1.0 2011-09-21 00:23:05 UTC 2015-10-09 22:32:01 UTC FDB023000 Terephthalic acid Terephthalic acid is one isomer of the three phthalic acids. It finds important use as a commodity chemical, principally as a starting compound for the manufacture of polyester (specifically PET), used in clothing and to make plastic bottles. It is also known as 1,4-benzenedicarboxylic acid, and it has the chemical formula C6H4(COOH)2. -- Wikipedia [HMDB] 1,4-Benzenedicarboxylate 1,4-Benzenedicarboxylic acid Benzene-p-dicarboxylate Benzene-p-dicarboxylic acid Kyselina terftalova p-Benzenedicarboxylate p-Benzenedicarboxylic acid p-Dicarboxybenzene p-Phthalate p-Phthalic acid P-Phthelate P-Phthelic acid Para-benzenedicarboxylate Para-benzenedicarboxylic acid Terephthalate terephthalic acid TPA C8H6O4 166.1308 166.02660868 benzene-1,4-dicarboxylic acid terephthalic acid 100-21-0 OC(=O)C1=CC=C(C=C1)C(O)=O InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) KKEYFWRCBNTPAC-UHFFFAOYSA-N belongs to the class of organic compounds known as p-phthalic acid and derivatives. P-phthalic acid and derivatives are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4. P-phthalic acid and derivatives Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic homomonocyclic compounds Benzoic acids Benzoyl derivatives Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Aromatic homomonocyclic compound Benzoic acid Benzoyl Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Para_phthalic_acid benzenedicarboxylic acid Liquid logp 1.01 ALOGPS logs -1.86 ALOGPS solubility 2.29e+00 g/l ALOGPS logp 1.29 ChemAxon pka_strongest_acidic 3.32 ChemAxon iupac benzene-1,4-dicarboxylic acid ChemAxon average_mass 166.1308 ChemAxon mono_mass 166.02660868 ChemAxon smiles OC(=O)C1=CC=C(C=C1)C(O)=O ChemAxon formula C8H6O4 ChemAxon 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) ChemAxon inchikey KKEYFWRCBNTPAC-UHFFFAOYSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 40.57 ChemAxon polarizability 15.2 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 1889 Specdb::NmrTwoD 1826 Specdb::CMs 820 Specdb::CMs 21426 Specdb::CMs 29594 Specdb::CMs 29700 Specdb::CMs 29887 Specdb::CMs 30486 Specdb::CMs 32249 Specdb::CMs 38416 Specdb::CMs 146337 Specdb::MsIr 1768 Specdb::MsIr 1769 Specdb::MsIr 1770 Specdb::MsMs 2104 Specdb::MsMs 2105 Specdb::MsMs 2106 Specdb::MsMs 5777 Specdb::MsMs 5778 Specdb::MsMs 5779 Specdb::MsMs 5780 Specdb::MsMs 5781 Specdb::MsMs 5782 Specdb::MsMs 313663 Specdb::MsMs 313664 Specdb::MsMs 313665 Specdb::MsMs 359203 Specdb::MsMs 359204 Specdb::MsMs 359205 Specdb::MsMs 438563 Specdb::MsMs 438564 Specdb::MsMs 438565 Specdb::MsMs 438566 Specdb::MsMs 438567 Specdb::MsMs 2244636 Specdb::MsMs 2245498 Specdb::MsMs 2248687 Specdb::MsMs 2249710 Specdb::MsMs 2250726 HMDB02428 15702 #<Reference:0x000055ce32308788> #<Reference:0x000055ce32308580> #<Reference:0x000055ce323083a0> #<Reference:0x000055ce32308170> #<Reference:0x000055ce32307f68> #<Reference:0x000055ce32307ce8> #<Reference:0x000055ce32307ab8> #<Reference:0x000055ce32307888> #<Reference:0x000055ce32307680> #<Reference:0x000055ce323073d8> #<Reference:0x000055ce32307108> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823