Chemical Properties of Benzeneacetic acid, «alpha»-methyl-, methyl ester (CAS 31508-44-8)

Benzeneacetic acid, «alpha»-methyl-, methyl ester

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InChI
InChI=1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI Key
DZIQUZJSNSZOCH-UHFFFAOYSA-N
Formula
C10H12O2
SMILES
COC(=O)C(C)c1ccccc1
Molecular Weight1
164.20
CAS
31508-44-8
Other Names
  • Hydratropic acid, methyl
  • Methyl 2-phenylpropionate
  • Methyl hydratropate
Sources

Physical Properties

Property Value Unit Source
Δf -90.63 kJ/mol Joback Calculated Property
Δfgas -263.28 kJ/mol Joback Calculated Property
Δfus 14.96 kJ/mol Joback Calculated Property
Δvap 62.00 ± 0.70 kJ/mol NIST
logPoct/wat 1.96 Crippen Calculated Property
Pc 3110.57 kPa Joback Calculated Property
Tboil 530.73 K Joback Calculated Property
Tc 748.19 K Joback Calculated Property
Tfus 286.04 K Joback Calculated Property
Vc 0.51 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 300.78 J/mol×K 530.73 Joback Calculated Property
η 0.00 Pa×s 530.73 Joback Calculated Property
ΔvapH 61.80 ± 0.70 kJ/mol 301.0 NIST

Molecular Descriptors

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

Similar Compounds

Methyl tropate. Hydratropic acid, isopropyl ester. 2-(4-Formylphenyl)propanoic acid, methyl. Hydratropic acid, butyl ester. Ibuprofen methyl ester. Benzeneacetic acid, «alpha»-methyl-, (S)-. Benzeneacetic acid, «alpha»-methyl-. Benzeneacetic acid, «alpha»-methyl-, (R)-. Hydratropic acid, pentyl ester. Benzeneacetic acid, .alpha.-ethyl-, methyl ester. Hydratropic acid, hexyl ester. Hydratropic acid, isohexyl ester. Ibuprofen, ethyl ester. Hydratropic acid, heptyl ester. Hydratropic acid, hexadecyl ester.

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