ChemSpider 2D Image | 1-Docosyl 1,2,4-benzenetricarboxylate | C31H50O6

1-Docosyl 1,2,4-benzenetricarboxylate

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID21164594

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,4-Benzenetricarboxylic acid, 1-docosyl ester [ACD/Index Name]
1-Docosyl 1,2,4-benzenetricarboxylate
285-452-9 [EINECS]
4-[(Docosyloxy)carbonyl]isophthalic acid [ACD/IUPAC Name]
4-[(Docosyloxy)carbonyl]isophthalsäure [German] [ACD/IUPAC Name]
85098-98-2 [RN]
Acide 4-[(docosyloxy)carbonyl]isophtalique [French] [ACD/IUPAC Name]
1-docosyl dihydrogen benzene-1,2,4-tricarboxylate
4-[(DOCOSYLOXY)CARBONYL]BENZENE-1,3-DICARBOXYLIC ACID

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 649.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 198.8±23.6 °C
Index of Refraction: 1.510
Molar Refractivity: 149.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 2
ACD/LogP: 12.48
ACD/LogD (pH 5.5): 7.97
ACD/BCF (pH 5.5): 82655.66
ACD/KOC (pH 5.5): 9740.29
ACD/LogD (pH 7.4): 7.59
ACD/BCF (pH 7.4): 34963.11
ACD/KOC (pH 7.4): 4120.11
Polar Surface Area: 101 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 499.0±3.0 cm3

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