ChemSpider 2D Image | 3-(Benzylsulfanyl)-2,4-pentanedione | C12H14O2S

3-(Benzylsulfanyl)-2,4-pentanedione

  • Molecular FormulaC12H14O2S
  • Average mass222.303 Da
  • Monoisotopic mass222.071457 Da
  • ChemSpider ID30429163

More details:

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

2,4-Pentanedione, 3-[(phenylmethyl)thio]- [ACD/Index Name]
3-(Benzylsulfanyl)-2,4-pentandion [German] [ACD/IUPAC Name]
3-(Benzylsulfanyl)-2,4-pentanedione [ACD/IUPAC Name]
3-(Benzylsulfanyl)-2,4-pentanedione [French] [ACD/IUPAC Name]
16601-30-2 [RN]
3-(benzylsulfanyl)pentane-2,4-dione
MFCD25970479

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

Density: 1.1±0.1 g/cm3
Boiling Point: 317.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 129.3±16.6 °C
Index of Refraction: 1.546
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.12
ACD/KOC (pH 5.5): 823.57
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.16
ACD/KOC (pH 7.4): 804.12
Polar Surface Area: 59 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 196.9±3.0 cm3

Click to predict properties on the Chemicalize site


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