Chemical Properties of 2,2',3,4,4',5,5'-Heptachlorobiphenyl

InChI

InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

InChI Key

WBHQEUPUMONIKF-UHFFFAOYSA-N

Formula

C12H3Cl7

SMILES

Clc1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl

Molecular Weight¹

395.33

Other Names

• 1,1'-biphenyl, 2,2',3,4,4',5,5'-heptachloro-
• 2,2',3,4,4',5,5'-heptachloro-1,1'-biphenyl
• 2,3,4,5,2',4',5'-heptachlorobiphenyl
• PCB 180

• 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).
• 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	25.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.57	kJ/mol	Joback Calculated Property
ΔvapH°	112.41	kJ/mol	Relay (1.0) Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
log10WS	-8.90		Relay (1.0) Calculated Property
logPoct/wat	7.927		Crippen Calculated Property
McVol	218.100	ml/mol	McGowan Calculated Property
Inp	[2473.10; 2526.00]
Inp	2473.10		NIST
Inp	2494.00		NIST
Inp	2526.00		NIST
Inp	2494.00		NIST
Inp	2494.00		NIST
Inp	2473.10		NIST
Tboil	650.57	K	Relay (1.0) Calculated Property
Tfus	385.15	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[257.22; 437.98]	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			1.14500e+02
Coefficient B			6.17100e-01
Coefficient C			-3.64920e-04
Coefficient D			7.13000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.22	J/mol×K	273.00	Calculated Property
Cp,gas	290.30	J/mol×K	353.78	Calculated Property
Cp,gas	319.60	J/mol×K	434.56	Calculated Property
Cp,gas	345.36	J/mol×K	515.33	Calculated Property
Cp,gas	367.79	J/mol×K	596.11	Calculated Property
Cp,gas	387.12	J/mol×K	676.89	Calculated Property
Cp,gas	403.58	J/mol×K	757.67	Calculated Property
Cp,gas	417.39	J/mol×K	838.44	Calculated Property
Cp,gas	428.79	J/mol×K	919.22	Calculated Property
Cp,gas	437.98	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0032701; 0.0001567]	Pa×s	[385.15; 767.97]	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			-1.18183e+01
Coefficient B			2.34762e+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.			385.15
Temperature range, max.			767.97
η	0.0032701	Pa×s	385.15	Calculated Property
η	0.0017835	Pa×s	427.69	Calculated Property
η	0.0010855	Pa×s	470.22	Calculated Property
η	0.0007174	Pa×s	512.76	Calculated Property
η	0.0005052	Pa×s	555.29	Calculated Property
η	0.0003740	Pa×s	597.83	Calculated Property
η	0.0002881	Pa×s	640.37	Calculated Property
η	0.0002293	Pa×s	682.90	Calculated Property
η	0.0001874	Pa×s	725.44	Calculated Property
η	0.0001567	Pa×s	767.97	Calculated Property

Similar Compounds

Find more compounds similar to 2,2',3,4,4',5,5'-Heptachlorobiphenyl.

Mixtures

• 2,2',3,4,4',5,5'-Heptachlorobiphenyl + 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
• Crippen Method
• Henry's Law Constants for Eleven Polychlorinated Biphenyls at 20 C
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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