Chemical Properties of 4-Nitrobenzoic acid, hex-4-yn-3-yl ester

4-Nitrobenzoic acid, hex-4-yn-3-yl ester

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InChI
InChI=1S/C13H13NO4/c1-3-5-12(4-2)18-13(15)10-6-8-11(9-7-10)14(16)17/h6-9,12H,4H2,1-2H3
InChI Key
KLQGTLNYSZNHAU-UHFFFAOYSA-N
Formula
C13H13NO4
SMILES
CC#CC(CC)OC(=O)c1ccc([N+](=O)[O-])cc1
Molecular Weight1
247.25
Sources

Physical Properties

Property Value Unit Source
Δf 163.35 kJ/mol Joback Calculated Property
Δfgas -75.13 kJ/mol Joback Calculated Property
Δfus 36.83 kJ/mol Joback Calculated Property
Δvap 74.98 kJ/mol Joback Calculated Property
logPoct/wat 2.55 Crippen Calculated Property
Pc 2701.41 kPa Joback Calculated Property
Tboil 765.19 K Joback Calculated Property
Tc 1017.91 K Joback Calculated Property
Tfus 582.08 K Joback Calculated Property
Vc 0.72 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 502.01 J/mol×K 765.19 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

4-Nitrobenzoic acid, 2-methyloct-5-yn-4-yl ester. Benzoic acid, 4-nitro, 1-methylpropyl ester. 4-Nitrobenzoic acid, 2,7-dimethyloct-7-en-5-yn-4-yl ester. 4-Nitrobenzoic acid, tridec-2-ynyl ester. Benzoic acid, 4-nitro, 1,2-dimethylpropyl ester. Benzoic acid, 4-nitro, 1-methyl-3-butenyl ester. 4-Nitrobenzoic acid, 2-pentyl ester. Benzoic acid, 4-nitro, 2-propynyl ester. P-nitrobenzoic acid, n-propyl ester. Benzoic acid, 4-nitro-, 1-methylethyl ester. P-nitrobenzoic acid, isobutyl ester. 4-Nitrobenzoic acid, 2,6-dimethylnon-1-en-3-yn-5-yl ester. n-Butyl 4-nitrobenzoate. Benzoic acid, 4-nitro-, pentyl ester. Benzoic acid, 4-nitro, 3-butenyl ester.

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