Chemical Properties of Butanoic acid, 3-oxo-, phenylmethyl ester (CAS 5396-89-4)

Butanoic acid, 3-oxo-, phenylmethyl ester

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InChI
InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI Key
WOFAGNLBCJWEOE-UHFFFAOYSA-N
Formula
C11H12O3
SMILES
CC(=O)CC(=O)OCc1ccccc1
Molecular Weight1
192.21
CAS
5396-89-4
Other Names
  • Acetoacetic acid, benzyl ester
  • Benzyl 3-oxobutanoate
  • Benzyl acetoacetate
  • Benzyl acetylacetate
  • NSC 4391
  • Phenylmethyl 3-oxobutanoate
Sources

Physical Properties

Property Value Unit Source
Δf -208.69 kJ/mol Joback Calculated Property
Δfgas -391.22 kJ/mol Joback Calculated Property
Δfus 22.67 kJ/mol Joback Calculated Property
Δvap 58.26 kJ/mol Joback Calculated Property
logPoct/wat 1.71 Crippen Calculated Property
Pc 2973.04 kPa Joback Calculated Property
Tboil 430.70 K NIST
Tc 824.86 K Joback Calculated Property
Tfus 362.24 K Joback Calculated Property
Vc 0.57 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 363.58 J/mol×K 607.92 Joback Calculated Property
η 0.00 Pa×s 607.92 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
>C=O (nonring) 2
=CH- (ring) 5
=C< (ring) 1
-CH2- 2
-CH3 1

Similar Compounds

Butanoic acid, phenylmethyl ester. Pentanoic acid, phenylmethyl ester. Butanoic acid, 3-methyl-, phenylmethyl ester. Propanoic acid, phenylmethyl ester. Hexanoic acid, phenylmethyl ester. Pentanoic acid, 4-oxo-, phenylmethyl ester. Butanoic acid, 2-methyl-, phenylmethyl ester. Eicosanoic acid, phenylmethyl ester. Decanoic acid, phenylmethyl ester. Octanoic acid, phenylmethyl ester. Benzyl undecanoate. benzyl docosanoate. Dodecanoic acid, phenylmethyl ester. Heptadecanoic acid, phenylmethyl ester. Dibenzyl sebacate.

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