Chemical Properties of 3,4-Methylenedioxyphenylacetic acid (CAS 2861-28-1)

3,4-Methylenedioxyphenylacetic acid

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InChI
InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)
InChI Key
ODVLMCWNGKLROU-UHFFFAOYSA-N
Formula
C9H8O4
SMILES
O=C(O)Cc1ccc2c(c1)OCO2
Molecular Weight1
180.16
CAS
2861-28-1
Other Names
  • 1,3-Benzodioxole-5-acetic acid
  • 1,3-Benzodioxole-5-acetic acid (homopiperonylic acid)
  • Homopiperonylic acid
  • benzo-1,3-dioxole-5-acetic acid
Sources

Physical Properties

Property Value Unit Source
Δf -251.47 kJ/mol Joback Calculated Property
Δfgas -451.17 kJ/mol Joback Calculated Property
Δfus 31.04 kJ/mol Joback Calculated Property
Δsub 122.90 ± 1.40 kJ/mol NIST
Δvap 71.90 kJ/mol Joback Calculated Property
logPoct/wat 1.042 Crippen Calculated Property
Pc 4559.21 kPa Joback Calculated Property
Tboil 653.32 K Joback Calculated Property
Tc 868.68 K Joback Calculated Property
Tfus 428.72 K Joback Calculated Property
Vc 0.457 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 313.40 J/mol×K 653.32 Joback Calculated Property
η 0.0001618 Pa×s 653.32 Joback Calculated Property
ΔfusH 24.94 kJ/mol 401.7 NIST
ΔsubH 120.10 ± 0.80 kJ/mol 355.0 NIST

Molecular Descriptors

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

Similar Compounds

Acetic acid, 3,4-dimethoxyphenyl-. Homovanillic acid. 3,4-Methylenedioxyphenyl acetone. Benzeneacetic acid, 3,4-dimethoxy-, methyl ester. 1,3-Benzodioxole, 5-(2-propenyl)-. Benzeneacetic acid, 4-hydroxy-3-methoxy-, methyl ester. 3-Ethoxy-4-hydroxyphenylacetic acid. 1,3-Benzodioxole, 5-propyl-. 3,4,5-Trimethoxyphenylacetic acid. 3,4-Methylenedioxyphenylacetonitrile. Ethyl 3,4-dimethoxyphenyl acetate. 3,5-Dimethoxy-4-hydroxyphenylacetic acid. 1,3-benzodioxole-5-propionaldehyde. Ethyl homovanillate. Homarylamine.

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