1.02011-09-21 00:23:05 UTC2015-10-09 22:32:01 UTCFDB023000Terephthalic acidTerephthalic 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-Benzenedicarboxylate1,4-Benzenedicarboxylic acidBenzene-p-dicarboxylateBenzene-p-dicarboxylic acidKyselina terftalovap-Benzenedicarboxylatep-Benzenedicarboxylic acidp-Dicarboxybenzenep-Phthalatep-Phthalic acidP-PhthelateP-Phthelic acidPara-benzenedicarboxylatePara-benzenedicarboxylic acidTerephthalateterephthalic acidTPAC8H6O4166.1308166.02660868benzene-1,4-dicarboxylic acidterephthalic acid100-21-0OC(=O)C1=CC=C(C=C1)C(O)=OInChI=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 derivativesOrganic compoundsBenzenoidsBenzene and substituted derivativesBenzoic acids and derivativesAromatic homomonocyclic compoundsBenzoic acidsBenzoyl derivativesCarboxylic acidsDicarboxylic acids and derivativesHydrocarbon derivativesOrganic oxidesOrganooxygen compoundsAromatic homomonocyclic compoundBenzoic acidBenzoylCarboxylic acidCarboxylic acid derivativeDicarboxylic acid or derivativesHydrocarbon derivativeOrganic oxideOrganic oxygen compoundOrganooxygen compoundPara_phthalic_acidbenzenedicarboxylic acidLiquidlogp1.01logs-1.86solubility2.29e+00 g/llogp1.29pka_strongest_acidic3.32iupacbenzene-1,4-dicarboxylic acidaverage_mass166.1308mono_mass166.02660868smilesOC(=O)C1=CC=C(C=C1)C(O)=OformulaC8H6O4inchiInChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)inchikeyKKEYFWRCBNTPAC-UHFFFAOYSA-Npolar_surface_area74.6refractivity40.57polarizability15.2rotatable_bond_count2acceptor_count4donor_count2physiological_charge-2formal_charge0Specdb::NmrOneD1889Specdb::NmrTwoD1826Specdb::CMs820Specdb::CMs21426Specdb::CMs29594Specdb::CMs29700Specdb::CMs29887Specdb::CMs30486Specdb::CMs32249Specdb::CMs38416Specdb::CMs146337Specdb::MsIr1768Specdb::MsIr1769Specdb::MsIr1770Specdb::MsMs2104Specdb::MsMs2105Specdb::MsMs2106Specdb::MsMs5777Specdb::MsMs5778Specdb::MsMs5779Specdb::MsMs5780Specdb::MsMs5781Specdb::MsMs5782Specdb::MsMs313663Specdb::MsMs313664Specdb::MsMs313665Specdb::MsMs359203Specdb::MsMs359204Specdb::MsMs359205Specdb::MsMs438563Specdb::MsMs438564Specdb::MsMs438565Specdb::MsMs438566Specdb::MsMs438567Specdb::MsMs2244636Specdb::MsMs2245498Specdb::MsMs2248687Specdb::MsMs2249710Specdb::MsMs2250726HMDB0242815702#<Reference:0x00005556745a0fd0>#<Reference:0x00005556745a0dc8>#<Reference:0x00005556745a0c10>#<Reference:0x00005556745a0a30>#<Reference:0x00005556745a07b0>#<Reference:0x00005556745a05a8>#<Reference:0x00005556745a03f0>#<Reference:0x00005556745a0210>#<Reference:0x00005556745a0058>#<Reference:0x000055567459fe00>#<Reference:0x000055567459fc48>AnatidaeType 1specificAnatidae8830BeefaloType 1specificBos taurus X Bison bison297284BisonType 1specificBison bison9901BuffaloType 1specificBubalus bubalis89462Cattle (Beef, Veal)Type 1specificBos taurus9913ChickenType 1specificGallus gallus9031Columbidae (Dove, Pigeon)Type 1specificColumbidae8930DeerType 1specificCervidae9850Domestic goatType 1specificCapra aegagrus hircus9925Domestic pigType 1specificSus scrofa domestica9825ElkType 1specificCervus canadensis1574408EmuType 1specificDromaius novaehollandiae8790European rabbitType 1specificOryctolagus9984Greylag gooseType 1specificAnser anser8843Guinea henType 1specificNumida meleagris8996HorseType 1specificEquus caballus9796Mallard duckType 1specificAnas platyrhynchos8839Mountain hareType 1specificLepus timidus62621Mule deerType 1specificOdocoileus9871OstrichType 1specificStruthio camelus8801PheasantType 1specificPhasianus colchicus9054QuailType 1specificPhasianidae9005RabbitType 1specificLeporidae9979Rock ptarmiganType 1specificLagopus muta64668Sheep (Mutton, Lamb)Type 1specificOvis aries9940SquabType 1specificColumba8931TurkeyType 1specificMeleagris gallopavo9103Velvet duckType 1specificMelanitta fusca371864Wild boarType 1specificSus scrofa9823