Chemical Properties of Octachlorodibenzo-p-dioxin (CAS 3268-87-9)

InChI

InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10

InChI Key

FOIBFBMSLDGNHL-UHFFFAOYSA-N

Formula

C12Cl8O2

SMILES

Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2

Molecular Weight¹

459.75

CAS

3268-87-9

Other Names

• 1,2,3,4,6,7,8,9-Octachlorodibenzo-p-dioxin
• 1,2,3,4,6,7,8,9-Octachlorodibenzo[1,4]dioxin
• 1,2,3,4,6,7,8,9-Octachlorodibenzodioxin
• 1,2,3,4,6,7,8,9-Octachorodibenzo-p-dioxin
• Dibenzo-p-dioxin, 1,2,3,4,6,7,8,9-octachloro-
• Dibenzo-p-dioxin, octachloro-
• NCI-C03678
• NSC 37651
• OCDD
• Octachloro-p-dibenzodioxin
• Octachlorodibenzo(b,e)(1,4)dioxin
• Octachlorodibenzodioxin
• dibenzo[b,e][1,4]dioxin, octachloro-

• ω : Acentric Factor.
• 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).
• 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	0.7615		Relay (1.0) Calculated Property
ΔfH°gas	-126.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.73	kJ/mol	Joback Calculated Property
ΔvapH°	120.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.46	eV	Relay (1.0) Calculated Property
log10WS	-12.79		Aq. Solubility Prediction
logPoct/wat	8.812		Crippen Calculated Property
McVol	231.220	ml/mol	McGowan Calculated Property
Pc	2417.12	kPa	Joback Calculated Property
Inp	[494.40; 3208.00]
Inp	3197.00		NIST
Inp	3150.00		NIST
Inp	3196.00		NIST
Inp	3197.00		NIST
Inp	3196.00		NIST
Inp	3196.00		NIST
Inp	3206.00		NIST
Inp	3208.00		NIST
Inp	Outlier 494.40		NIST
Inp	3196.00		NIST
Inp	3150.00		NIST
Tboil	671.01	K	Relay (1.0) Calculated Property
Tc	1054.59	K	Relay (1.0) Calculated Property
Tfus	603.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.864	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	[145.70; 149.80]	kJ/mol	[478.00; 483.00]
ΔsubH	145.70 ± 4.00	kJ/mol	478.00	NIST
ΔsubH	149.80	kJ/mol	483.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[292.18; 447.47]	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			1.53870e+02
Coefficient B			6.26400e-01
Coefficient C			-4.78400e-04
Coefficient D			1.45600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	292.18	J/mol×K	273.00	Calculated Property
Cp,gas	322.05	J/mol×K	353.78	Calculated Property
Cp,gas	347.68	J/mol×K	434.56	Calculated Property
Cp,gas	369.55	J/mol×K	515.33	Calculated Property
Cp,gas	388.12	J/mol×K	596.11	Calculated Property
Cp,gas	403.84	J/mol×K	676.89	Calculated Property
Cp,gas	417.17	J/mol×K	757.67	Calculated Property
Cp,gas	428.58	J/mol×K	838.44	Calculated Property
Cp,gas	438.53	J/mol×K	919.22	Calculated Property
Cp,gas	447.47	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012684; 0.0004138]	Pa×s	[603.15; 848.32]	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			-1.05453e+01
Coefficient B			2.33738e+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.			603.15
Temperature range, max.			848.32
η	0.0012684	Pa×s	603.15	Calculated Property
η	0.0010728	Pa×s	630.39	Calculated Property
η	0.0009201	Pa×s	657.63	Calculated Property
η	0.0007988	Pa×s	684.87	Calculated Property
η	0.0007010	Pa×s	712.12	Calculated Property
η	0.0006211	Pa×s	739.36	Calculated Property
η	0.0005551	Pa×s	766.60	Calculated Property
η	0.0005000	Pa×s	793.84	Calculated Property
η	0.0004535	Pa×s	821.08	Calculated Property
η	0.0004138	Pa×s	848.32	Calculated Property

Similar Compounds

Find more compounds similar to Octachlorodibenzo-p-dioxin.

Mixtures

• Octachlorodibenzo-p-dioxin + Water

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Solubilities of Selected PCDDs and PCDFs in Water and Various Chloride Solutions
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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