3-Methyl-4-nitrobenzoic acid (CAS 3113-71-1)

InChI

InChI=1S/C8H7NO4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3,(H,10,11)

InChI Key

XDTTUTIFWDAMIX-UHFFFAOYSA-N

Formula

C8H7NO4

SMILES

Cc1cc(C(=O)O)ccc1[N+](=O)[O-]

Molecular Weight¹

181.15

CAS

3113-71-1

Other Names

4-nitro-m-toluic acid
benzoic acid, 3-methyl-4-nitro-
m-Toluic acid, 4-nitro-

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).
ρ_s : Solid Density (kg/m³).
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.

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Physical Properties

Property	Value	Unit	Source
ω	0.7771		Relay (1.0) Calculated Property
Δ_fG°	-120.56	kJ/mol	Joback Calculated Property
Δ_fH°_gas	-311.12	kJ/mol	Relay (1.0) Calculated Property
Δ_fusH°	26.79	kJ/mol	Joback Calculated Property
Δ_subH°	119.30 ± 2.50	kJ/mol	NIST
Δ_vapH°	101.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.84	eV	Relay (1.0) Calculated Property
log₁₀WS	-2.59		Relay (1.0) Calculated Property
logP_oct/wat	1.601		Crippen Calculated Property
McVol	124.680	ml/mol	McGowan Calculated Property
P_c	4339.67	kPa	Joback Calculated Property
T_boil	554.58	K	Relay (1.0) Calculated Property
T_c	833.94	K	Relay (1.0) Calculated Property
T_fus	380.33	K	Relay (1.0) Calculated Property
V_c	0.434	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[314.41; 354.89]	J/mol×K	[716.97; 947.46]

C_p,gas	314.41	J/mol×K	716.97	Joback Calculated Property
C_p,gas	322.66	J/mol×K	755.38	Joback Calculated Property
C_p,gas	330.28	J/mol×K	793.80	Joback Calculated Property
C_p,gas	337.28	J/mol×K	832.21	Joback Calculated Property
C_p,gas	343.70	J/mol×K	870.63	Joback Calculated Property
C_p,gas	349.56	J/mol×K	909.04	Joback Calculated Property
C_p,gas	354.89	J/mol×K	947.46	Joback Calculated Property

Datasets

Mass density, kg/m3

Fixed		Measured
Temperature, K - Crystal	Pressure, kPa - Crystal	Mass density, kg/m3 - Crystal
303.15	101.10	1528.6
Reference

Similar Compounds

Benzoic acid, 3-methyl-4-nitro-, methyl ester.

Benzoic acid, (3-methyl-4-nitrophenyl)methyl ester.

Formic acid, (3-methyl-4-nitrophenyl)methyl ester.

Acetic acid, (3-methyl-4-nitrophenyl)methyl ester.

Terephthalic acid, ethyl 4-nitro-3-methylbenzyl ester.

Terephthalic acid, isobutyl 4-nitro-3-methylbenzyl ester.

Terephthalic acid, 4-nitro-3-methylbenzyl propyl ester.

Succinic acid, ethyl 3-methyl-4-nitrobenzyl ester.

Glutaric acid, di(3-methyl-4-nitrobenzyl) ester.

Find more compounds similar to 3-Methyl-4-nitrobenzoic acid.

Mixtures

Find more mixtures with 3-Methyl-4-nitrobenzoic acid.

Sources

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Chemical Properties of 3-Methyl-4-nitrobenzoic acid (CAS 3113-71-1)