Chemical Properties of Ethyl 3-nitrobenzoate (CAS 618-98-4)

Ethyl 3-nitrobenzoate

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InChI
InChI=1S/C9H9NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3
InChI Key
MKBIJCPQTPFQKQ-UHFFFAOYSA-N
Formula
C9H9NO4
SMILES
CCOC(=O)c1cccc([N+](=O)[O-])c1
Molecular Weight1
195.17
CAS
618-98-4
Other Names
  • Benzoic acid, 3-nitro-, ethyl ester
  • Benzoic acid, m-nitro-, ethyl ester
  • Ethyl-m-nitrobenzoate
  • m-Nitrobenzoic acid, ethyl ester
Sources

Physical Properties

Property Value Unit Source
Δf -70.69 kJ/mol Joback Calculated Property
Δfgas -259.59 kJ/mol Joback Calculated Property
Δfus 26.87 kJ/mol Joback Calculated Property
Δvap 64.31 kJ/mol Joback Calculated Property
logPoct/wat 1.77 Crippen Calculated Property
Pc 3427.87 kPa Joback Calculated Property
Tboil 429.20 K NIST
Tc 907.46 K Joback Calculated Property
Tfus 445.90 K Joback Calculated Property
Vc 0.54 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 345.96 J/mol×K 665.11 Joback Calculated Property
ΔvapH 65.10 kJ/mol 476.0 NIST

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
>C=O (nonring) 1
=CH- (ring) 4
-NO2 1
=C< (ring) 2
-CH2- 1
-CH3 1

Similar Compounds

3-O2N-C6H4-COOCH3. Butyl 3-nitrobenzoate. Ethyl 3,5-dinitrobenzoate. 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. 2-Ethoxyethyl 3,5-dinitrobenzoate. Benzoic acid, 3-nitro-. 2-(2-Methoxyethoxy)ethyl 3,5-dinitrobenzoate. 2-(2-Ethoxyethoxy)ethyl 3,5-dinitrobenzoate. Benzoic acid, 3,5-dinitro, 2-methylpropyl ester. 1,3-Benzenedicarboxylic acid, 5-nitro-, bis(1-methylethyl) ester. Benzoic acid, 3,5-dinitro, 3-butenyl ester. Methyl 3,5-dinitrobenzoate.

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