Chemical Properties of 1,1'-Biphenyl, 2,2',5,5'-tetrachloro- (CAS 35693-99-3)

InChI

InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H

InChI Key

HCWZEPKLWVAEOV-UHFFFAOYSA-N

Formula

C12H6Cl4

SMILES

Clc1ccc(Cl)c(-c2cc(Cl)ccc2Cl)c1

Molecular Weight¹

291.99

CAS

35693-99-3

Other Names

• 1,4-dichloro-2-(2,5-dichlorophenyl)benzene
• 2,2',5,5'-TCB
• 2,2',5,5'-tetrachloro-1,1'-biphenyl
• 2,2',5,5'-tetrachlorobiphenyl
• 2,5,2',5'-tetrachlorobiphenyl
• PCB-52

• 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_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	81.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.15	kJ/mol	Joback Calculated Property
ΔvapH°	88.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.40	eV	Relay (1.0) Calculated Property
log10WS	-7.00		Aq. Solubility Prediction
logPoct/wat	5.967		Crippen Calculated Property
McVol	181.380	ml/mol	McGowan Calculated Property
Inp	[1884.00; 1964.00]
Inp	1964.00		NIST
Inp	1920.00		NIST
Inp	1884.00		NIST
Inp	1884.00		NIST
Inp	1903.70		NIST
Inp	1913.30		NIST
Inp	1923.10		NIST
Inp	1922.70		NIST
Inp	1909.80		NIST
Inp	1900.40		NIST
Inp	1900.00		NIST
Inp	1886.00		NIST
Inp	1955.00		NIST
Inp	1956.00		NIST
Inp	1956.00		NIST
Inp	1956.00		NIST
Inp	1935.00		NIST
Inp	1887.00		NIST
Inp	1920.00		NIST
Inp	1920.00		NIST
Tboil	612.72	K	Relay (1.0) Calculated Property
Tfus	360.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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
ΔsubH	[94.60; 102.00]	kJ/mol	[307.50; 338.00]
ΔsubH	94.60	kJ/mol	307.50	NIST
ΔsubH	102.00 ± 0.50	kJ/mol	338.00	NIST
ΔvapH	[79.00; 80.80]	kJ/mol	[370.50; 398.00]
ΔvapH	80.80	kJ/mol	370.50	NIST
ΔvapH	79.00	kJ/mol	398.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[209.36; 422.29]	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			3.29300e+01
Coefficient B			7.75200e-01
Coefficient C			-5.04840e-04
Coefficient D			1.19000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	209.36	J/mol×K	273.00	Calculated Property
Cp,gas	249.26	J/mol×K	353.78	Calculated Property
Cp,gas	284.23	J/mol×K	434.56	Calculated Property
Cp,gas	314.63	J/mol×K	515.33	Calculated Property
Cp,gas	340.85	J/mol×K	596.11	Calculated Property
Cp,gas	363.25	J/mol×K	676.89	Calculated Property
Cp,gas	382.22	J/mol×K	757.67	Calculated Property
Cp,gas	398.14	J/mol×K	838.44	Calculated Property
Cp,gas	411.37	J/mol×K	919.22	Calculated Property
Cp,gas	422.29	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024716; 0.0001888]	Pa×s	[360.15; 674.54]	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			-1.15213e+01
Coefficient B			1.98744e+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.			360.15
Temperature range, max.			674.54
η	0.0024716	Pa×s	360.15	Calculated Property
η	0.0015173	Pa×s	395.08	Calculated Property
η	0.0010083	Pa×s	430.01	Calculated Property
η	0.0007125	Pa×s	464.95	Calculated Property
η	0.0005285	Pa×s	499.88	Calculated Property
η	0.0004076	Pa×s	534.81	Calculated Property
η	0.0003246	Pa×s	569.74	Calculated Property
η	0.0002653	Pa×s	604.67	Calculated Property
η	0.0002217	Pa×s	639.61	Calculated Property
η	0.0001888	Pa×s	674.54	Calculated Property

Similar Compounds

Find more compounds similar to 1,1'-Biphenyl, 2,2',5,5'-tetrachloro-.

Mixtures

• 1,1'-Biphenyl, 2,2',5,5'-tetrachloro- + Water

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Henry's Law Constants for Eleven Polychlorinated Biphenyls at 20 C
• Joback Method
• Aqueous Solubility Prediction 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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