Chemical Properties of [1,1'-Biphenyl]-4,4'-diamine, 3,3'-dichloro- (CAS 91-94-1)

InChI

InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2

InChI Key

HUWXDEQWWKGHRV-UHFFFAOYSA-N

Formula

C12H10Cl2N2

SMILES

Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl

Molecular Weight¹

253.13

CAS

91-94-1

Other Names

• 3,3'-Dichlorbenzidin
• 3,3'-Dichloro-1,1'-biphenyl-4,4'-diamine
• 3,3'-Dichloro-4,4'-biphenyldiamine
• 3,3'-Dichloro-4,4'-diamino(1,1-biphenyl)
• 3,3'-Dichloro-4,4'-diaminobiphenyl
• 3,3'-Dichloro-4,4'-diaminodiphenyl
• 3,3'-Dichloro-p,p'-bianiline
• 3,3'-Dichlorobenzidina
• 3,3'-Dichlorobenzidine
• 3,3'-Dichlorobiphenyl-4,4'-diamine
• 3,3'-dichlorobiphenyl-4,4'-ylenediamine
• 4,4'-Diamino-3,3'-dichlorobiphenyl
• 4,4'-Diamino-3,3'-dichlorodiphenyl
• 4-(4-amino-3-chlorophenyl)-2-chloroaniline
• Benzidine, 3,3'-dichloro-
• C.I. 23060
• Curithane C 126
• Dichlorobenzidine base
• NSC 154073
• Rcra waste number U073
• o,o'-Dichlorobenzidine

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ΔfusH°	32.15	kJ/mol	Joback Calculated Property
ΔvapH°	107.90	kJ/mol	Relay (1.0) Calculated Property
IE	7.39	eV	Relay (1.0) Calculated Property
log10WS	-4.92		Aq. Solubility Prediction
logPoct/wat	3.825		Crippen Calculated Property
McVol	176.860	ml/mol	McGowan Calculated Property
Inp	[395.30; 2463.00]
Inp	2416.64		NIST
Inp	2416.64		NIST
Inp	2463.00		NIST
Inp	395.30		NIST
Inp	395.30		NIST
Inp	2463.00		NIST
Tboil	643.96	K	Relay (1.0) Calculated Property
Tfus	[405.65; 405.65]	K
Tfus	405.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	405.65	K	Aq. Solubility Prediction

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[223.29; 477.69]	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			2.01300e+01
Coefficient B			8.85400e-01
Coefficient C			-5.50840e-04
Coefficient D			1.23000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	223.29	J/mol×K	273.00	Calculated Property
Cp,gas	269.87	J/mol×K	353.78	Calculated Property
Cp,gas	310.96	J/mol×K	434.56	Calculated Property
Cp,gas	346.95	J/mol×K	515.33	Calculated Property
Cp,gas	378.24	J/mol×K	596.11	Calculated Property
Cp,gas	405.21	J/mol×K	676.89	Calculated Property
Cp,gas	428.25	J/mol×K	757.67	Calculated Property
Cp,gas	447.75	J/mol×K	838.44	Calculated Property
Cp,gas	464.10	J/mol×K	919.22	Calculated Property
Cp,gas	477.69	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to [1,1'-Biphenyl]-4,4'-diamine, 3,3'-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)
• 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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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