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Molecular_Structure:
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['1. Molar refractive index 4881 ', '2. Molar volume 179 ', '3. Parachor （902K）4588 ', '4. Surface tension 431 ', '5. Dielectric constant N/A ', '6. Polarizability 1935 ', '7. Single isotope mass 218079038 Da ', '8. Nominal mass 218 Da ', '9. Average mass 2182039 Da']
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LogP:
|
0.34600
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Flash_Point:
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111.7ºC
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Refractive_Index:
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n20/D 1.445
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FW:
|
218.20400
|
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Density:
|
1.190 g/mL at 20ºC(lit.)
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|
Bolling_Point:
|
300.7ºC at 760 mmHg
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Computational_Chemistry:
|
['1 . XlogP -01 ', '2 . Hydrogen Bond Donor Count 1 ', '3 . Hydrogen Bond Acceptor Count 6 ', '4 . Rotatable Bond Count 8 ', '5 . Isotope Atom Count ', '6 . TPSA 899 ', '7 . Heavy Atom Count 15 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 247 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 1 ', '12. Undefined Atom Stereocenter Count 0 ', '13. Defined Bond Stereocenter Count 0 ', '14. Undefined Bond Stereocenter Count 0 ', '15. Covalently-Bonded Unit Count 1']
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PSA:
|
89.90000
|
|
MF:
|
C9H14O6
|
|
More_Info:
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['1 . Appearance Liquid ', '2 . Density（g/mL,20ºC）1190 ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC）Unknow ', '6 . Boiling point（ºC，035mmHg）Unknow ', '7 . Refractive indexn 20/D 1445 ', '8 . Flash point（°C）Unknow ', '9 . Specific rotation（ºF）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,110ºC）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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Vapor_Pressure:
|
0.00026mmHg at 25°C
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|
Exact_Mass:
|
218.07900
|
