Chemical Properties of 1,1'-Biphenyl, 2,2',3,3',5,5',6,6'-octachloro-

InChI

InChI=1S/C12H2Cl8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H

InChI Key

JPOPEORRMSDUIP-UHFFFAOYSA-N

Formula

C12H2Cl8

SMILES

Clc1cc(Cl)c(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)c1Cl

Molecular Weight¹

429.77

Other Names

• 1,2,4,5-tetrachloro-3-(2,3,5,6-tetrachlorophenyl)benzene
• 2,2',3,3',5,5',6,6'-Octachloro-1,1'-biphenyl
• 2,2',3,3',5,5',6,6'-Octachlorobiphenyl
• 2,2',3,3',5,5',6,6'-PCB
• 2,3,5,6,2',3',5',6'-Octachlorobiphenyl
• Biphenyl, 2,2',3,3',5,5',6,6'-octachloro-
• PCB 202

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	37.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.38	kJ/mol	Joback Calculated Property
ΔvapH°	109.66	kJ/mol	Relay (1.0) Calculated Property
IE	8.67	eV	Relay (1.0) Calculated Property
log10WS	[-9.15; -9.15]
log10WS	-9.15		Aq. Solubility Prediction
log10WS	-9.15		Estimated Solubility
logPoct/wat	8.581		Crippen Calculated Property
McVol	230.340	ml/mol	McGowan Calculated Property
Inp	[2381.00; 2410.00]
Inp	2381.00		NIST
Inp	2403.00		NIST
Inp	2410.00		NIST
Inp	2410.00		NIST
Inp	2381.00		NIST
Inp	2391.00		NIST
Inp	2410.00		NIST
Tboil	652.53	K	Relay (1.0) Calculated Property
Tfus	433.80 ± 0.20	K	NIST

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
ΔfusH	[22.80; 22.80]	kJ/mol	[433.80; 433.80]
ΔfusH	22.80	kJ/mol	433.80	NIST
ΔfusH	22.80	kJ/mol	433.80	NIST
ΔsubH	101.70	kJ/mol	318.00	NIST
ΔvapH	[92.90; 92.90]	kJ/mol	[368.00; 398.00]
ΔvapH	92.90	kJ/mol	368.00	NIST
ΔvapH	92.90	kJ/mol	398.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[273.18; 443.21]	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			1.41690e+02
Coefficient B			5.64400e-01
Coefficient C			-3.18280e-04
Coefficient D			5.54000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	273.18	J/mol×K	273.00	Calculated Property
Cp,gas	303.98	J/mol×K	353.78	Calculated Property
Cp,gas	331.40	J/mol×K	434.56	Calculated Property
Cp,gas	355.60	J/mol×K	515.33	Calculated Property
Cp,gas	376.77	J/mol×K	596.11	Calculated Property
Cp,gas	395.08	J/mol×K	676.89	Calculated Property
Cp,gas	410.70	J/mol×K	757.67	Calculated Property
Cp,gas	423.81	J/mol×K	838.44	Calculated Property
Cp,gas	434.59	J/mol×K	919.22	Calculated Property
Cp,gas	443.21	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0019378; 0.0001441]	Pa×s	[433.80; 798.75]	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			-1.19347e+01
Coefficient B			2.46768e+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.			433.80
Temperature range, max.			798.75
η	0.0019378	Pa×s	433.80	Calculated Property
η	0.0011915	Pa×s	474.35	Calculated Property
η	0.0007910	Pa×s	514.90	Calculated Property
η	0.0005575	Pa×s	555.45	Calculated Property
η	0.0004121	Pa×s	596.00	Calculated Property
η	0.0003165	Pa×s	636.55	Calculated Property
η	0.0002509	Pa×s	677.10	Calculated Property
η	0.0002042	Pa×s	717.65	Calculated Property
η	0.0001699	Pa×s	758.20	Calculated Property
η	0.0001441	Pa×s	798.75	Calculated Property

Similar Compounds

Find more compounds similar to 1,1'-Biphenyl, 2,2',3,3',5,5',6,6'-octachloro-.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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