Chemical Properties of Benzoic acid, 4-nitro-, methyl ester (CAS 619-50-1)

Benzoic acid, 4-nitro-, methyl ester

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InChI
InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3
InChI Key
YOJAHJGBFDPSDI-UHFFFAOYSA-N
Formula
C8H7NO4
SMILES
COC(=O)c1ccc([N+](=O)[O-])cc1
Molecular Weight1
181.15
CAS
619-50-1
Other Names
  • 4-Nitrobenzoic acid methyl ester
  • Benzoic acid, p-nitro-, methyl ester
  • Methyl 4-nitrobenzoate
  • Methyl ester of 4-Nitrobenzoic acid
  • Methyl p-nitrobenzoate
  • Methyl para-nitrobenzoate
  • p-Nitrobenzoic acid methyl ester
Sources

Physical Properties

Property Value Unit Source
PAff 813.20 kJ/mol NIST
BasG 782.30 kJ/mol NIST
EA 1.46 ± 0.09 eV NIST
EA 1.47 ± 0.09 eV NIST
Δf -79.11 kJ/mol Joback Calculated Property
Δfgas -287.00 ± 11.00 kJ/mol NIST
Δfliquid -387.20 ± 1.30 kJ/mol NIST
Δfus 24.28 kJ/mol Joback Calculated Property
Δvap 100.00 ± 10.00 kJ/mol NIST
IE 9.70 eV NIST
logPoct/wat 1.38 Crippen Calculated Property
Pc 3848.31 kPa Joback Calculated Property
Tboil 642.23 K Joback Calculated Property
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

Methyl p-nitro benzoate. Ethyl 4-nitrobenzoate. Benzoic acid, 4-nitro-. Benzoic acid, 4-nitro, allyl ester. Benzoic acid, 4-nitro-, 1-methylethyl ester. P-nitrobenzoic acid, n-propyl ester. Benzoic acid, 4-nitro-, phenylmethyl ester. Benzoic acid, 4-nitro, 2-propynyl ester. Ethanol, 2-chloro, 4-nitrobenzoate. Benzoic acid, 4-nitro, (E)-2-butenyl ester. 4-Nitrobenzoic acid, 3-chloroprop-2-enyl ester. P-nitrobenzoic acid, isobutyl ester. 4-Nitrobenzoic acid, 3-methylbut-2-enyl ester. Benzoic acid, 4-nitro, 3-butenyl ester. n-Butyl 4-nitrobenzoate.

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