Chemical Properties of 1,1'-Biphenyl, 2,2',3,3',4,5-hexachloro- (CAS 55215-18-4)

InChI

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

InChI Key

VQQKIXKPMJTUMP-UHFFFAOYSA-N

Formula

C12H4Cl6

SMILES

Clc1cccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1Cl

Molecular Weight¹

360.88

CAS

55215-18-4

Other Names

• 1,2,3,4-tetrachloro-5-(2,3-dichlorophenyl)benzene
• 2,2',3,3',4,5-Hexachloro-1,1'-biphenyl
• 2,2',3,3',4,5-Hexachlorobiphenyl
• PCB 129

• 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_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	57.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.77	kJ/mol	Joback Calculated Property
ΔvapH°	105.24	kJ/mol	Relay (1.0) Calculated Property
IE	8.55	eV	Relay (1.0) Calculated Property
log10WS	-8.56		Aq. Solubility Prediction
logPoct/wat	7.274		Crippen Calculated Property
McVol	205.860	ml/mol	McGowan Calculated Property
Inp	[2331.00; 2354.00]
Inp	2336.00		NIST
Inp	2337.00		NIST
Inp	2337.00		NIST
Inp	2331.00		NIST
Inp	2352.00		NIST
Inp	2354.00		NIST
Inp	2336.00		NIST
Inp	2352.00		NIST
Inp	2331.00		NIST
Tboil	648.65	K	Relay (1.0) Calculated Property
Tfus	383.41	K	Relay (1.0) Calculated Property

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	[401.11; 438.08]	J/mol×K	[781.98; 1052.95]
Cp,gas	401.11	J/mol×K	781.98	Joback Calculated Property
Cp,gas	409.10	J/mol×K	827.14	Joback Calculated Property
Cp,gas	416.30	J/mol×K	872.30	Joback Calculated Property
Cp,gas	422.74	J/mol×K	917.46	Joback Calculated Property
Cp,gas	428.49	J/mol×K	962.62	Joback Calculated Property
Cp,gas	433.58	J/mol×K	1007.79	Joback Calculated Property
Cp,gas	438.08	J/mol×K	1052.95	Joback Calculated Property
η	[0.0001418; 0.0005388]	Pa×s	[532.48; 781.98]
η	0.0005388	Pa×s	532.48	Joback Calculated Property
η	0.0003980	Pa×s	574.06	Joback Calculated Property
η	0.0003062	Pa×s	615.65	Joback Calculated Property
η	0.0002436	Pa×s	657.23	Joback Calculated Property
η	0.0001991	Pa×s	698.81	Joback Calculated Property
η	0.0001664	Pa×s	740.40	Joback Calculated Property
η	0.0001418	Pa×s	781.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,1'-Biphenyl, 2,2',3,3',4,5-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
• McGowan Method
• NIST Webbook

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