Bromocresol Purple C21H16Br2O5S structure

C21H16Br2O5S structure
Molecular Formula C21H16Br2O5S
Average mass 540.222 Da
Density 1.8±0.1 g/cm3
Boiling Point 590.2±50.0 °C at 760 mmHg
Flash Point 310.7±30.1 °C
Molar Refractivity 117.1±0.4 cm3
Polarizability 46.4±0.5 10-24cm3
Surface Tension 65.9±3.0 dyne/cm
Molar Volume 304.7±3.0 cm3

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

Density: 1.8±0.1 g/cm3
Boiling Point: 590.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 310.7±30.1 °C
Index of Refraction: 1.695
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7137.80
ACD/KOC (pH 5.5): 19090.13
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 179.46
ACD/KOC (pH 7.4): 479.98
Polar Surface Area: 92 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 304.7±3.0 cm3

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