1,4-Cyclohexanedicarboxylic acid

1.Introduction of 1,4-Cyclohexanedicarboxylic acid

The Terephthalic acid, hexahydro-, with the CAS registry number 1076-97-7, is also known as 1,4-Benzenedicarboxylicacid, hexahydro-. It belongs to the product categories of Organic acids; 4-Substituted Cyclohexanecarboxylic Acids. Its EINECS number is 214-068-6. This chemical's molecular formula is C₈H₁₂O₄ and molecular weight is 172.18. What's more, its systematic name is cyclohexane-1,4-dicarboxylic acid. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxide. It is used to synthetize peptic ulcer medicine, and it is used as a modified monomers in the polyester resin area.

2.Physical properties of Terephthalic acid, hexahydro-

(1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.83; (4)ACD/LogD (pH 7.4): -3.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.09; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 39.88 cm³; (15)Molar Volume: 130.9 cm³; (16)Polarizability: 15.81×10^-24cm³; (17)Surface Tension: 57.8 dyne/cm; (18)Density: 1.314 g/cm³; (19)Flash Point: 200.3 °C; (20)Enthalpy of Vaporization: 69.46 kJ/mol; (21)Boiling Point: 384.1 °C at 760 mmHg; (22)Vapour Pressure: 5.78E-07 mmHg at 25°C.

3.Structure descriptors of 1,4-Cyclohexanedicarboxylic acid

(1)SMILES: O=C(O)C1CCC(C(=O)O)CC1
(2)Std. InChI: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
(3)Std. InChIKey: PXGZQGDTEZPERC-UHFFFAOYSA-N
 

4.Uses of Terephthalic acid, hexahydro-

1,4-Cyclohexanedicarboxylic acid can be used to produce trans-cyclohexane-dicarboxylic acid-(1.4)-dichloride by heating. It will need reagent SOCl₂ and solvent 1,2-dichloro-ethane with the reaction time of 30 min. The yield is about 96%.

5.Safety information of 1,4-Cyclohexanedicarboxylic acid

This chemical is harmful if swallowed and is irritating to eyes. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

6.The toxicity data is as follows:  

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	3023mg/kg (3023mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 19, Pg. 503, 1980.