Chemical Properties of Sebacic acid, isobutyl 3-methyl-2-nitrobenzyl ester

Sebacic acid, isobutyl 3-methyl-2-nitrobenzyl ester

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InChI
InChI=1S/C22H33NO6/c1-17(2)15-28-20(24)13-8-6-4-5-7-9-14-21(25)29-16-19-12-10-11-18(3)22(19)23(26)27/h10-12,17H,4-9,13-16H2,1-3H3
InChI Key
FOHYQYGVRGNKIB-UHFFFAOYSA-N
Formula
C22H33NO6
SMILES
Cc1cccc(COC(=O)CCCCCCCCC(=O)OCC(C)C)c1[N+](=O)[O-]
Molecular Weight1
407.50
Sources

Physical Properties

Property Value Unit Source
Δf -207.22 kJ/mol Joback Calculated Property
Δfgas -789.46 kJ/mol Joback Calculated Property
Δfus 59.41 kJ/mol Joback Calculated Property
Δvap 102.68 kJ/mol Joback Calculated Property
logPoct/wat 5.266 Crippen Calculated Property
Pc 1175.24 kPa Joback Calculated Property
Tboil 1043.38 K Joback Calculated Property
Tc 1277.70 K Joback Calculated Property
Tfus 662.09 K Joback Calculated Property
Vc 1.284 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1107.35 J/mol×K 1043.38 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 2
>CH- 1
-CH3 3
=CH- (ring) 3
-NO2 1
=C< (ring) 3
-CH2- 10
>C=O (nonring) 2

Similar Compounds

Sebacic acid, 3-methyl-2-nitrobenzyl propyl ester. Sebacic acid, ethyl 3-methyl-2-nitrobenzyl ester. Sebacic acid, butyl 3-methyl-2-nitrobenzyl ester. Sebacic acid, 3-methyl-2-nitrobenzyl pentyl ester. Glutaric acid, isobutyl 3-methyl-2-nitrobenzyl ester. Glutaric acid, 3-methyl-2-nitrobenzyl octyl ester. Glutaric acid, 3-methyl-2-nitrobenzyl nonyl ester. Glutaric acid, decyl 3-methyl-2-nitrobenzyl ester. Glutaric acid, 3-methyl-2-nitrobenzyl undecyl ester. Glutaric acid, heptyl 3-methyl-2-nitrobenzyl ester. Glutaric acid, dodecyl 3-methyl-2-nitrobenzyl ester. Glutaric acid, 3-methyl-2-nitrobenzyl propyl ester. Glutaric acid, hexyl 3-methyl-2-nitrobenzyl ester. Glutaric acid, ethyl 3-methyl-2-nitrobenzyl ester. Glutaric acid, butyl 3-methyl-2-nitrobenzyl ester.

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