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Terephthalic Acid

Catalog Number
ACMA00017192
Product Name
Terephthalic Acid
Category
Polymers
Description
Terephthalic acid is a white powder. (NTP, 1992);DryPowder; PelletsLargeCrystals;Solid;WHITE CRYSTALLINE POWDER.;White powder
IUPAC Name
terephthalic acid
Molecular Weight
166.13g/mol
Molecular Formula
C8H6O4;C6H4(COOH)2;C8H6O4
Canonical SMILES
C1=CC(=CC=C1C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChI Key
KKEYFWRCBNTPAC-UHFFFAOYSA-N
Boiling Point
greater than 572 °F at 760 mm Hg (sublimes without melting) (NTP, 1992);>572°F (sublimes)
Melting Point
Sublimes (NTP, 1992);427 °C (sealed tube);>300°C;sublimes
Flash Point
500 °F (260 °C) (Open cup);260 °C
Density
1.51 (NTP, 1992);Specific gravity = 1.522 at 25 °C;Relative density (water = 1): 1.51;1.51
Solubility
Insoluble (NTP, 1992);9.03e-05 M;Insoluble in chloroform, ether, acetic acid; slightly soluble in alcohol; soluble in alkalies;Solubilities at 25 °C (g/100 g solvent): water = 0.0017, glacial acetic acid = 0.013, methanol = 0.1, dimethylformamide = 6.7, dimethyl sulfoxide = 19.0;In water, 15 mg/L at 20 °C;0.015 mg/mL at 20 °C;Solubility in water, g/100ml at 20 °C: 0.28
Application
Terephthalic acid serves a critical role as a key chemical precursor in the manufacturing of synthetic materials, prominently polyester fibers such as poly(ethylene terephthalate) (PET). Recognized for its utility in producing clothing and plastic bottles, this benzenedicarboxylic acid, characterized by carboxy groups on positions 1 and 4 of its benzene ring, is extensively utilized in global industries. While it exists as a white crystalline solid with limited solubility attributes and sublimates upon heating, its primary application is in the high-tonnage production of PET. The substantial worldwide consumption of terephthalic acid underscores its importance, with several million tonnes produced annually to meet the insatiable demand for PET, as well as other engineering polymers like poly(butylene terephthalate).
Color/Form
Needles;White crystals or powder
Complexity
169
Covalently-Bonded Unit Count
1
EC Number
202-830-0
Exact Mass
166.026609g/mol
Formal Charge
0
Heavy Atom Count
12
ICSC Number
0330
Log P
2.0 (LogP);log Kow = 2.00;2.00;1.96
MeSH Entry Terms
disodium terephthalate;terephthalate;terephthalic acid
Monoisotopic Mass
166.026609g/mol
NSC Number
36973
Other Experimental
Sublimes at 402 °C;Vapor pressure: 1.3 kPa at 303 °C; 13.3 kPa at 353 °C; 26.7 kPa at 370 °C; 53.3 kPa at 387 °C; 101.3 kPa at 404 °C;Vapor pressure = 0.097 kPa at 250 °C;Henry's Law constant = 3.9X10-13 atm-cu m/mole at 25 °C (est);Hydroxyl radical reaction rate constant = 1.2X10-12 cu cm/molec-sec at 25 °C (est)
Rotatable Bond Count
2
RTECS Number
WZ0875000
UNII
6S7NKZ40BQ
Vapor Pressure
9.20e-06 mmHg;6X10-11 mm Hg at 25 °C /Antoine extrapolation from higher temperatures/;Vapor pressure, Pa at 20 °C:
XLogP3
2
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