12-PHENYLDODECANOIC ACID

This chemical is called Benzenedodecanoic acid, and its systematic name is 12-Phenyllauric acid. With the molecular formula of C₁₈H₂₈O₂, its molecular weight is 276.41. The CAS registry number of this chemical is 14507-27-8.

Other characteristics of the Benzenedodecanoic acid can be summarised as followings: (1)ACD/LogP: 6.42; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.62; (4)ACD/LogD (pH 7.4): 3.83; (5)ACD/BCF (pH 5.5): 7124.22; (6)ACD/BCF (pH 7.4): 114.29; (7)ACD/KOC (pH 5.5): 11832.92; (8)ACD/KOC (pH 7.4): 189.83; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 83.69 cm³; (15)Molar Volume: 281.9 cm³; (16)Polarizability: 33.17×10^-24cm³; (17)Surface Tension: 38.7 dyne/cm; (18)Density: 0.98 g/cm³; (19)Flash Point: 312.2 °C; (20)Enthalpy of Vaporization: 70.48 kJ/mol; (21)Boiling Point: 415.4 °C at 760 mmHg; (22)Vapour Pressure: 1.21E-07 mmHg at 25°C.

Production method of this chemical: The Benzenedodecanoic acid could be obtained by the reactant of 11-cyano-1-phenylundecan-1-one. This reaction needs the reagents of NH₂NH₂*H₂O, KOH , and the solvent of bis-(2-hydroxy-ethyl) ether. The yield is 95 %. In addition, this reaction should be taken for 4 hours. The other condition is heating.

Uses of this chemical: The Benzenedodecanoic acid could react with diazomethane, and obtain the 12-phenyl-dodecanoic acid methyl ester. This reaction needs the solvent of diethyl ether. The yield is 95 %. In addition, this reaction should be taken for 12 hours at the temperature of 0 °C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)CCCCCCCCCCCc1ccccc1
2.InChI: InChI=1/C18H28O2/c19-18(20)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,1-7,9,12-13,16H2,(H,19,20)
3.InChIKey: IXEHFJJSVBVZHI-UHFFFAOYAR