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| CAS No.: | 629-39-0 |
|---|---|
| Name: | Octylnitrate |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C8H17NO3 |
| Molecular Weight: | 175.228 |
| Synonyms: | Octylnitrate (6CI,7CI);1-Octyl nitrate;n-Octyl nitrate; |
| Density: | 0.974 g/cm3 |
| Boiling Point: | 216.3 °C at 760 mmHg |
| Flash Point: | 72.8 °C |
| PSA: | 55.05000 |
| LogP: | 3.07840 |
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- Total:8 Page 1 of 1 1
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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.
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