Chemical Properties of 1,1'-Biphenyl, 2,2',4,4',6,6'-hexachloro- (CAS 33979-03-2)

InChI

InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H

InChI Key

ICOAEPDGFWLUTI-UHFFFAOYSA-N

Formula

C12H4Cl6

SMILES

Clc1cc(Cl)c(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1

Molecular Weight¹

360.88

CAS

33979-03-2

Other Names

• 2,2',4,4',6,6'-Hexachloro-1,1'-biphenyl
• 2,2',4,4',6,6'-Hexachlorobiphenyl
• 2,2',4,4',6,6'-Hexachlorodiphenyl
• 2,2',4,4',6,6'-PCB
• 2,4,6,2',4',6'-Hexachlorobiphenyl
• Biphenyl, 2,2',4,4',6,6'-hexachloro-
• PCB 155

• 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).
• 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	64.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.77	kJ/mol	Joback Calculated Property
ΔvapH°	96.10	kJ/mol	Relay (1.0) Calculated Property
IE	8.68	eV	Relay (1.0) Calculated Property
log10WS	[-8.71; -8.41]
log10WS	-8.41		Aq. Solubility Prediction
log10WS	-8.71		Estimated Solubility
logPoct/wat	7.274		Crippen Calculated Property
McVol	205.860	ml/mol	McGowan Calculated Property
Inp	[2026.00; 2045.00]
Inp	2026.00		NIST
Inp	2045.00		NIST
Inp	2026.00		NIST
Inp	2045.00		NIST
Tboil	602.54	K	Relay (1.0) Calculated Property
Tfus	386.70 ± 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
Cp,gas	[401.07; 438.05]	J/mol×K	[781.78; 1052.68]
Cp,gas	401.07	J/mol×K	781.78	Joback Calculated Property
Cp,gas	409.07	J/mol×K	826.93	Joback Calculated Property
Cp,gas	416.26	J/mol×K	872.08	Joback Calculated Property
Cp,gas	422.71	J/mol×K	917.23	Joback Calculated Property
Cp,gas	428.46	J/mol×K	962.38	Joback Calculated Property
Cp,gas	433.56	J/mol×K	1007.53	Joback Calculated Property
Cp,gas	438.05	J/mol×K	1052.68	Joback Calculated Property
η	[0.0001419; 0.0005388]	Pa×s	[532.48; 781.78]
η	0.0005388	Pa×s	532.48	Joback Calculated Property
η	0.0003981	Pa×s	574.03	Joback Calculated Property
η	0.0003063	Pa×s	615.58	Joback Calculated Property
η	0.0002437	Pa×s	657.13	Joback Calculated Property
η	0.0001992	Pa×s	698.68	Joback Calculated Property
η	0.0001666	Pa×s	740.23	Joback Calculated Property
η	0.0001419	Pa×s	781.78	Joback Calculated Property
ΔfusH	[17.50; 17.50]	kJ/mol	[386.70; 386.70]
ΔfusH	17.50	kJ/mol	386.70	NIST
ΔfusH	17.50	kJ/mol	386.70	NIST
ΔsubH	103.40 ± 2.30	kJ/mol	283.00	NIST

Similar Compounds

Find more compounds similar to 1,1'-Biphenyl, 2,2',4,4',6,6'-hexachloro-.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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