Chemical Properties of 1,2-Benzenedicarboxylic acid, 3-nitro- (CAS 603-11-2)

InChI

InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChI Key

KFIRODWJCYBBHY-UHFFFAOYSA-N

Formula

C8H5NO6

SMILES

O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O

Molecular Weight¹

211.13

CAS

603-11-2

Other Names

• 3-nitro-1,2-benzenedicarboxylic acid
• 3-nitrophthalic acid
• Phthalic acid, 3-nitro-
• m-Nitrophthalic acid

• 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_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).
• 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
Cp,gas	[357.45; 386.56]	J/mol×K	[862.14; 1117.64]
Cp,gas	357.45	J/mol×K	862.14	Joback Calculated Property
Cp,gas	363.59	J/mol×K	904.72	Joback Calculated Property
Cp,gas	369.12	J/mol×K	947.31	Joback Calculated Property
Cp,gas	374.12	J/mol×K	989.89	Joback Calculated Property
Cp,gas	378.66	J/mol×K	1032.47	Joback Calculated Property
Cp,gas	382.78	J/mol×K	1075.06	Joback Calculated Property
Cp,gas	386.56	J/mol×K	1117.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Benzenedicarboxylic acid, 3-nitro-.

Mixtures

• 1,2-Benzenedicarboxylic acid, 3-nitro- + Water + 4-nitrophthalic acid
• 1,2-Benzenedicarboxylic acid, 3-nitro- + 1,4-Dioxane + 4-nitrophthalic acid
• 1,2-Benzenedicarboxylic acid, 3-nitro- + Water
• 1,2-Benzenedicarboxylic acid, 3-nitro- + Acetic acid, methyl ester
• 1,2-Benzenedicarboxylic acid, 3-nitro- + Ethyl Acetate
• 1,2-Benzenedicarboxylic acid, 3-nitro- + Acetic acid, butyl ester
• Ethyl formate + 1,2-Benzenedicarboxylic acid, 3-nitro-
• 1,2-Benzenedicarboxylic acid, 3-nitro- + Tetrahydrofuran
• 1,2-Benzenedicarboxylic acid, 3-nitro- + Acetone
• 1,2-Benzenedicarboxylic acid, 3-nitro- + 1,4-Dioxane

Sources

• 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
• Solid liquid phase equilibrium and phase diagram for ternary 3-nitrophthalic acid 4-nitrophthalic acid water system at 283.15K and 333.15K
• Solid-liquid equilibrium (SLE) of ternary system 3-nitrophthalic acid + 4-nitrophthalic acid + 1,4-dioxane at (283.15, 293.15, 303.15, 313.15 and 323.15) K
• Experimental and computational thermochemistry of 3- and 4-nitrophthalic acids
• Solubility of 3-Nitrophthalic Acid in Different Solvents between 278 K and 353 K
• Equilibrium Solubility of 3- and 4-Nitrophthalic Acids in Water
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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