Chemical Properties of Vanillic acid, n-butyl ester (CAS 5348-74-3)

Vanillic acid, n-butyl ester

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InChI
InChI=1S/C12H16O4/c1-3-4-7-16-12(14)9-5-6-10(13)11(8-9)15-2/h5-6,8,13H,3-4,7H2,1-2H3
InChI Key
TUOSEEPBHUCCAO-UHFFFAOYSA-N
Formula
C12H16O4
SMILES
CCCCOC(=O)c1ccc(O)c(OC)c1
Molecular Weight1
224.25
CAS
5348-74-3
Other Names
  • butyl vanillate
Sources

Physical Properties

Property Value Unit Source
Δf -340.60 kJ/mol Joback Calculated Property
Δfgas -620.28 kJ/mol Joback Calculated Property
Δfus 30.25 kJ/mol Joback Calculated Property
Δvap 69.82 kJ/mol Joback Calculated Property
logPoct/wat 2.36 Crippen Calculated Property
Pc 2841.41 kPa Joback Calculated Property
Tboil 684.95 K Joback Calculated Property
Tc 899.10 K Joback Calculated Property
Tfus 470.05 K Joback Calculated Property
Vc 0.61 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 472.12 J/mol×K 684.95 Joback Calculated Property
η 0.00 Pa×s 684.95 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

n-Butyl 3,4-dimethoxybenzoate. Vanillic acid, heptyl ester. Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester. Ethyl syringoate. Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester. Benzoic acid, 3-methoxy-, butyl ester. Benzoic acid, 3-methoxy-, 3-methylbutyl ester. M-methoxybenzoic acid, pentyl ester. Benzoic acid, 3,4-dimethoxy-, methyl ester. m-Methoxybenzoic acid, hexyl ester. Benzoic acid, 3-methoxy-, heptyl ester. M-methoxybenzoic acid, octyl ester. Benzoic acid, 3-methoxy-, nonyl ester. Benzoic acid, 3-methoxy-, pentadecyl ester. Benzoic acid, 3-methoxy-, tridecyl ester.

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