Phenyl cyclohexanecarboxylate (3954-12-9)

The Phenyl cyclohexanecarboxylate, with the CAS registry number 3954-12-9, is also called of cyclohexanecarboxylic acid, phenyl ester. And the molecular formula of the chemical is C₁₃H₁₆O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.61; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 329.06; (6)ACD/BCF (pH 7.4): 329.06; (7)ACD/KOC (pH 5.5): 2205.34; (8)ACD/KOC (pH 7.4): 2205.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 58.49 cm³; (15)Molar Volume: 189.5 cm³; (16)Polarizability: 23.18×10^-24cm³; (17)Surface Tension: 40.4 dyne/cm; (18)Density: 1.077 g/cm³; (19)Flash Point: 108.1 °C; (20)Enthalpy of Vaporization: 54.06 kJ/mol; (21)Boiling Point: 300.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00111 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(Oc1ccccc1)C2CCCCC2
(2)InChI: InChI=1/C13H16O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h2,5-6,9-11H,1,3-4,7-8H2
(3)InChIKey: OPYYWWIJPHKUDZ-UHFFFAOYAB