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-
• Dibenzo[b,e][1,4]dioxin, octachloro-
• NCI-C03678
• NSC 37651
• OCDD
• Octachloro-p-dibenzodioxin
• Octachlorodibenzo(b,e)(1,4)dioxin
• Octachlorodibenzodioxin

• 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).
• 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
ΔfG°	-8.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-223.27	kJ/mol	Joback Calculated Property
ΔfusH°	59.73	kJ/mol	Joback Calculated Property
ΔvapH°	97.63	kJ/mol	Joback Calculated Property
log10WS	-12.79		Aq. Sol...
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	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
Inp	3197.00		NIST
Tboil	937.60	K	Joback Calculated Property
Tc	1211.63	K	Joback Calculated Property
Tfus	721.24	K	Joback Calculated Property
Vc	0.891	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[440.63; 469.50]	J/mol×K	[937.60; 1211.63]
T(K) Ideal gas heat capacity (J/mol×K) 440 445 450 455 460 465 470 1000 1100 1200
Cp,gas	440.63	J/mol×K	937.60	Joback Calculated Property
Cp,gas	445.68	J/mol×K	983.27	Joback Calculated Property
Cp,gas	450.52	J/mol×K	1028.94	Joback Calculated Property
Cp,gas	455.24	J/mol×K	1074.62	Joback Calculated Property
Cp,gas	459.92	J/mol×K	1120.29	Joback Calculated Property
Cp,gas	464.65	J/mol×K	1165.96	Joback Calculated Property
Cp,gas	469.50	J/mol×K	1211.63	Joback Calculated Property
η	[0.0003183; 0.0006725]	Pa×s	[721.24; 937.60]
T(K) Dynamic viscosity (Pa×s) 3.00e-4 4.00e-4 5.00e-4 6.00e-4 7.00e-4 750 800 850 900
η	0.0006725	Pa×s	721.24	Joback Calculated Property
η	0.0005763	Pa×s	757.30	Joback Calculated Property
η	0.0005009	Pa×s	793.36	Joback Calculated Property
η	0.0004407	Pa×s	829.42	Joback Calculated Property
η	0.0003918	Pa×s	865.48	Joback Calculated Property
η	0.0003517	Pa×s	901.54	Joback Calculated Property
η	0.0003183	Pa×s	937.60	Joback Calculated Property
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

Similar Compounds

Find more compounds similar to Octachlorodibenzo-p-dioxin.

Mixtures

• Octachlorodibenzo-p-dioxin + Water

Sources

• 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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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.