Chemical Properties of Benzoic acid, 3-nitro- (CAS 121-92-6)

InChI

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

InChI Key

AFPHTEQTJZKQAQ-UHFFFAOYSA-N

Formula

C7H5NO4

SMILES

O=C(O)c1cccc([N+](=O)[O-])c1

Molecular Weight¹

167.12

CAS

121-92-6

Other Names

• 3-Nitrobenzoic acid
• Benzoic acid, m-nitro-
• Metanitrobenzoic acid
• m-Nitrobenzenecarboxylic acid
• m-Nitrobenzoic acid
• m-carboxynitrobenzene

• 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).
• 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
ΔcH°solid	[-3055.00; -3053.24]	kJ/mol
ΔcH°solid	-3055.00 ± 0.40	kJ/mol	NIST
ΔcH°solid	-3053.24	kJ/mol	NIST
ΔfG°	-119.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-238.32	kJ/mol	Joback Calculated Property
ΔfH°solid	-414.00 ± 0.40	kJ/mol	NIST
ΔfusH°	24.59	kJ/mol	Joback Calculated Property
ΔsubH°	110.00 ± 0.40	kJ/mol	NIST
ΔvapH°	74.13	kJ/mol	Joback Calculated Property
IE	10.30 ± 0.20	eV	NIST
log10WS	-1.72		Aq. Sol...
logPoct/wat	1.293		Crippen Calculated Property
McVol	110.590	ml/mol	McGowan Calculated Property
Pc	5051.40	kPa	Joback Calculated Property
Tboil	689.11	K	Joback Calculated Property
Tc	923.22	K	Joback Calculated Property
Tfus	[414.00; 414.90]	K
Tfus	414.90	K	Aq. Sol...
Tfus	414.70	K	Abraham...
Tfus	414.00	K	Solid-L...
Tfus	414.15 ± 1.50	K	NIST
Tfus	414.15 ± 1.50	K	NIST
Tfus	414.30 ± 0.30	K	NIST
Vc	0.426	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[268.39; 304.86]	J/mol×K	[689.11; 923.22]
Cp,gas	268.39	J/mol×K	689.11	Joback Calculated Property
Cp,gas	275.94	J/mol×K	728.13	Joback Calculated Property
Cp,gas	282.85	J/mol×K	767.15	Joback Calculated Property
Cp,gas	289.17	J/mol×K	806.16	Joback Calculated Property
Cp,gas	294.92	J/mol×K	845.18	Joback Calculated Property
Cp,gas	300.14	J/mol×K	884.20	Joback Calculated Property
Cp,gas	304.86	J/mol×K	923.22	Joback Calculated Property
Cp,solid	[173.20; 201.70]	J/mol×K	[297.90; 323.00]
Cp,solid	179.90	J/mol×K	297.90	NIST
Cp,solid	173.20	J/mol×K	298.00	NIST
Cp,solid	201.70	J/mol×K	323.00	NIST
ΔfusH	[19.33; 21.40]	kJ/mol	[413.00; 414.30]
ΔfusH	21.40	kJ/mol	413.00	NIST
ΔfusH	19.33	kJ/mol	414.30	NIST
ΔfusH	19.33	kJ/mol	414.30	NIST
ΔfusH	19.33	kJ/mol	414.30	NIST
ΔsubH	107.20 ± 0.40	kJ/mol	354.00	NIST
ΔfusS	[46.70; 51.60]	J/mol×K	[413.00; 414.30]
ΔfusS	51.60	J/mol×K	413.00	NIST
ΔfusS	46.70	J/mol×K	414.30	NIST

Similar Compounds

Find more compounds similar to Benzoic acid, 3-nitro-.

Mixtures

• Acetic acid, pentyl ester + Benzoic acid, 3-nitro-
• Carbon dioxide + Benzoic acid, 3-nitro-
• Benzoic acid, 3,5-dinitro- + Carbon dioxide + Benzoic acid, 3-nitro-
• Benzoic acid, 3-nitro- + Ethanol + Benzoic acid, 2-nitro-
• Benzoic acid, 3-nitro- + Water
• Benzoic acid, 4-nitro- + Benzoic acid, 3-nitro- + Acetone
• Carbon dioxide + Benzoic acid, 3-nitro- + Benzoic acid, 3-amino-
• Benzoic acid, 3,5-dinitro- + Benzoic acid, 3-nitro- + Acetone
• Benzoic acid, 4-nitro- + Benzoic acid, 3-nitro- + Ethanol

Sources

• Crippen Method
• The effect of temperature on the solubility of benzoic acid derivatives in water
• Solid liquid equilibria of the ternary system m-nitrobenzoic acid + p-nitrobenzoic acid + acetone
• Binary and ternary solubility of amino- and nitro-benzoic acids in supercritical carbon dioxide
• Solubilities of magnesium-L-ascorbate, calcium-L-ascorbate, magnesium-L-glutamate, magnesium-D-gluconate, calcium-D-gluconate, calcium-D-heptagluconate, L-aspartic acid, and 3-nitrobenzoic acid in water
• Determination and modeling of binary and ternary solid-liquid phase equilibrium for the systems formed by 3,5-dinitrobenzoic acid, m-nitrobenzoic acid and acetone
• Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements
• Equilibrium solubility of pure and mixed 3,5-dinitrobenzoic acid and 3-nitrobenzoic acid in supercritical carbon dioxide
• Solid-Liquid Phase Equilibrium and Phase Diagram for the Ternary o-Nitrobenzoic Acid + m-Nitrobenzoic Acid + Ethanol System
• 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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