Basic information
- Name:
1,2,3-Propanetricarboxylicacid
- CAS No.:
99-14-9
- Molecular Structure:
- Formula:
- C6H8O6
- Molecular Weight:
- 176.12
- Synonyms:
- Tricarballylicacid (6CI);1,2,3-Tricarboxypropane;3-Carboxyglutaric acid;Carballylic acid;NSC 2347;b-Carboxyglutaric acid;
- Density:
- 1.574 g/cm3
- Melting Point:
- 156-161 °C(lit.)
- Boiling Point:
- 266.4 °C at 760 mmHg
- Flash Point:
- 129.2 °C
- Solubility:
- 50 mg/mL, clear in water
- Appearance:
- off-white to light brown fine crystalline powder
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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Specification
The 1,2,3-Propanetricarboxylicacid, with the CAS registry number 99-14-9 and EINECS registry number 202-733-3, has the systematic name of propane-1,2,3-tricarboxylic acid. It is a kind of off-white to light brown fine crystalline powder, and the molecular formula of the chemical is C6H8O6.
The characteristics of 1,2,3-Propanetricarboxylicacid are as followings: (1)ACD/LogP: -1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.3; (4)ACD/LogD (pH 7.4): -7.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 34.49 cm3; (15)Molar Volume: 111.8 cm3; (16)Polarizability: 13.67×10-24cm3; (17)Surface Tension: 79.2 dyne/cm; (18)Density: 1.574 g/cm3; (19)Flash Point: 129.2 °C; (20)Enthalpy of Vaporization: 55.52 kJ/mol; (21)Boiling Point: 266.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00249 mmHg at 25°C.
Uses of 1,2,3-Propanetricarboxylicacid: It can react with cyclohexanol to produce 3-cyclohexyloxycarbonyl-pentanedioic acid dicyclohexyl ester. This reaction will need reagent sulfuric acid, and the menstruum toluene. The reaction time is 24 hours with temperature of 190°C, and the yield is about 68%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CC(C(=O)O)CC(=O)O
(2)InChI: InChI=1/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
(3)InChIKey: KQTIIICEAUMSDG-UHFFFAOYAL
