Chemical Properties of 2,4-Dinitrobenzoic acid (CAS 610-30-0)

InChI

InChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)

InChI Key

ZIIGSRYPZWDGBT-UHFFFAOYSA-N

Formula

C7H4N2O6

SMILES

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

Molecular Weight¹

212.12

CAS

610-30-0

Other Names

• benzoic acid, 2,4-dinitro-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	30.60	kJ/mol	455.80	NIST
ΔsubH	132.00 ± 2.00	kJ/mol	383.00	NIST
ΔvapH	[91.00; 92.00]	kJ/mol	[516.50; 523.50]
ΔvapH	91.00 ± 1.00	kJ/mol	516.50	NIST
ΔvapH	92.00 ± 3.00	kJ/mol	523.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[169.79; 359.10]	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			6.80000e+00
Coefficient B			7.20420e-01
Coefficient C			-4.83520e-04
Coefficient D			1.15400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	169.79	J/mol×K	273.00	Calculated Property
Cp,gas	206.26	J/mol×K	353.78	Calculated Property
Cp,gas	238.03	J/mol×K	434.56	Calculated Property
Cp,gas	265.44	J/mol×K	515.33	Calculated Property
Cp,gas	288.88	J/mol×K	596.11	Calculated Property
Cp,gas	308.70	J/mol×K	676.89	Calculated Property
Cp,gas	325.26	J/mol×K	757.67	Calculated Property
Cp,gas	338.94	J/mol×K	838.44	Calculated Property
Cp,gas	350.10	J/mol×K	919.22	Calculated Property
Cp,gas	359.10	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2,4-Dinitrobenzoic acid.

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)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Vapor pressures and standard molar enthalpies, entropies, and Gibbs free energies of sublimation of 2,4- and 3,4-dinitrobenzoic acids
• 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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