Chemical Properties of Benzoic acid, 4-nitro- (CAS 62-23-7)

InChI

InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

InChI Key

OTLNPYWUJOZPPA-UHFFFAOYSA-N

Formula

C7H5NO4

SMILES

O=C(O)c1ccc([N+](=O)[O-])cc1

Molecular Weight¹

167.12

CAS

62-23-7

Other Names

• 1-Carboxy-4-nitrobenzene
• 4-Nitrodracylic acid
• 4-nitrobenzoic acid
• Kyselina p-nitrobenzoova
• NSC 7707
• benzoic acid, p-nitro-
• nitrodracylic acid
• p-Nitrodracylic acid
• p-carboxynitrobenzene
• p-nitrobenzenecarboxylic acid
• p-nitrobenzoic acid

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• 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.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• 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	0.7592		Relay (1.0) Calculated Property
ΔcH°solid	[-3049.75; -3042.00]	kJ/mol
ΔcH°solid	-3042.00 ± 0.80	kJ/mol	NIST
ΔcH°solid	-3049.75	kJ/mol	NIST
ΔfG°	-197.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-282.07	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-427.20 ± 0.80	kJ/mol	NIST
ΔfusH°	29.04	kJ/mol	Joback Calculated Property
ΔsubH°	119.70 ± 0.60	kJ/mol	NIST
ΔvapH°	102.60	kJ/mol	Relay (1.0) Calculated Property
IE	10.20 ± 0.20	eV	NIST
log10WS	-2.75		Aq. Solubility Prediction
logPoct/wat	1.293		Crippen Calculated Property
McVol	110.590	ml/mol	McGowan Calculated Property
Pc	4608.87	kPa	Joback Calculated Property
Inp	[1543.00; 1543.00]
Inp	1543.00		NIST
Inp	1543.00		NIST
Tboil	545.16	K	Relay (1.0) Calculated Property
Tc	830.83	K	Relay (1.0) Calculated Property
Tfus	[507.00; 513.55]	K
Tfus	513.00	K	Solid liquid phase equilibrium and phase diagram for ternary o-nitrobenzoic acid p-nitrobenzoic acid acetone system at 283.15K and 313.15K
Tfus	513.55	K	Aq. Solubility Prediction
Tfus	512.35 ± 0.20	K	NIST
Tfus	512.40 ± 0.30	K	NIST
Tfus	Outlier 507.00 ± 3.00	K	NIST
Tfus	512.40 ± 0.30	K	NIST
Vc	0.394	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[271.14; 310.33]	J/mol×K	[688.77; 946.34]
Cp,gas	271.14	J/mol×K	688.77	Joback Calculated Property
Cp,gas	279.39	J/mol×K	731.70	Joback Calculated Property
Cp,gas	286.88	J/mol×K	774.63	Joback Calculated Property
Cp,gas	293.66	J/mol×K	817.56	Joback Calculated Property
Cp,gas	299.79	J/mol×K	860.48	Joback Calculated Property
Cp,gas	305.33	J/mol×K	903.41	Joback Calculated Property
Cp,gas	310.33	J/mol×K	946.34	Joback Calculated Property
Cp,solid	[180.30; 197.90]	J/mol×K	[297.90; 323.00]
Cp,solid	182.80	J/mol×K	297.90	NIST
Cp,solid	180.30	J/mol×K	298.00	NIST
Cp,solid	197.90	J/mol×K	323.00	NIST
ΔfusH	[36.90; 36.90]	kJ/mol	[512.35; 512.40]
ΔfusH	36.90	kJ/mol	512.35	NIST
ΔfusH	36.90	kJ/mol	512.40	NIST
ΔfusH	36.90	kJ/mol	512.40	NIST
ΔfusH	36.90	kJ/mol	512.40	NIST
ΔfusH	36.90	kJ/mol	512.40	NIST
ΔsubH	115.40 ± 0.60	kJ/mol	374.00	NIST
ΔfusS	[72.00; 72.00]	J/mol×K	[512.35; 512.40]
ΔfusS	72.00	J/mol×K	512.35	NIST
ΔfusS	72.00	J/mol×K	512.40	NIST
ΔfusS	72.00	J/mol×K	512.40	NIST

Similar Compounds

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

Mixtures

• Benzoic acid, 4-nitro- + Benzoic acid, 3-nitro- + Acetone
• Benzoic acid, 4-nitro- + Benzoic acid, 2-nitro- + Acetone
• Carbon dioxide + Benzoic acid, 4-nitro-
• Carbon dioxide + Benzoic acid, 4-nitro- + Cyclohexane
• Carbon dioxide + Benzoic acid, 4-nitro- + Ethanol
• Carbon dioxide + Benzoic acid, 4-nitro- + Acetone
• Benzoic acid, 4-nitro- + Benzoic acid, 3-nitro- + Ethanol

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Solid liquid phase equilibrium and phase diagram for ternary o-nitrobenzoic acid p-nitrobenzoic acid acetone system at 283.15K and 313.15K
• Solid liquid equilibria of the ternary system m-nitrobenzoic acid + p-nitrobenzoic acid + acetone
• Solubility of p-Nitrobenzoic Acid in Supercritical Carbon Dioxide with and without Cosolvents
• Solid-Liquid Equilibrium and Phase Diagram for the Ternary p-Nitrobenzoic Acid + m-Nitrobenzoic Acid + Ethanol System
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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