Benzonitrile,4-(trans-4-ethylcyclohexyl)- (72928-54-2)

The trans-4-(4-Ethylcyclohexyl)benzonitrile is an organic compound with the formula C₁₅H₁₉N. The IUPAC name of this chemical is 4-(4-ethylcyclohexyl)benzonitrile. With the CAS registry number 72928-54-2, it is also named as Benzonitrile, 4-(trans-4-ethylcyclohexyl)-. Besides, it is an intermediate of liquid crystals.

Physical properties about this chemical are: (1)ACD/LogP: 5.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.2; (4)ACD/LogD (pH 7.4): 5.2; (5)ACD/BCF (pH 5.5): 5254.34; (6)ACD/BCF (pH 7.4): 5254.34; (7)ACD/KOC (pH 5.5): 16022.83; (8)ACD/KOC (pH 7.4): 16022.83; (9)#H bond acceptors: 1; (10)Polar Surface Area: 23.79 Å²; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.532; (13)Molar Refractivity: 66.27 cm³; (14)Molar Volume: 213.6 cm³; (15)Polarizability: 26.27×10^-24cm³; (16)Surface Tension: 40.2 dyne/cm; (17)Density: 0.99 g/cm³; (18)Flash Point: 158.2 °C; (19)Enthalpy of Vaporization: 58 kJ/mol; (20)Boiling Point: 336.8 °C at 760 mmHg; (21)Vapour Pressure: 0.000109 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)C2CCC(CC)CC2
(2)InChI: InChI=1/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3
(3)InChIKey: BBHJTCADCKZYSO-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3
(5)Std. InChIKey: BBHJTCADCKZYSO-UHFFFAOYSA-N