Chemical Properties of Dibenzo-p-dioxin, 1,2,3,4,6,7,9-heptachloro- (CAS 58200-70-7)

InChI

InChI=1S/C12HCl7O2/c13-2-1-3(14)9-10(4(2)15)21-12-8(19)6(17)5(16)7(18)11(12)20-9/h1H

InChI Key

KTJJIBIRZGQFQZ-UHFFFAOYSA-N

Formula

C12HCl7O2

SMILES

Clc1cc(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2

Molecular Weight¹

425.31

CAS

58200-70-7

Other Names

• 1,2,3,4,6,7,9-Heptachlorodibenzo[b,e] [1,4]dioxin
• 1,2,3,4,6,7,9-Heptachlorodibenzodioxin

• 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	-125.12	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.92	kJ/mol	Joback Calculated Property
ΔvapH°	116.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.31	eV	Relay (1.0) Calculated Property
log10WS	-11.29		Relay (1.0) Calculated Property
logPoct/wat	8.158		Crippen Calculated Property
McVol	218.980	ml/mol	McGowan Calculated Property
Inp	[464.45; 2968.00]
Inp	2949.00		NIST
Inp	2949.00		NIST
Inp	2961.00		NIST
Inp	2949.00		NIST
Inp	2949.00		NIST
Inp	2967.00		NIST
Inp	2968.00		NIST
Inp	464.45		NIST
Inp	465.80		NIST
Inp	471.80		NIST
Inp	2961.00		NIST
Inp	464.45		NIST
Tboil	649.42	K	Relay (1.0) Calculated Property
Tfus	489.92	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	[429.74; 460.92]	J/mol×K	[895.39; 1167.89]
Cp,gas	429.74	J/mol×K	895.39	Joback Calculated Property
Cp,gas	435.34	J/mol×K	940.81	Joback Calculated Property
Cp,gas	440.67	J/mol×K	986.22	Joback Calculated Property
Cp,gas	445.80	J/mol×K	1031.64	Joback Calculated Property
Cp,gas	450.82	J/mol×K	1077.05	Joback Calculated Property
Cp,gas	455.83	J/mol×K	1122.47	Joback Calculated Property
Cp,gas	460.92	J/mol×K	1167.89	Joback Calculated Property
η	[0.0003538; 0.0007797]	Pa×s	[678.80; 895.39]
η	0.0007797	Pa×s	678.80	Joback Calculated Property
η	0.0006611	Pa×s	714.90	Joback Calculated Property
η	0.0005695	Pa×s	751.00	Joback Calculated Property
η	0.0004974	Pa×s	787.10	Joback Calculated Property
η	0.0004396	Pa×s	823.19	Joback Calculated Property
η	0.0003926	Pa×s	859.29	Joback Calculated Property
η	0.0003538	Pa×s	895.39	Joback Calculated Property
ΔsubH	144.20 ± 0.30	kJ/mol	435.50	NIST

Similar Compounds

Find more compounds similar to Dibenzo-p-dioxin, 1,2,3,4,6,7,9-heptachloro-.

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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