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Computational_Chemistry:
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['1. XlogP :71 ', '2. Hydrogen Bond Donor Count :1 ', '3. Hydrogen Bond Acceptor Count :3 ', '4. Rotatable Bond Count :19 ', '5. Isotope Atom Count :N/A ', '6. TPSA 387 ', '7. Heavy Atom Count :23 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :209 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :0 ', '12. Undefined Atom Stereocenter Count :1 ', '13. Defined Bond Stereocenter Count :0 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
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Refractive_Index:
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1.452
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Flash_Point:
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214.2ºC
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Vapor_Pressure:
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3.21E-09mmHg at 25°C
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PSA:
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38.69000
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Density:
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0.895g/cm3
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More_Info:
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['1 . Appearance Solid ', '2 . Density（g/mL,25℃）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC,Atmospheric pressure）Unknow ', '6 . Boiling point（ºC，08mmHg）Unknow ', '7 . Refractive index(n20/D)Unknow ', '8 . Flash point（ºC）Unknow ', '9 . Specific rotation（º）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（mmHg,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,25ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（KPa）Unknow ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Unknow']
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FW:
|
330.54600
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LogP:
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5.49160
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Bolling_Point:
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430.6ºC at 760 mmHg
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MF:
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C20H42O3
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Exact_Mass:
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330.31300
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Molecular_Structure:
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['1. Molar refractive index 9969 ', '2. Molar volume 3692 ', '3. Parachor （902K）8812 ', '4. Surface tension 324 ', '5. Dielectric constant N/A ', '6. Polarizability 3952 ', '7. Single isotope mass 330313395 Da ', '8. Nominal mass 330 Da ', '9. Average mass 3305457 Da']
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