Chemical Properties of 1,1'-Biphenyl, 2,3,4,5,6-pentachloro- (CAS 18259-05-7)

InChI

InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H

InChI Key

GGMPTLAAIUQMIE-UHFFFAOYSA-N

Formula

C12H5Cl5

SMILES

Clc1c(Cl)c(Cl)c(-c2ccccc2)c(Cl)c1Cl

Molecular Weight¹

326.43

CAS

18259-05-7

Other Names

• 1,2,3,4,5-pentachloro-6-phenylbenzene
• 2,3,4,5,6-PCB
• 2,3,4,5,6-pentachloro-1,1'-biphenyl
• 2,3,4,5,6-pentachlorobiphenyl
• PCB 116
• biphenyl, 2,3,4,5,6-pentachloro-

• ω : Acentric Factor.
• 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_fusH : Enthalpy of fusion 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	0.5240		Relay (1.0) Calculated Property
ΔfG°	167.18	kJ/mol	Joback Calculated Property
ΔfH°gas	135.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.96	kJ/mol	Joback Calculated Property
ΔvapH°	93.71	kJ/mol	Relay (1.0) Calculated Property
IE	8.45	eV	Relay (1.0) Calculated Property
log10WS	[-7.92; -7.92]
log10WS	-7.92		Aq. Solubility Prediction
log10WS	-7.92		Estimated Solubility
logPoct/wat	6.621		Crippen Calculated Property
McVol	193.620	ml/mol	McGowan Calculated Property
Pc	2581.96	kPa	Joback Calculated Property
Inp	[2081.00; 2110.00]
Inp	2081.00		NIST
Inp	2081.00		NIST
Inp	2110.00		NIST
Tboil	640.19	K	Relay (1.0) Calculated Property
Tc	922.11	K	Relay (1.0) Calculated Property
Tfus	397.60 ± 0.20	K	NIST
Vc	0.702	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[385.55; 428.49]	J/mol×K	[739.57; 1008.49]
Cp,gas	385.55	J/mol×K	739.57	Joback Calculated Property
Cp,gas	394.68	J/mol×K	784.39	Joback Calculated Property
Cp,gas	402.95	J/mol×K	829.21	Joback Calculated Property
Cp,gas	410.41	J/mol×K	874.03	Joback Calculated Property
Cp,gas	417.12	J/mol×K	918.85	Joback Calculated Property
Cp,gas	423.13	J/mol×K	963.67	Joback Calculated Property
Cp,gas	428.49	J/mol×K	1008.49	Joback Calculated Property
η	[0.0001569; 0.0006694]	Pa×s	[490.04; 739.57]
η	0.0006694	Pa×s	490.04	Joback Calculated Property
η	0.0004782	Pa×s	531.63	Joback Calculated Property
η	0.0003587	Pa×s	573.22	Joback Calculated Property
η	0.0002797	Pa×s	614.80	Joback Calculated Property
η	0.0002251	Pa×s	656.39	Joback Calculated Property
η	0.0001859	Pa×s	697.98	Joback Calculated Property
η	0.0001569	Pa×s	739.57	Joback Calculated Property
ΔfusH	[21.80; 21.80]	kJ/mol	[397.60; 397.60]
ΔfusH	21.80	kJ/mol	397.60	NIST
ΔfusH	21.80	kJ/mol	397.60	NIST

Similar Compounds

Find more compounds similar to 1,1'-Biphenyl, 2,3,4,5,6-pentachloro-.

Mixtures

• Water + 1,1'-Biphenyl, 2,3,4,5,6-pentachloro-

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Henry's Law Constants for Eleven Polychlorinated Biphenyls at 20 C
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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