Chemical Properties of Benzoic acid, 3-nitro-, methyl ester (CAS 618-95-1)

InChI

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

InChI Key

AXLYJLKKPUICKV-UHFFFAOYSA-N

Formula

C8H7NO4

SMILES

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

Molecular Weight¹

181.15

CAS

618-95-1

Other Names

• 3-O2N-C6H4-COOCH3
• Benzoic acid, m-nitro-, methyl ester
• Methyl 3-nitrobenzoate
• Methyl m-nitrobenzoate
• Methyl meta-nitrobenzoate
• m-Nitrobenzoic acid, methyl ester

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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_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 for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[163.99; 364.83]	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			6.91000e+00
Coefficient B			6.69980e-01
Coefficient C			-3.59360e-04
Coefficient D			4.73000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	163.99	J/mol×K	273.00	Calculated Property
Cp,gas	201.05	J/mol×K	353.78	Calculated Property
Cp,gas	234.07	J/mol×K	434.56	Calculated Property
Cp,gas	263.21	J/mol×K	515.33	Calculated Property
Cp,gas	288.61	J/mol×K	596.11	Calculated Property
Cp,gas	310.43	J/mol×K	676.89	Calculated Property
Cp,gas	328.81	J/mol×K	757.67	Calculated Property
Cp,gas	343.90	J/mol×K	838.44	Calculated Property
Cp,gas	355.86	J/mol×K	919.22	Calculated Property
Cp,gas	364.83	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

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)
• Crippen Method
• Crippen Method
• 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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