Chemical Properties of 1,3-Isobenzofurandione, 5-nitro-

InChI

InChI=1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H

InChI Key

MMVIDXVHQANYAE-UHFFFAOYSA-N

Formula

C8H3NO5

SMILES

O=C1OC(=O)c2cc([N+](=O)[O-])ccc21

Molecular Weight¹

193.11

Other Names

• 4-Nitrophthalic acid anhydride
• 4-nitro-1,2-benzenedicarboxylic acid anhydride
• 4-nitrophthalic anhydride
• Phthalic anhydride, 4-nitro-

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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_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).
• 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

Cheméo can also estimate 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	[17.14; 17.14]	kJ/mol	[388.20; 388.20]
ΔfusH	17.14	kJ/mol	388.20	NIST
ΔfusH	17.14	kJ/mol	388.20	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[156.99; 330.44]	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			1.17000e+01
Coefficient B			6.38760e-01
Coefficient C			-4.16720e-04
Coefficient D			9.67000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	156.99	J/mol×K	273.00	Calculated Property
Cp,gas	189.80	J/mol×K	353.78	Calculated Property
Cp,gas	218.52	J/mol×K	434.56	Calculated Property
Cp,gas	243.44	J/mol×K	515.33	Calculated Property
Cp,gas	264.87	J/mol×K	596.11	Calculated Property
Cp,gas	283.13	J/mol×K	676.89	Calculated Property
Cp,gas	298.50	J/mol×K	757.67	Calculated Property
Cp,gas	311.31	J/mol×K	838.44	Calculated Property
Cp,gas	321.86	J/mol×K	919.22	Calculated Property
Cp,gas	330.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Isobenzofurandione, 5-nitro-.

Mixtures

• 1,3-Isobenzofurandione, 5-nitro- + 1,3-Isobenzofurandione, 4-nitro- + 1,4-Dioxane
• 1,3-Isobenzofurandione, 5-nitro- + 1,3-Isobenzofurandione, 4-nitro- + Acetone
• 1,3-Isobenzofurandione, 5-nitro- + Acetone

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Solid Liquid Equilibria of Ternary 4-Nitro-2-benzofuran-1,3-dione + 5-Nitro-2-benzofuran-1,3-dione + 2-Propanone at 283.15 K and 323.15 K
• Measurement of Solid Liquid Phase Equilibrium for the Ternary 3-Nitrophthalic Anhydride + 4-Nitrophthalic Anhydride + 1,4-Dioxane System
• Joback Method
• McGowan Method
• NIST Webbook

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