tradipitant C28H16ClF6N5O structure

C28H16ClF6N5O structure
Molecular Formula C28H16ClF6N5O
Average mass 587.903 Da
Density 1.5±0.1 g/cm3
Boiling Point 640.9±65.0 °C at 760 mmHg
Flash Point 341.4±34.3 °C
Molar Refractivity 140.8±0.5 cm3
Polarizability 55.8±0.5 10-24cm3
Surface Tension 43.8±7.0 dyne/cm
Molar Volume 404.3±7.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 640.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.4±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 140.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5971.68
ACD/KOC (pH 5.5): 17546.80
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5987.20
ACD/KOC (pH 7.4): 17592.38
Polar Surface Area: 74 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 43.8±7.0 dyne/cm
Molar Volume: 404.3±7.0 cm3

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