Octylnitrate

This chemical is called Nitric acid, octylester, and its systematic name is octyl nitrate. With the molecular formula of C₈H₁₇NO₃, its molecular weight is 175.23. The CAS registry number of this chemical is 629-39-0. 

Other characteristics of Nitric acid, octylester can be summarised as followings: (1)ACD/LogP: 4.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.28; (4)ACD/LogD (pH 7.4): 4.28; (5)ACD/BCF (pH 5.5): 1045.46; (6)ACD/BCF (pH 7.4): 1045.46; (7)ACD/KOC (pH 5.5): 5044.51; (8)ACD/KOC (pH 7.4): 5044.51; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 55.05 Å²; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 46.87 cm³; (15)Molar Volume: 179.7 cm³; (16)Polarizability: 18.58×10^-24cm³; (17)Surface Tension: 32.3 dyne/cm; (18)Density: 0.974 g/cm³; (19)Flash Point: 72.8 °C; (20)Enthalpy of Vaporization: 43.42 kJ/mol; (21)Boiling Point: 216.3 °C at 760 mmHg; (22)Vapour Pressure: 0.207 mmHg at 25°C.

Production method of this chemical: The Nitric acid, octylester could be obtained by the reactant of Octan-1-ol. This reaction needs the reagents of KNO₃, BF₃*1.25H₂O, and the solvent of CH₂Cl₂. The yield is 87 %. In addition, this reaction should be taken for 2 hours at the ambient temperature.



You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)OCCCCCCCC
2.InChI: InChI=1/C8H17NO3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3
3.InChIKey: TXQBMQNFXYOIPT-UHFFFAOYAB
4.Std. InChI: InChI=1S/C8H17NO3/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3
5.Std. InChIKey: TXQBMQNFXYOIPT-UHFFFAOYSA-N