Chemical Properties of Benzoic acid, 4-nitro, 1-methylpropyl ester (CAS 39994-84-8)

Benzoic acid, 4-nitro, 1-methylpropyl ester

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InChI
InChI=1S/C11H13NO4/c1-3-8(2)16-11(13)9-4-6-10(7-5-9)12(14)15/h4-8H,3H2,1-2H3
InChI Key
OQECQIDEZLGVDR-UHFFFAOYSA-N
Formula
C11H13NO4
SMILES
CCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1
Molecular Weight1
223.23
CAS
39994-84-8
Other Names
  • Benzoic acid, 4-nitro, 1-methylpropyl ester
  • Benzoic acid, 4-nitro, 1-methylpropyll ester
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 2.550 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 0.643 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
-CH3 2
=CH- (ring) 4
-NO2 1
=C< (ring) 2
-CH2- 1
>C=O (nonring) 1

Similar Compounds

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

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