Chemical Properties of 2,3,6-Trichlorobenzoic acid (CAS 50-31-7)

2,3,6-Trichlorobenzoic acid

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InChI
InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChI Key
XZIDTOHMJBOSOX-UHFFFAOYSA-N
Formula
C7H3Cl3O2
SMILES
O=C(O)c1c(Cl)ccc(Cl)c1Cl
Molecular Weight1
225.46
CAS
50-31-7
Other Names
  • 2,3,6-TBA
  • 2,3,6-TCB
  • 2,3,6-TCBA
  • 2,3,6-Tba(the herbicide)
  • 2,3,6-Trichlorbenzoesaeure
  • 2,3,6-Trichlorobenzoic acid
  • Acide trichlorobenzoique
  • Benzabar
  • Benzac 1,281
  • Benzac-1281
  • Benzak
  • Fen-all
  • HC 1281
  • Kyselina 2,3,6-trichlorbenzoova
  • NCI-C60242
  • T-2
  • TCB
  • TCBA
  • Tribac
  • Trichlorobenzoic acid
  • Trisben
  • Trysben
Sources

Physical Properties

Property Value Unit Source
Δf -209.95 kJ/mol Joback Calculated Property
Δfgas -297.72 kJ/mol Joback Calculated Property
Δfus 25.04 kJ/mol Joback Calculated Property
Δvap 72.02 kJ/mol Joback Calculated Property
logPoct/wat 3.35 Crippen Calculated Property
Pc 4109.14 kPa Joback Calculated Property
Tboil 659.52 K Joback Calculated Property
Tc 883.58 K Joback Calculated Property
Tfus 402.70 ± 0.20 K NIST
Vc 0.49 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 247.03 J/mol×K 659.52 Joback Calculated Property
η 0.00 Pa×s 659.52 Joback Calculated Property
ΔfusH 23.85 kJ/mol 402.7 NIST
ΔfusH 23.85 kJ/mol 402.7 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 4
-OH (alcohol) 1
>C=O (nonring) 1
-Cl 3
=CH- (ring) 2

Similar Compounds

Chlorthal. Benzoic acid, 2,3,6-trichloro-, methyl ester. Benzoic acid, 2,5-dichloro-. Monomethyl 2,3,5,6-tetrachloroterephthalate. Benzoic acid, 2,6-dichloro-. 2,3,6-Trichlorobenzaldehyde. Benzoic acid, 2,4,6-trichloro-. 2,4-Dichlorobenzoic acid. Ethyl-2,5-dichlorobenzoate. Benzoic acid, 2-chloro-. 3,5-Dichlorobenzoic acid. Benzoic acid, 2,4-dichloro-, methyl ester. 1,4-Benzenedicarboxylic acid, 2-chloro-, dimethyl ester. 2,3-Dichlorobenzaldehyde. Benzoic acid, 3,4-dichloro-.

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