Chemical Properties of P-nitrobenzoic acid, isobutyl ester (CAS 99-78-5)

P-nitrobenzoic acid, isobutyl ester

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InChI
InChI=1S/C11H13NO4/c1-8(2)7-16-11(13)9-3-5-10(6-4-9)12(14)15/h3-6,8H,7H2,1-2H3
InChI Key
DCZWILGYHRWANR-UHFFFAOYSA-N
Formula
C11H13NO4
SMILES
CC(C)COC(=O)c1ccc([N+](=O)[O-])cc1
Molecular Weight1
223.23
CAS
99-78-5
Other Names
  • 4-Nitrobenzoic acid, 2-methylpropyl ester
  • Benzoic acid, 4-nitro-, 2-methylpropyl ester
  • Benzoic acid, p-nitro-, isobutyl ester
  • Isobutyl p-nitrobenzoate
Sources

Physical Properties

Property Value Unit Source
Δf -56.29 kJ/mol Joback Calculated Property
Δfgas -306.15 kJ/mol Joback Calculated Property
Δfus 28.52 kJ/mol Joback Calculated Property
Δvap 68.38 kJ/mol Joback Calculated Property
logPoct/wat 2.41 Crippen Calculated Property
Pc 2793.56 kPa Joback Calculated Property
Tboil 710.43 K Joback Calculated Property
Tc 947.65 K Joback Calculated Property
Tfus 453.44 K Joback Calculated Property
Vc 0.64 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 446.27 J/mol×K 710.43 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

P-nitrobenzoic acid, n-propyl ester. n-Butyl 4-nitrobenzoate. Benzoic acid, 4-nitro, 3-butenyl ester. Ethyl 4-nitrobenzoate. Benzoic acid, 4-nitro-, pentyl ester. 1-Butanol, 3-methyl-, 4-nitrobenzoate. Benzoic acid, 4-nitro, 4-pentenyl ester. Benzoic acid, 4-nitro, 1,2-dimethylpropyl ester. Benzoic acid, 4-nitro, 1-methylpropyl ester. 4-Nitrobenzoic acid, heptyl ester. Benzoic acid, 4-nitro-, octyl ester. 4-Nitrobenzoic acid, dodecyl ester. 4-Nitrobenzoic acid, undecyl ester. Benzoic acid, 4-nitro, (Z)-3-hexenyl ester. Benzoic acid, 4-nitro, (E)-3-hexenyl ester.

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