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Nitric acid, octylester

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Name

Nitric acid, octylester

EINECS N/A
CAS No. 629-39-0 Density 0.974 g/cm3
PSA 55.05000 LogP 3.07840
Solubility N/A Melting Point N/A
Formula C8H17NO3 Boiling Point 216.3 °C at 760 mmHg
Molecular Weight 175.228 Flash Point 72.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 629-39-0 (Octylnitrate) Hazard Symbols N/A
Synonyms

Octylnitrate (6CI,7CI);1-Octyl nitrate;n-Octyl nitrate;

Article Data 5

Nitric acid, octylester Specification

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.

The Nitric acid, octylester could be obtained by the reactant of Octan-1-ol .

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

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