Chemical Properties of gentisic acid (CAS 490-79-9)

gentisic acid

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InChI
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
InChI Key
WXTMDXOMEHJXQO-UHFFFAOYSA-N
Formula
C5H11NO2
SMILES
O=C(O)c1cc(O)ccc1O
Molecular Weight1
117.15
CAS
490-79-9
Other Names
  • 2,5-Dhba
  • 2,5-Dihydroxybenzoic acid
  • 2,5-Dioxybenzoic acid
  • 3,6-Dihydroxybenzoic acid
  • 5-Hydroxysalicylic acid
  • Benzoic acid, 2,5-dihydroxy-
  • Gensigen
  • Gensigon
  • Gentisate
  • Gentisinic acid
  • Hydroquinonecarboxylic acid
  • Kyselina 2,5-dihydroxybenzoova
  • Kyselina gentisinova
  • NSC 27224
  • Salicylic acid, 5-hydroxy-
Sources

Physical Properties

Property Value Unit Source
PAff 531.60 ± 1.30 kJ/mol NIST
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 130.40 ± 1.30 kJ/mol NIST
Δvap 82.91 kJ/mol Joback Calculated Property
logPoct/wat 0.80 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 0.28 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 0.00 Pa×s 693.53 Joback Calculated Property
ΔfusH 20.80 kJ/mol 476.2 NIST
ΔsubH 117.90 ± 1.40 kJ/mol 370.5 NIST
ΔsubH 128.10 ± 1.40 kJ/mol 380.5 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, 2,3-dihydroxy-. Benzoic acid, 2,5-dihydroxy-, methyl ester. Benzoic acid, 2-hydroxy-. 2-Hydroxy-4-methylbenzoic acid. Benzoic acid, 3-hydroxy-. Benzoic acid, 2,5-dimethoxy-. 2,3-Dihydroxyterephthalic acid. Benzoic acid, 2,6-dihydroxy-. 3-Hydroxy-4-methylbenzoic acid. 2,3,4-Trihydroxybenzoic acid. 3,5-dihydroxybenzoic acid. 2,4-Dihydroxybenzoic acid. Methyl 2-hydroxy-5-methoxybenzoate. Benzoic acid, 2,3-dihydroxy-, methyl ester. 1,4-Benzenedicarboxylic acid, 2-hydroxy-, 1,4-dimethyl ester.

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