Chemical Properties of 3,4-dihydroxybenzoic acid (CAS 99-50-3)

3,4-dihydroxybenzoic acid

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InChI
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChI Key
YQUVCSBJEUQKSH-UHFFFAOYSA-N
Formula
C7H6O4
SMILES
O=C(O)c1ccc(O)c(O)c1
Molecular Weight1
154.12
CAS
99-50-3
Other Names
  • 3,4-Dihydroxybenzoic acid
  • 4-Carboxy-1,2-dihydroxybenzene
  • Protocatechuic acid
Sources

Physical Properties

Property Value Unit Source
Δf -454.51 kJ/mol Joback Calculated Property
Δfgas -570.71 kJ/mol Joback Calculated Property
Δfus 25.18 kJ/mol Joback Calculated Property
Δsub 135.10 ± 1.20 kJ/mol NIST
Δvap 82.91 kJ/mol Joback Calculated Property
logPoct/wat 0.796 Crippen Calculated Property
Pc 8175.04 kPa Joback Calculated Property
Tboil 693.53 K Joback Calculated Property
Tc 922.45 K Joback Calculated Property
Tfus 529.26 K Joback Calculated Property
Vc 0.277 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 267.80 J/mol×K 693.53 Joback Calculated Property
η 0.0000008 Pa×s 693.53 Joback Calculated Property
ΔfusH 31.20 kJ/mol 472.3 NIST
ΔsubH 132.30 ± 1.20 kJ/mol 395.0 NIST

Molecular Descriptors

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

Similar Compounds

Benzoic acid, 3,4,5-trihydroxy-. Benzoic acid, 3,4-dihydroxy-, methyl ester. 3-Hydroxy-4-methoxybenzoic acid. Benzoic acid, 4-hydroxy-3-methoxy-. Benzoic acid, 3-hydroxy-. Benzoic acid, 3,4-dihydroxy-, ethyl ester. 4-Methoxy-3,5-dihydroxybenzoic acid. 3,5-dihydroxybenzoic acid. Benzoic acid, 3,4-dimethoxy-. Gallic acid, ethyl ester. 2,3,4-Trihydroxybenzoic acid. Benzoic acid, 4-hydroxy-3,5-dimethoxy-. Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester. 3,4-Dihydroxybenzaldehyde. Benzoic acid, 3,4,5-trihydroxy-, propyl ester.

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