ChemSpider 2D Image | 4,4-Dimethyl-3,5,11-trioxa-9-thiatricyclo[6.2.1.0~2,6~]undec-7-yl benzoate | C16H18O5S

4,4-Dimethyl-3,5,11-trioxa-9-thiatricyclo[6.2.1.02,6]undec-7-yl benzoate

  • Molecular FormulaC16H18O5S
  • Average mass322.376 Da
  • Monoisotopic mass322.087494 Da
  • ChemSpider ID21428942

More details:

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

4,4-Dimethyl-3,5,11-trioxa-9-thiatricyclo[6.2.1.02,6]undec-7-yl benzoate [ACD/IUPAC Name]
4,4-Dimethyl-3,5,11-trioxa-9-thiatricyclo[6.2.1.02,6]undec-7-yl benzoate (non-preferred name)
4,4-Dimethyl-3,5,11-trioxa-9-thiatricyclo[6.2.1.02,6]undec-7-yl-benzoat [German] [ACD/IUPAC Name]
Benzoate de 4,4-diméthyl-3,5,11-trioxa-9-thiatricyclo[6.2.1.02,6]undéc-7-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 451.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 224.1±16.7 °C
Index of Refraction: 1.608
Molar Refractivity: 81.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 453.28
ACD/KOC (pH 5.5): 2773.51
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 453.28
ACD/KOC (pH 7.4): 2773.51
Polar Surface Area: 79 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 236.8±5.0 cm3

Click to predict properties on the Chemicalize site


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