ChemSpider 2D Image | Allyl thiocyanate | C4H5NS

Allyl thiocyanate

  • Molecular FormulaC4H5NS
  • Average mass99.154 Da
  • Monoisotopic mass99.014267 Da
  • ChemSpider ID21171732

More details:

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

212-126-5 [EINECS]
764-49-8 [RN]
Allyl thiocyanate [ACD/IUPAC Name]
Allylthiocyanat [German] [ACD/IUPAC Name]
prop-2-en-1-yl thiocyanate
Thiocyanate d'allyle [French] [ACD/IUPAC Name]
Thiocyanic acid, 2-propen-1-yl ester [ACD/Index Name]
2-Propenyl thiocyanate, 9CI

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      905 (estimated with error: 89) NIST Spectra mainlib_281653
    • Retention Index (Normal Alkane):

      1440 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; CAS no: 764498; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Chen, C.-W.; Ho, C.-T., Thermal degradation of allyl isothiocyanate in aqueous solution, J. Agric. Food Chem., 46, 1998, 220-223.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 162.0±9.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 51.8±18.7 °C
Index of Refraction: 1.493
Molar Refractivity: 28.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.49
ACD/KOC (pH 5.5): 132.68
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.49
ACD/KOC (pH 7.4): 132.68
Polar Surface Area: 49 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 97.0±3.0 cm3

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