Chemical Properties of Benzonitrile, 4-amino-

InChI

InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2

InChI Key

YBAZINRZQSAIAY-UHFFFAOYSA-N

Formula

C7H6N2

SMILES

N#Cc1ccc(N)cc1

Molecular Weight¹

118.14

Other Names

• 1-Amino-4-cyanobenzene
• 4-Aminobenzonitrile
• 4-Cyanoaniline
• Aniline, p-cyano-
• Benzonitrile, p-amino-
• p-Aminobenzonitrile
• p-Cyanoaniline

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4920		Relay (1.0) Calculated Property
ΔfG°	310.47	kJ/mol	Joback Calculated Property
ΔfH°gas	238.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.24	kJ/mol	Joback Calculated Property
ΔvapH°	70.20	kJ/mol	Relay (1.0) Calculated Property
IE	[8.17; 8.64]	eV
IE	8.17	eV	NIST
IE	8.64 ± 0.04	eV	NIST
IE	8.51	eV	NIST
log10WS	-1.17		Relay (1.0) Calculated Property
logPoct/wat	1.140		Crippen Calculated Property
McVol	97.090	ml/mol	McGowan Calculated Property
Pc	4205.63	kPa	Joback Calculated Property
Tboil	553.16	K	Relay (1.0) Calculated Property
Tc	789.09	K	Relay (1.0) Calculated Property
Tfus	[357.15; 359.40]	K
Tfus	357.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	359.40 ± 0.50	K	NIST

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[121.02; 271.35]	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			4.10000e-01
Coefficient B			5.27100e-01
Coefficient C			-3.33560e-04
Coefficient D			7.74000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	121.02	J/mol×K	273.00	Calculated Property
Cp,gas	148.57	J/mol×K	353.78	Calculated Property
Cp,gas	172.83	J/mol×K	434.56	Calculated Property
Cp,gas	194.05	J/mol×K	515.33	Calculated Property
Cp,gas	212.49	J/mol×K	596.11	Calculated Property
Cp,gas	228.37	J/mol×K	676.89	Calculated Property
Cp,gas	241.96	J/mol×K	757.67	Calculated Property
Cp,gas	253.49	J/mol×K	838.44	Calculated Property
Cp,gas	263.20	J/mol×K	919.22	Calculated Property
Cp,gas	271.35	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzonitrile, 4-amino-.

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
• Crippen Method
• Joback 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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