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Dodecane, 1-nitro-

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Name

Dodecane, 1-nitro-

EINECS 240-929-0
CAS No. 16891-99-9 Density 0.899 g/cm3
PSA 45.82000 LogP 4.70720
Solubility N/A Melting Point N/A
Formula C12H25NO2 Boiling Point 285 °C at 760 mmHg
Molecular Weight 215.336 Flash Point 107 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 16891-99-9 (1-NITRODODECANE) Hazard Symbols N/A
Synonyms

1-Nitrododecane;NSC 76735;

Article Data 13

Dodecane, 1-nitro- Specification

The Dodecane, 1-nitro- has the CAS registry number 16891-99-9. Its EINECS number is 240-929-0. This chemical's molecular formula is C12H25NO2 and molecular weight is 215.33. What's more, its systematic name is 1-nitrododecane.

Physical properties of Dodecane, 1-nitro- are: (1)ACD/LogP: 5.65; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.65; (4)ACD/LogD (pH 7.4): 5.63; (5)ACD/BCF (pH 5.5): 11570.77; (6)ACD/BCF (pH 7.4): 10969.96; (7)ACD/KOC (pH 5.5): 28187.56; (8)ACD/KOC (pH 7.4): 26723.93; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 63.66 cm3; (15)Molar Volume: 239.3 cm3; (16)Polarizability: 25.23×10-24cm3; (17)Surface Tension: 31.7 dyne/cm; (18)Density: 0.899 g/cm3; (19)Flash Point: 107 °C; (20)Enthalpy of Vaporization: 50.3 kJ/mol; (21)Boiling Point: 285 °C at 760 mmHg; (22)Vapour Pressure: 0.00495 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)CCCCCCCCCCCC
(2)InChI: InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3
(3)InChIKey: MQEMKUTWMALMCC-UHFFFAOYSA-N

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