Isophthalic Acid - Materials / Alfa Chemistry

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Isophthalic Acid

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Catalog Number

ACMA00017366

Product Name

Isophthalic Acid

Category

Polymers

Description

Isophthalic acid is a white solid with a slight unpleasant odor. Sinks in water. (USCG, 1999);DryPowder; OtherSolid; PelletsLargeCrystals;COLOURLESS CRYSTALLINE POWDER.

IUPAC Name

benzene-1,3-dicarboxylic acid

Molecular Weight

166.13g/mol

Molecular Formula

C8H6O4;C6H4(COOH)2;C8H6O4

Canonical SMILES

C1=CC(=CC(=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChI Key

QQVIHTHCMHWDBS-UHFFFAOYSA-N

Boiling Point

Sublimes

Melting Point

653 °F (USCG, 1999);347.0 °C;347 °C;345-348 °C

Density

1.54 at 77 °F (USCG, 1999);1.53 at 4 °C;Relative density (water = 1): 1.54

Solubility

6.02e-04 M;Soluble in 8000 parts cold water, 460 parts boiling water; freely soluble in alcohol; practically insoluble in petroleum ether;In methanol: 4.0 g/100 g at 25 °C; in propanol: 1.7 g/100 g at 25 °C, 2.7 g/100 g at 50 °C; in glacial acetic acid: 0.23 g/100 g at 25 °C;Insoluble in benzene, ligroin and ether;Water solubility: 120 mg/L at 25 °C, 350 mg/L at 50 °C, 3200 mg/L at 100 °C;In water, 5400 mg/L at 14 °C (pH adjusted water for complete dissociation);Solubility in water: none in cold water, poor in boiling water

Color/Form

Crystalline powder;Colorless crystals;Needles from water or alcohol

Complexity

179

Covalently-Bonded Unit Count

EC Number

204-506-4

Exact Mass

166.026609g/mol

Formal Charge

Heat of Vaporization

1.0921X10+8 J/kmol at the melting point of 619.15 K (346 °C)

Heavy Atom Count

ICSC Number

0500

Log P

1.66 (LogP);log Kow = 1.66;1.66

MeSH Entry Terms

isophthalate;isophthalate, calcium (1:1)salt;isophthalate, copper (+2) salt;isophthalate, copper (+2) salt (1:1);isophthalate, disodium salt;isophthalate, iron (+2) salt;isophthalate, iron (+2) salt (1:1);isophthalic acid

Monoisotopic Mass

166.026609g/mol

NSC Number

15310

Other Experimental

Heat of formation: -802 kJ/mol at 25 °C;VP: 0.009 Pa (0.0675 mm Hg) at 100 °C;Triple point temperature and pressure = 619.15 K (estimated to be equal to the melting point), 2.8020X10+3 Pa;Boiling point = 753.00 K (Based on predicted value for phthalic acid by Meissner's method with a suitable adjustment for isomerism based on similar compound relationships.);Melting point = 619.15 K (determined in sealed tube);Density = 9.0710 kmol/cu m at 20 °C;Heat of sublimation: 106.7 kJ/mol at 25 °C;log Kow = -2.34 at pH 7 (OECD 107 method);Henry's Law constant = 2.18X10-12 atm-cu m/mol at 25 °C(est);Hydroxyl radical reaction rate constant = 1.3X10-12 cu cm/molecule-sec at 25 °C (est)

Rotatable Bond Count

RTECS Number

NT2007000

Stability

SUBLIMES WITHOUT DECOMP

UNII

X35216H9FJ

Vapor Pressure

2.6X10-8 mm Hg at 25 °C(est)

Viscosity

0.00025186 Pa-s at 619.15K (346 °C)

XLogP3