ChemSpider 2D Image | Dimethyl 3-isothiocyanatohexanedioate | C9H13NO4S

Dimethyl 3-isothiocyanatohexanedioate

  • Molecular FormulaC9H13NO4S
  • Average mass231.269 Da
  • Monoisotopic mass231.056534 Da
  • ChemSpider ID21330147

More details:

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

1,6-dimethyl 3-isothiocyanatohexanedioate
1017791-58-0 [RN]
3-Isothiocyanatohexanedioate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 3-isothiocyanatohexanedioate [ACD/IUPAC Name]
Dimethyl-3-isothiocyanatohexandioat [German] [ACD/IUPAC Name]
Hexanedioic acid, 3-isothiocyanato-, dimethyl ester [ACD/Index Name]
[1017791-58-0] [RN]
dimethyl3-isothiocyanatohexanedioate
DIMETHYL-3-ISOTHIOCYANATOHEXANEDIOATE
MFCD09972086 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 335.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 156.7±25.1 °C
Index of Refraction: 1.507
Molar Refractivity: 58.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.32
ACD/KOC (pH 5.5): 351.70
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.32
ACD/KOC (pH 7.4): 351.70
Polar Surface Area: 97 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 36.9±7.0 dyne/cm
Molar Volume: 196.7±7.0 cm3

Click to predict properties on the Chemicalize site


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