Chemical Properties of 1,2,4,7,8-Pentachlorodibenzo-p-dioxin (CAS 58802-08-7)

InChI

InChI=1S/C12H3Cl5O2/c13-4-2-8-9(3-5(4)14)19-12-10(17)6(15)1-7(16)11(12)18-8/h1-3H

InChI Key

QUPLGUUISJOUPJ-UHFFFAOYSA-N

Formula

C12H3Cl5O2

SMILES

Clc1cc2c(cc1Cl)Oc1c(Cl)c(Cl)cc(Cl)c1O2

Molecular Weight¹

356.42

CAS

58802-08-7

Other Names

• Dibenzo-p-dioxin, 1,2,4,7,8-pentachloro-
• 1,2,4,7,8-Pentachlorodibenzo[b,e] [1,4]dioxin

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6567		Relay (1.0) Calculated Property
ΔfG°	56.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-145.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.30	kJ/mol	Joback Calculated Property
ΔvapH°	107.32	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
log10WS	-9.73		Relay (1.0) Calculated Property
logPoct/wat	6.852		Crippen Calculated Property
McVol	194.500	ml/mol	McGowan Calculated Property
Pc	2835.36	kPa	Joback Calculated Property
Inp	[2545.00; 2555.00]
Inp	2545.00		NIST
Inp	2554.00		NIST
Inp	2555.00		NIST
Inp	2554.00		NIST
Inp	2545.00		NIST
Tboil	622.33	K	Relay (1.0) Calculated Property
Tc	983.12	K	Relay (1.0) Calculated Property
Tfus	441.10	K	Relay (1.0) Calculated Property
Vc	0.730	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[404.85; 441.79]	J/mol×K	[810.37; 1079.48]
Cp,gas	404.85	J/mol×K	810.37	Joback Calculated Property
Cp,gas	411.89	J/mol×K	855.22	Joback Calculated Property
Cp,gas	418.44	J/mol×K	900.07	Joback Calculated Property
Cp,gas	424.59	J/mol×K	944.92	Joback Calculated Property
Cp,gas	430.47	J/mol×K	989.77	Joback Calculated Property
Cp,gas	436.17	J/mol×K	1034.63	Joback Calculated Property
Cp,gas	441.79	J/mol×K	1079.48	Joback Calculated Property
η	[0.0004264; 0.0010376]	Pa×s	[593.92; 810.37]
η	0.0010376	Pa×s	593.92	Joback Calculated Property
η	0.0008575	Pa×s	630.00	Joback Calculated Property
η	0.0007235	Pa×s	666.07	Joback Calculated Property
η	0.0006211	Pa×s	702.14	Joback Calculated Property
η	0.0005413	Pa×s	738.22	Joback Calculated Property
η	0.0004778	Pa×s	774.30	Joback Calculated Property
η	0.0004264	Pa×s	810.37	Joback Calculated Property
ΔsubH	125.30 ± 2.30	kJ/mol	415.50	NIST

Similar Compounds

Find more compounds similar to 1,2,4,7,8-Pentachlorodibenzo-p-dioxin.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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