Benzene-1,4-dicarboxylic acid
Terephthalic acid
CAS: 100-21-0
Molecular Formula: C8H6O4
Benzene-1,4-dicarboxylic acid - Names and Identifiers
| Name | Terephthalic acid |
| Synonyms | PTA Terephthalic a P-Phthelic Acid p-Phthalic acid 1,4-phthalicacid Terephthalic acid acideterephtalique Acide terephtalique Kyselina terftalova 1,4-dicarboxybenzene Kyselina tereftalova acideterephtalique(french) Benzene-p-dicarboxylic acid Benzene-1,4-dicarboxylic acid (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one |
| CAS | 100-21-0 |
| EINECS | 202-830-0 |
| InChI | InChI=1/C8H6O4/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1 |
Benzene-1,4-dicarboxylic acid - Physico-chemical Properties
| Molecular Formula | C8H6O4 |
| Molar Mass | 166.13 |
| Density | 1.58 g/cm3 at 25 °C |
| Melting Point | >300 °C (lit.) |
| Boling Point | 214.32°C (rough estimate) |
| Flash Point | 260°C |
| Water Solubility | slightly soluble in water (0,017 g/L at 25°C) |
| Solubility | Slightly soluble in hot ethanol, soluble in alkali, almost insoluble in water, chloroform, ether and acetic acid. |
| Vapor Presure | <0.01 mm Hg ( 20 °C) |
| Appearance | White powder |
| Color | White |
| Exposure Limit | ACGIH: TWA 10 mg/m3 |
| Merck | 14,9162 |
| BRN | 1909333 |
| pKa | 3.51(at 25℃) |
| PH | 3.36(1 mM solution);2.79(10 mM solution);2.26(100 mM solution) |
| Storage Condition | Sealed in dry,Room Temperature |
| Stability | Stable. Combustible. Incompatible with strong oxidizing agents. |
| Refractive Index | 1.5100 (estimate) |
| MDL | MFCD00002558 |
| Physical and Chemical Properties | Character White needle-like crystal or powder. The relative density of 1.510g/cm3 soluble in alkali solution, soluble in hot ethanol, insoluble in water, ether, acetic acid and chloroform. |
| Use | It is an important raw material for the manufacture of polyester resin, film, fiber, insulating paint and engineering plastics |
Benzene-1,4-dicarboxylic acid - Risk and Safety
| Hazard Symbols | Xi - Irritant |
| Risk Codes | 36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. |
| WGK Germany | 3 |
| RTECS | WZ0875000 |
| TSCA | Yes |
| HS Code | 2917 36 00 |
| Toxicity | LD50 orally in Rabbit: > 6400 mg/kg |
Benzene-1,4-dicarboxylic acid - Upstream Downstream Industry
| Raw Materials | p-Xylene Acetic acid |
| Downstream Products | Dimethyl terephthalate Terephthaloyl chloride dioctyl terephthalate |
Benzene-1,4-dicarboxylic acid - Reference
| Reference Show more | 1. Wei Bin, Hu Xueqing, Song Yanan, et al. Metabonomics Study on "Different Diseases and Same Syndrome" after Colorectal Cancer and Liver Cancer Surgery [J]. World Science and Technology-Modernization of Traditional Chinese Medicine, 2016, 18(9):1500-1506. 2. Pu Feng, Jinli Chen, Chaoran Fan, Guohuan Huang, Yuzhi Yu, Jia Wu, Baofeng Lin, an eco-friendly MIL-101 @ CMCS double-coated dinotefuran for long-acting active release and sustainable control,Journal of Cleaner Production,Volume 265,2020,121851,ISS 3. Pu Feng, Guohuan Huang, Chaoran Fan, Yanming Li, Chuanhui Xu, Lihua Fu, Baofeng Lin, A dual stimuli-responsive and safer controlled release platform of pesticide through constructing UiO-66-based alginate hydrogel, polymer Testing, Volume 97, 2021, 107152, 4. [IF = 16.806] Yajan Liu et al."Boosting Antitumor Sonodynamic Therapy Efficacy of Black Phosphorus via Covalent Functionalization." Adv Sci. 2021 Oct;8(20):2102422 5. [IF = 9.297] Pu Feng et al."An eco-friendly MIL-101 @ CMCS double-coated dinotefuran for long-acting active release and sustainable pest control." J Clean Prod. 2020 Aug;265:121851 6. [IF = 7.086] Wenqiang Gao et al."Visible-light-drive photo-Fenton degradation of organic pollutants by a novel porphyrin-based porous organic polymer at neutral pH." Chemosphere. 2020 Mar;243:125334 7. [IF = 6.291] Ying Su et al."Zr-MOF modified cotton fiber for pipette tip solid-phase extraction of four phenoxy herbicides in complex samples." Ecotox Environ Safe. 2020 Sep;201:110764 8. [IF = 5.645] Tingting Cai et al."Synthesis of bio-based Cyclic carbonate from vegetable oil methyl ester by CO2 fixation with acid-base pair MOFs." Ind Crop Prod. 2020 Mar;145:112155 9. [IF = 5.279] Lixia Shi et al."Enhanced Extracellular Production of IsPETase in Escherichia coli via Engineering of the pelB Signal Peptide." J Agr Food Chem. 2021;69(7):2245-2252 10. [IF = 4.282] Pu Feng et al."A dual stimuli-responsive and safer controlled release platform of pesticide through constructing UiO-66-based alginate hydrogel." Polym Test. 2021 May;97:107152 11. [IF = 3.72] Tao Bao et al."Hydrophilic Carboxyl Cotton for in Situ Growth of UiO-66 and Its Application as Adsorbents." Ind Eng Chem Res. 2019;58(44):20331-20339 |
Benzene-1,4-dicarboxylic acid - Nature
Open Data Verified Data
White needle-like crystals or powders. Flammable. Low toxicity. Density 1.510g/cm3. Sublimation at about 402 °c under normal pressure. In a sealed tube, it was melted at about 425 °c. Soluble in alkali solution, soluble in hot ethanol, insoluble in water, ether, acetic acid and chloroform.
Last Update：2024-01-02 23:10:35
Benzene-1,4-dicarboxylic acid - Preparation Method
Open Data Verified Data
- low-temperature oxidation of p-xylene raw material p-xylene in acetic acid solvent, cobalt acetate (or manganese acetate) and bromide as catalyst, triacetaldehyde as oxidation promoter, at a temperature of 100 N130 ° C. And a pressure of 3MPa, a one-step low-temperature oxidation is carried out with air, and the reaction product is washed with acetic acid and then dried to give the product terephthalic acid.
- High Temperature Oxidation of p-xylene p-xylene with acetic acid as solvent, cobalt acetate, manganese acetate as catalyst, in the presence of tetrabromoethane, at a temperature of 220 ℃ and pressure of 1.5 ~ 3MPa oxidation. The reaction product is dissolved in water at 6.5 to 7.0 MPa to form an aqueous solution of terephthalic acid. Then the PD/activated carbon was used as a catalyst for hydrotreating to remove trace amounts of p-carboxybenzaldehyde. After crystallization, washing and drying, the final product terephthalic acid was obtained.
Last Update：2022-01-01 10:43:44
Benzene-1,4-dicarboxylic acid - Introduction
Sublimation without melting at about 300 ℃.
Last Update：2022-10-16 17:11:18
Benzene-1,4-dicarboxylic acid - Use
Open Data Verified Data
The manufacture of polyester fiber, film, plastic products, insulating paint and plasticizer is an important raw material, also used as a dye intermediate.
Last Update：2022-01-01 10:43:43
Benzene-1,4-dicarboxylic acid - Safety
Open Data Verified Data
- This product is low toxicity, its toxicity and phthalic acid is basically the same. The oral LD50 of rats was 6.0g/kg. The lethal dose was 800mg/kg injected into the peritoneal cavity. The skin irritation is not as strong as phthalic acid, and does not show sensitization. Allergy symptoms, wheezing, ulcers and the like occurring during the production process are caused by impurities of the raw materials, and can be decomposed and detoxified in the same way as phthalic acid in the organism. Allergy, contact with this product can cause skin rash or bronchial asthma or bronchitis. Dust masks should be worn during operation. The maximum allowable concentration in air is 0.1 mg/m3.
- the use of plastic bag shell bag or polypropylene woven bag packaging, each bag 20kg. Store in a cool, ventilated and dry place. Protection against heat, sun and moisture. Storage and Transportation shall be in accordance with the provisions for general combustible chemicals.
Last Update：2022-01-01 10:43:45
Benzene-1,4-dicarboxylic acid - Reference Information
| LogP | 2 at 25℃ |
| EPA chemical information | Information provided by: ofmpub.epa.gov (external link) |
| bulk organic raw materials | terephthalic acid (PTA) is one of the important bulk organic raw materials and is widely used in various aspects of the national economy such as chemical fiber, light industry, electronics, and construction. At the same time, the application of PTA is relatively concentrated. More than 90% of PTA in the world is used to produce polyethylene terephthalate (polyester, PET). 0.85-0.86 tons of PTA and 0.33-0.34 tons of MEG (ethylene glycol) are required to produce 1 ton of PET. Polyester includes fiber chips, polyester fibers, bottle chips and film chips. In the domestic market, 75% PTA is used to produce polyester fiber. 20% is used to produce bottle grade polyester, which is mainly used in the packaging of various beverages, especially carbonated beverages. 5% is used in film grade polyester, mainly in packaging materials, films and tapes. It can be seen that the downstream extension products of PTA are mainly polyester fibers. |
| use | is an important raw material for the manufacture of polyester resin, film, fiber, insulating paint and engineering plastics most of this product is used to produce polyethylene terephthalate (polyester), is an important raw material for polyester fiber, film, plastic products, insulating paint and plasticizer, and is also used in the production of medicine, dyes and other products. Used as chromatographic analysis reagent Used in the manufacture of synthetic resin, acid fiber forming and plasticizer, etc. Organic synthesis, determination of residual alkalinity of wool, gas chromatography finishing agent. Fatty acids can be separated and analyzed by adding polyethylene glycol 200. |
| production method | the most widely used and economical production method in industry is a high temperature liquid phase oxidation method with p-xylene as raw material. Other production methods of terephthalic acid include low-temperature oxidation of p-xylene, phthalic anhydride translocation, and toluene oxidation disproportionation. 1. p-xylene high temperature oxidation method p-xylene with acetic acid as solvent, cobalt acetate-manganese acetate as catalyst, tetrabromoethane as co-catalyst, oxidation at 221-225 ℃,2.5-3.0MPa to produce terephthalic acid. Terephthalic acid has little solubility in acetic acid, and the oxidation product is mud-like. After centrifugal separation and drying, crude terephthalic acid is obtained. Among them, the most harmful impurity is p-carboxybenzaldehyde, with a content of 1000-5000ppm. The crude product is dissolved in water at 280-290 ℃ and a pressure of about 7MPa, and then hydrotreated in the presence of a catalyst to remove p-carboxyl benzoic acid, and then crystallized, filtered, washed, and dried to obtain fiber grade terephthalic acid. 2. The raw material of p-xylene low-temperature oxidation method is p-xylene in acetic acid solvent, with cobalt acetate (or manganese acetate) and bromide as catalyst, with triacetaldehyde as oxidation accelerator, at a temperature of 100-130 ℃ and 3MPa Under the pressure, one-step low-temperature oxidation with air, the reaction product is washed with acetic acid, and then dried to obtain the product terephthalic acid. |
| auto-ignition temperature | 925 °F |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 19:55:45
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Raw Materials for Benzene-1,4-dicarboxylic acid
Downstream Products for Benzene-1,4-dicarboxylic acid