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85098-98-2

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Basic Information
CAS No.: 85098-98-2
Name: 1-docosyl dihydrogen benzene-1,2,4-tricarboxylate
Molecular Structure:
Molecular Structure of 85098-98-2 (1-docosyl dihydrogen benzene-1,2,4-tricarboxylate)
Formula: C31H50O6
Molecular Weight: 518.7251
Synonyms: 1-docosyl dihydrogen benzene-1,2,4-tricarboxylate;1,2,4-Benzenetricarboxylic acid dihydrogen 1-docosyl ester;Einecs 285-452-9
EINECS: 285-452-9
Density: 1.039 g/cm3
Boiling Point: 649.5 °C at 760 mmHg
Flash Point: 198.8 °C
PSA: 100.90000
LogP: 9.06170
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  • 1,2,4-Benzenetricarboxylicacid, 1-docosyl ester

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Specification

This chemical is called 1,2,4-Benzenetricarboxylicacid, 1-docosyl ester, and it's also named as 1-Docosyl dihydrogen benzene-1,2,4-tricarboxylate. With the molecular formula of C31H50O6, its molecular weight is 518.7251. The CAS registry number of this chemical is 85098-98-2.

Other characteristics of the 1,2,4-Benzenetricarboxylicacid, 1-docosyl ester can be summarised as followings: (1)ACD/LogP: 12.48; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.74; (4)ACD/LogD (pH 7.4): 8.33; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 25; (8)Polar Surface Area: 100.9 Å2; (9)Index of Refraction: 1.509; (10)Molar Refractivity: 149.17 cm3; (11)Molar Volume: 499 cm3; (12)Polarizability: 59.13×10-24cm3; (13)Surface Tension: 42.1 dyne/cm; (14)Density: 1.039 g/cm3; (15)Flash Point: 198.8 °C; (16)Enthalpy of Vaporization: 100.61 kJ/mol; (17)Boiling Point: 649.5 °C at 760 mmHg; (18)Vapour Pressure: 9.37E-18 mmHg at 25°C. 

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(O)c1cc(ccc1C(=O)OCCCCCCCCCCCCCCCCCCCCCC)C(O)=O
2.InChI: InChI=1/C31H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-37-31(36)27-23-22-26(29(32)33)25-28(27)30(34)35/h22-23,25H,2-21,24H2,1H3,(H,32,33)(H,34,35)
3.InChIKey: BVHZVLKWODIZIW-UHFFFAOYAV