Chemical Properties of 4-Nitrobenzoic acid, 2-pentyl ester (CAS 100391-69-3)

4-Nitrobenzoic acid, 2-pentyl ester

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InChI
InChI=1S/C12H15NO4/c1-3-4-9(2)17-12(14)10-5-7-11(8-6-10)13(15)16/h5-9H,3-4H2,1-2H3
InChI Key
BAJPTXADVLNCKW-UHFFFAOYSA-N
Formula
C12H15NO4
SMILES
CCCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1
Molecular Weight1
237.25
CAS
100391-69-3
Other Names
  • Benzoic acid, 4-nitro, 1-methylbutyl ester
Sources

Physical Properties

Property Value Unit Source
Δf -47.87 kJ/mol Joback Calculated Property
Δfgas -326.79 kJ/mol Joback Calculated Property
Δfus 31.11 kJ/mol Joback Calculated Property
Δvap 70.60 kJ/mol Joback Calculated Property
logPoct/wat 2.94 Crippen Calculated Property
Pc 2530.27 kPa Joback Calculated Property
Tboil 733.31 K Joback Calculated Property
Tc 966.01 K Joback Calculated Property
Tfus 464.71 K Joback Calculated Property
Vc 0.70 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 498.12 J/mol×K 733.31 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- 2
-CH3 2

Similar Compounds

Benzoic acid, 4-nitro, 1-methylpropyl ester. n-Butyl 4-nitrobenzoate. Benzoic acid, 4-nitro, 1,2-dimethylpropyl ester. Benzoic acid, 4-nitro-, pentyl ester. Benzoic acid, 4-nitro, 1-methyl-3-butenyl ester. Benzoic acid, 4-nitro, 4-pentenyl ester. 1-Butanol, 3-methyl-, 4-nitrobenzoate. 4-Nitrobenzoic acid, heptyl ester. 4-Nitrobenzoic acid, undecyl ester. 4-Nitrobenzoic acid, dodecyl ester. Benzoic acid, 4-nitro-, octyl ester. P-nitrobenzoic acid, n-propyl ester. Benzoic acid, 4-nitro-, 1-methylethyl ester. P-nitrobenzoic acid, isobutyl ester. Benzoic acid, 4-nitro, 3-butenyl ester.

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