η	0.0006847	Pa×s	659.72	Joback Calculated Property
η	0.0005917	Pa×s	695.80	Joback Calculated Property
η	0.0005188	Pa×s	731.88	Joback Calculated Property
η	0.0004605	Pa×s	767.96	Joback Calculated Property
ΔsubH	111.30 ± 1.40	kJ/mol	390.50	NIST

Similar Compounds

Find more compounds similar to Dibenzo[b,e][1,4]dioxin, 1,2,3,4-tetrachloro-.

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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