Chemical Properties of Benzoic acid, 4-cyano- (CAS 619-65-8)

InChI

InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)

InChI Key

ADCUEPOHPCPMCE-UHFFFAOYSA-N

Formula

C8H5NO2

SMILES

N#Cc1ccc(C(=O)O)cc1

Molecular Weight¹

147.13

CAS

619-65-8

Other Names

• 4-Carboxybenzonitrile
• 4-cyanobenzoic acid
• Benzoic acid, p-cyano-
• Terephthalic mononitrile
• p-Carboxybenzonitrile
• p-cyanobenzoic acid

• 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_subH° : Enthalpy of sublimation 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6999		Relay (1.0) Calculated Property
ΔfG°	-91.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-154.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.78	kJ/mol	Joback Calculated Property
ΔsubH°	112.80 ± 0.40	kJ/mol	NIST
ΔvapH°	95.47	kJ/mol	Relay (1.0) Calculated Property
IE	[10.00; 10.30]	eV
IE	10.00	eV	NIST
IE	10.30 ± 0.20	eV	NIST
log10WS	-2.16		Relay (1.0) Calculated Property
logPoct/wat	1.256		Crippen Calculated Property
McVol	108.640	ml/mol	McGowan Calculated Property
Pc	3877.12	kPa	Joback Calculated Property
Tboil	571.48	K	Relay (1.0) Calculated Property
Tc	831.48	K	Relay (1.0) Calculated Property
Tfus	493.00	K	Standard molar enthalpies of formation of 2-, 3- and 4-cyanobenzoic acids
Vc	0.395	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.49; 297.75]	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			-2.39000e+00
Coefficient B			6.11000e-01
Coefficient C			-4.17160e-04
Coefficient D			1.06300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	135.49	J/mol×K	273.00	Calculated Property
Cp,gas	166.26	J/mol×K	353.78	Calculated Property
Cp,gas	193.07	J/mol×K	434.56	Calculated Property
Cp,gas	216.24	J/mol×K	515.33	Calculated Property
Cp,gas	236.11	J/mol×K	596.11	Calculated Property
Cp,gas	253.02	J/mol×K	676.89	Calculated Property
Cp,gas	267.30	J/mol×K	757.67	Calculated Property
Cp,gas	279.30	J/mol×K	838.44	Calculated Property
Cp,gas	289.33	J/mol×K	919.22	Calculated Property
Cp,gas	297.75	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-cyano-.

Mixtures

• Benzoic acid, 4-cyano- + Ethanol

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Standard molar enthalpies of formation of 2-, 3- and 4-cyanobenzoic acids
• Solubility of 3,5-Dimethoxybenzoic Acid, 4-Cyanobenzoic Acid, 4-Acetoxybenzoic Acid, 3,5-Diaminobenzoic Acid, and 2,4-Dichlorobenzoic Acid in Ethanol
• Joback Method
• McGowan Method
• NIST Webbook

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