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Benzoic acid,2-hydroxy-5-(1-oxooctyl)- (78418-01-6)

Identification
Name:Benzoic acid,2-hydroxy-5-(1-oxooctyl)-
Synonyms:5-Octanoylsalicylicacid;5-n-Octanoylsalicylic acid;Effaclark;n-Octanoyl-5-salicylic acid;
CAS:78418-01-6
Molecular Formula: C15H20O4
Molecular Weight: 264.32
InChI: InChI=1/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)
Molecular Structure: (C15H20O4) 5-Octanoylsalicylicacid;5-n-Octanoylsalicylic acid;Effaclark;n-Octanoyl-5-salicylic acid;
Properties
Density:1.144
Refractive index:1.544
Specification:

The 5-Octanoylsalicylic acid, with the CAS registry number 78418-01-6, has the systematic name of 2-hydroxy-5-octanoylbenzoic acid. The molecular formula of the chemical is C15H20O4. 
 
The characteristics of this chemical are as followings: (1)ACD/LogP: 5.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 18; (8)ACD/KOC (pH 7.4): 15; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 74.6 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 72.89 cm3; (15)Molar Volume: 230.964 cm3; (16)Polarizability: 28.896×10-24cm3; (17)Surface Tension: 48.118 dyne/cm; (18)Density: 1.144 g/cm3; (19)Flash Point: 242.994 °C; (20)Enthalpy of Vaporization: 75.288 kJ/mol; (21)Boiling Point: 454.823 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1O)C(=O)CCCCCCC
(2)InChI: InChI=1/C15H20O4/c1-2-3-4-5-6-7-13(16)11-8-9-14(17)12(10-11)15(18)19/h8-10,17H,2-7H2,1H3,(H,18,19)
(3)InChIKey: IXIGWKNBFPKCCD-UHFFFAOYAR

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