Chemical Properties of Benzoic acid, 4-acetyl-, methyl ester (CAS 3609-53-8)

Benzoic acid, 4-acetyl-, methyl ester

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InChI
InChI=1S/C10H10O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-6H,1-2H3
InChI Key
QNTSFZXGLAHYLC-UHFFFAOYSA-N
Formula
C10H10O3
SMILES
COC(=O)c1ccc(C(C)=O)cc1
Molecular Weight1
178.18
CAS
3609-53-8
Other Names
  • 4-Acetylbenzoic acid, methyl
Sources

Physical Properties

Property Value Unit Source
EA 0.96 ± 0.09 eV NIST
EA 0.94 ± 0.09 eV NIST
Δf -226.74 kJ/mol Joback Calculated Property
Δfgas -382.05 kJ/mol Joback Calculated Property
Δfus 19.69 kJ/mol Joback Calculated Property
Δvap 56.69 kJ/mol Joback Calculated Property
logPoct/wat 1.68 Crippen Calculated Property
Pc 3254.14 kPa Joback Calculated Property
Tboil 590.02 K Joback Calculated Property
Tc 811.87 K Joback Calculated Property
Tfus 363.49 K Joback Calculated Property
Vc 0.52 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 315.55 J/mol×K 590.02 Joback Calculated Property
η 0.00 Pa×s 590.02 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Benzoic acid, 4-ethyl-, methyl ester. 4-Acetylbenzoic acid. Benzoic acid, 4-(1-methylethyl)-, methyl ester. 4-Ethylbenzoic acid, ethyl ester. Benzoic acid, 4-butyl-, methyl ester. 4-Isobutylbenzoic acid, methyl. 4-Tert-butylbenzoic acid methyl ester. 4-HC(O)-C6H4-COOCH3. 1,4-Benzenedicarboxylic acid dimethyl ester. 4-Ethylbenzoic acid. Benzoic acid, 4-methyl-, methyl ester. 4-Ethylbenzoic acid, 3-chloroprop-2-enyl ester. 4-Butylbenzoic acid, ethyl ester. Ethyl 4-t-butylbenzoate. 4-Ethylbenzoic acid, 3-methylbut-2-enyl ester.

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