Chemical Properties of 1,2,3,7,8-Pentachlorodibenzodioxin (CAS 40321-76-4)

InChI

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

InChI Key

FSPZPQQWDODWAU-UHFFFAOYSA-N

Formula

C12H3Cl5O2

SMILES

Clc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2

Molecular Weight¹

356.42

CAS

40321-76-4

Other Names

• Dibenzo-p-dioxin, 1,2,3,7,8-pentachloro-
• 1,2,3,7,8-Pentachlorodibenzo-p-dioxin
• 1,2,3,7,8-Penta polychlorinated dibenzo-p-dioxin

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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
ΔfusH°	48.30	kJ/mol	Joback Calculated Property
log10WS	-9.92		Relay (1.0) Calculated Property
logPoct/wat	6.852		Crippen Calculated Property
McVol	194.500	ml/mol	McGowan Calculated Property
Inp	[2555.00; 2587.00]
Inp	2574.00		NIST
Inp	2587.00		NIST
Inp	2555.00		NIST
Inp	2587.00		NIST
Inp	2587.00		NIST
Inp	2581.00		NIST
Inp	2581.00		NIST
Inp	2587.00		NIST
Inp	2587.00		NIST
Inp	2555.00		NIST
Tfus	463.18	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[244.32; 431.78]	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			7.23000e+01
Coefficient B			7.84500e-01
Coefficient C			-6.18320e-04
Coefficient D			1.93300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	244.32	J/mol×K	273.00	Calculated Property
Cp,gas	281.01	J/mol×K	353.78	Calculated Property
Cp,gas	312.31	J/mol×K	434.56	Calculated Property
Cp,gas	338.83	J/mol×K	515.33	Calculated Property
Cp,gas	361.18	J/mol×K	596.11	Calculated Property
Cp,gas	379.97	J/mol×K	676.89	Calculated Property
Cp,gas	395.81	J/mol×K	757.67	Calculated Property
Cp,gas	409.32	J/mol×K	838.44	Calculated Property
Cp,gas	421.11	J/mol×K	919.22	Calculated Property
Cp,gas	431.78	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010376; 0.0005086]	Pa×s	[593.92; 755.82]	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			-1.01999e+01
Coefficient B			1.97720e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			593.92
Temperature range, max.			755.82
η	0.0010376	Pa×s	593.92	Calculated Property
η	0.0009409	Pa×s	611.91	Calculated Property
η	0.0008579	Pa×s	629.90	Calculated Property
η	0.0007863	Pa×s	647.89	Calculated Property
η	0.0007241	Pa×s	665.88	Calculated Property
η	0.0006697	Pa×s	683.86	Calculated Property
η	0.0006219	Pa×s	701.85	Calculated Property
η	0.0005796	Pa×s	719.84	Calculated Property
η	0.0005421	Pa×s	737.83	Calculated Property
η	0.0005086	Pa×s	755.82	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,3,7,8-Pentachlorodibenzodioxin.

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

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