Chemical Properties of 3-O2N-C6H4-COOCH3 (CAS 618-95-1)

3-O2N-C6H4-COOCH3

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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
Sources

Physical Properties

Property Value Unit Source
PAff 815.70 kJ/mol NIST
BasG 784.70 kJ/mol NIST
EA 1.23 ± 0.09 eV NIST
Δf -79.11 kJ/mol Joback Calculated Property
Δfgas -238.95 kJ/mol Joback Calculated Property
Δfus 24.28 kJ/mol Joback Calculated Property
Δvap 62.09 kJ/mol Joback Calculated Property
logPoct/wat 1.38 Crippen Calculated Property
Pc 3848.31 kPa Joback Calculated Property
Tboil 552.20 K NIST
Tc 889.97 K Joback Calculated Property
Tfus 434.63 K Joback Calculated Property
Vc 0.48 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 298.26 J/mol×K 642.23 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
>C=O (nonring) 1
=CH- (ring) 4
-NO2 1
=C< (ring) 2
-CH3 1

Similar Compounds

Ethyl 3-nitrobenzoate. Benzoic acid, 3-nitro-. Methyl 3,5-dinitrobenzoate. Butyl 3-nitrobenzoate. 1,3-Benzenedicarboxylic acid, 5-nitro-, dimethyl ester. Ethyl 3,5-dinitrobenzoate. 3-Amino-5-nitrobenzoic acid. Benzoic acid, 3,5-dinitro, allyl ester. Benzoic acid, 3,5-dinitro, 2-propynyl ester. Ethylene glycol bis(3,5-dinitrobenzoate). 2-Chloroethyl 3,5-dinitrobenzoate. Benzoic acid, 3,5-dinitro-. 2-Ethoxyethyl 3,5-dinitrobenzoate. 2-(2-Methoxyethoxy)ethyl 3,5-dinitrobenzoate. 2-(2-Ethoxyethoxy)ethyl 3,5-dinitrobenzoate.

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