ChemSpider 2D Image | Phenethyl isothiocyanate | C9H11NS

Phenethyl isothiocyanate

  • Molecular FormulaC9H11NS
  • Average mass165.255 Da
  • Monoisotopic mass165.061218 Da
  • ChemSpider ID35034005

More details:

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

218-855-5 [EINECS]
2257-09-2 [RN]
2-Phenylethyl isothiocyanate
Methanethioamide, N-(2-phenylethyl)- [ACD/Index Name]
MFCD00004821 [MDL number]
N-(2-Phenylethyl)thioformamid [German] [ACD/IUPAC Name]
N-(2-Phenylethyl)thioformamide [ACD/IUPAC Name]
N-(2-Phényléthyl)thioformamide [French] [ACD/IUPAC Name]
NX9115000
Phenethyl isothiocyanate [Wiki]

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

2084162 [DBID]
4014 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 117.1±25.4 °C
Index of Refraction: 1.589
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.22
ACD/KOC (pH 5.5): 427.18
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.22
ACD/KOC (pH 7.4): 427.22
Polar Surface Area: 44 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 152.8±3.0 cm3

Click to predict properties on the Chemicalize site


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