Chemical Properties of Benzoic acid, 3-nitro- (CAS 121-92-6)

Benzoic acid, 3-nitro-

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InChI
InChI=1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)
InChI Key
AFPHTEQTJZKQAQ-UHFFFAOYSA-N
Formula
C7H5NO4
SMILES
O=C(O)c1cccc([N+](=O)[O-])c1
Molecular Weight1
167.12
CAS
121-92-6
Other Names
  • 3-Nitrobenzoic acid
  • Benzoic acid, m-nitro-
  • Metanitrobenzoic acid
  • m-Nitrobenzenecarboxylic acid
  • m-Nitrobenzoic acid
Sources

Physical Properties

Property Value Unit Source
Δcsolid -3055.00 ± 0.40 kJ/mol NIST
Δcsolid -3053.24 kJ/mol NIST
Δf -119.35 kJ/mol Joback Calculated Property
Δfgas -238.32 kJ/mol Joback Calculated Property
Δfsolid -414.00 ± 0.40 kJ/mol NIST
Δfus 24.59 kJ/mol Joback Calculated Property
Δsub 110.00 ± 0.40 kJ/mol NIST
Δvap 74.13 kJ/mol Joback Calculated Property
IE 10.30 ± 0.20 eV NIST
logPoct/wat 1.29 Crippen Calculated Property
Pc 5051.40 kPa Joback Calculated Property
Tboil 689.11 K Joback Calculated Property
Tc 923.22 K Joback Calculated Property
Tfus 414.15 ± 1.50 K NIST
Tfus 414.15 ± 1.50 K NIST
Tfus 414.30 ± 0.30 K NIST
Vc 0.43 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 268.39 J/mol×K 689.11 Joback Calculated Property
Cp,solid 179.90 J/mol×K 297.9 NIST
Cp,solid 173.20 J/mol×K 298.0 NIST
Cp,solid 201.70 J/mol×K 323.0 NIST
ΔfusH [19.33; 21.40] kJ/mol [413.00; 414.30] Show Hide
ΔfusH 21.40 kJ/mol 413.0 NIST
ΔfusH 19.33 kJ/mol 414.3 NIST
ΔfusH 19.33 kJ/mol 414.3 NIST
ΔfusH 19.33 kJ/mol 414.3 NIST
ΔsubH 107.20 ± 0.40 kJ/mol 354.0 NIST
ΔfusS 51.60 J/mol×K 413.0 NIST
ΔfusS 46.70 J/mol×K 414.3 NIST

Molecular Descriptors

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

Similar Compounds

3-O2N-C6H4-COOCH3. 3-Amino-5-nitrobenzoic acid. Benzoic acid, 3,5-dinitro-. Ethyl 3-nitrobenzoate. 4-Nitro-anthranilic acid. Benzoic acid, 4-methyl-3-nitro-. 2-Methyl-5-nitrobenzoic acid. Benzoic acid, 4-amino-3-nitro-. Benzenemethanol, 3-nitro-. 3-Nitrobenzoic acid, trimethylsilyl ester. Methyl 3,5-dinitrobenzoate. Benzoic acid, 3,5-dinitro-,silver salt. Benzaldehyde, 3-nitro-. Butyl 3-nitrobenzoate. Benzoic acid, 4-chloro-3-nitro-.

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