Chemical Properties of O-cyanobenzoic acid (CAS 3839-22-3)

O-cyanobenzoic acid

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InChI
InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
InChI Key
DTNSDCJFTHMDAK-UHFFFAOYSA-N
Formula
C8H5NO2
SMILES
N#Cc1ccccc1C(=O)O
Molecular Weight1
147.13
CAS
3839-22-3
Other Names
  • 2-Cyanobenzoic acid
  • Benzoic acid, 2-cyano-
Sources

Physical Properties

Property Value Unit Source
Δf -13.30 kJ/mol Joback Calculated Property
Δfgas -83.32 kJ/mol Joback Calculated Property
Δfus 17.32 kJ/mol Joback Calculated Property
Δsub 114.60 ± 1.30 kJ/mol NIST
Δvap 70.24 kJ/mol Joback Calculated Property
logPoct/wat 1.26 Crippen Calculated Property
Pc 4216.56 kPa Joback Calculated Property
Tboil 662.23 K Joback Calculated Property
Tc 883.54 K Joback Calculated Property
Tfus 394.60 K Joback Calculated Property
Vc 0.43 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 247.34 J/mol×K 662.23 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Benzoic acid, 2-methyl-. Benzoic acid, 2-formyl-. Ammonium o-phthalate. Ammonium acid o-phthalate. 1,2-Benzenedicarboxylic acid. 2-Cyanobenzaldehyde. Benzoic acid, 2,6-dimethyl-. Benzoic acid, 2,4-dimethyl-. Benzoic acid, 2-methyl-, methyl ester. Benzoic acid, 2,5-dimethyl-. Benzoic acid, 2,4,6-trimethyl-. Benzoic acid, 2,3-dimethyl-. Benzoic acid, 2,4,5-trimethyl-. Ethyl o-methylbenzoate. 1(3H)-Isobenzofuranone.

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