Chemical Properties of 1,1'-Biphenyl, 4,4'-dichloro- (CAS 2050-68-2)

InChI

InChI=1S/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H

InChI Key

YTBRNEUEFCNVHC-UHFFFAOYSA-N

Formula

C12H8Cl2

SMILES

Clc1ccc(-c2ccc(Cl)cc2)cc1

Molecular Weight¹

223.10

CAS

2050-68-2

Other Names

• 1-chloro-4-(4-chlorophenyl)benzene
• 4,4'-Dichloro-1,1'-biphenyl
• 4,4'-Dichlorobiphenyl
• 4,4'-PCB
• Biphenyl, 4,4'-dichloro-
• PCB 15
• p,p'-Dichlorobiphenyl
• p,p-DCBP

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• 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	0.4333		Relay (1.0) Calculated Property
ΔcH°solid	[-5927.10; -5813.54]	kJ/mol
ΔcH°solid	-5927.10 ± 0.63	kJ/mol	NIST
ΔcH°solid	-5813.54	kJ/mol	NIST
ΔfG°	231.86	kJ/mol	Joback Calculated Property
ΔfH°gas	120.00	kJ/mol	NIST
ΔfH°solid	16.50	kJ/mol	NIST
ΔfusH°	22.53	kJ/mol	Joback Calculated Property
ΔsubH°	[91.20; 104.00]	kJ/mol
ΔsubH°	104.00 ± 4.20	kJ/mol	NIST
ΔsubH°	103.80 ± 4.20	kJ/mol	NIST
ΔsubH°	91.20 ± 4.20	kJ/mol	NIST
ΔvapH°	81.40 ± 0.30	kJ/mol	NIST
IE	8.27	eV	Relay (1.0) Calculated Property
log10WS	[-6.56; -6.56]
log10WS	-6.56		Aq. Solubility Prediction
log10WS	-6.56		Estimated Solubility
logPoct/wat	4.660		Crippen Calculated Property
McVol	156.900	ml/mol	McGowan Calculated Property
Pc	3045.68	kPa	Joback Calculated Property
Inp	[1735.00; 1792.00]
Inp	1775.00		NIST
Inp	1743.00		NIST
Inp	1743.00		NIST
Inp	1762.90		NIST
Inp	1772.30		NIST
Inp	1781.80		NIST
Inp	1781.80		NIST
Inp	1746.00		NIST
Inp	1776.00		NIST
Inp	1735.00		NIST
Inp	1788.00		NIST
Inp	1792.00		NIST
Inp	1788.00		NIST
Tboil	590.20	K	NIST
Tc	815.57	K	Relay (1.0) Calculated Property
Tfus	[420.00; 422.50]	K
Tfus	422.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	422.25	K	Aq. Solubility Prediction
Tfus	422.50 ± 2.00	K	NIST
Tfus	420.00 ± 3.00	K	NIST
Vc	0.574	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	[91.40; 103.70]	kJ/mol	[283.00; 331.50]
ΔsubH	95.30 ± 1.30	kJ/mol	283.00	NIST
ΔsubH	91.40	kJ/mol	306.00	NIST
ΔsubH	103.70	kJ/mol	331.50	NIST
ΔvapH	76.00	kJ/mol	368.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[177.44; 411.83]	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			-2.14500e+01
Coefficient B			8.80600e-01
Coefficient C			-5.98120e-04
Coefficient D			1.50800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.44	J/mol×K	273.00	Calculated Property
Cp,gas	221.90	J/mol×K	353.78	Calculated Property
Cp,gas	260.65	J/mol×K	434.56	Calculated Property
Cp,gas	294.15	J/mol×K	515.33	Calculated Property
Cp,gas	322.89	J/mol×K	596.11	Calculated Property
Cp,gas	347.34	J/mol×K	676.89	Calculated Property
Cp,gas	367.98	J/mol×K	757.67	Calculated Property
Cp,gas	385.30	J/mol×K	838.44	Calculated Property
Cp,gas	399.75	J/mol×K	919.22	Calculated Property
Cp,gas	411.83	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007122; 0.0001978]	Pa×s	[421.73; 610.52]	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			-1.13904e+01
Coefficient B			1.74732e+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.			421.73
Temperature range, max.			610.52
η	0.0007122	Pa×s	421.73	Calculated Property
η	0.0005853	Pa×s	442.70	Calculated Property
η	0.0004896	Pa×s	463.68	Calculated Property
η	0.0004159	Pa×s	484.66	Calculated Property
η	0.0003581	Pa×s	505.63	Calculated Property
η	0.0003121	Pa×s	526.61	Calculated Property
η	0.0002748	Pa×s	547.59	Calculated Property
η	0.0002443	Pa×s	568.56	Calculated Property
η	0.0002190	Pa×s	589.54	Calculated Property
η	0.0001978	Pa×s	610.52	Calculated Property

Similar Compounds

Find more compounds similar to 1,1'-Biphenyl, 4,4'-dichloro-.

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)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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