|
Computational_Chemistry:
|
['1. XlogP :N/A ', '2. Hydrogen Bond Donor Count :0 ', '3. Hydrogen Bond Acceptor Count :1 ', '4. Rotatable Bond Count :1 ', '5. Isotope Atom Count :2 ', '6. TPSA 171 ', '7. Heavy Atom Count :9 ', '8. Topological Polar Surface Area :0 ', '9. Complexity :101 ', '10. Isotope Atom Count :0 ', '11. Defined Atom Stereocenter Count :0 ', '12. Undefined Atom Stereocenter Count :0 ', '13. Defined Bond Stereocenter Count :0 ', '14. Undefined Bond Stereocenter Count :0 ', '15. Covalently-Bonded Unit Count :1']
|
|
More_Info:
|
['1 . Appearance 常温为Colourless or 浅Yellow Liquid ，低温为片状晶体，有类似山楂的香味。 ', '2 . Boiling point（ºC,1013kPa）2020 ', '3 . Melting point（ºC）205 ', '4 相对. Density（g/mL,20/4ºC）10289 ', '5 相对. Density（g/mL,25/4ºC）10240 ', '6 . Relative vapor density（g/mL,Atmosphere =1）414 ', '7 . Refractive index（15ºC）153631 ', '8 . Refractive index（n20ºC）15350 ', '9 黏度（mPa·s,15ºC）2015 ', '10 黏度（mPa·s,255ºC）1642 ', '11 黏度（mPa·s,30ºC）1511 ', '12 . Flash point（ºC,闭口）82 ', '13 燃点（ºC）571 ', '14 蒸发热（KJ/mol,25ºC）5342 ', '15 蒸发热（KJ/mol,bp）3883 ', '16 生成热（KJ/mol,25ºC,Liquid ）14260 ', '17 . Combustion heat（KJ/mol,25ºC,Liquid ）41571 ', '18 比热容（KJ/(kg·K),30ºC,定压）190 ', '19 . Critical temperature（ºC）456 ', '20 电导率（S/m,165ºC）21×10-8 ', '21 溶解度（%,Water ）055 ', '22 . Vapor pressure（kPa,25ºC）0049 ', '23 . Solubility 微Soluble in Water ，能与醇醚等多种有机溶剂相混溶。溶解能力与环己酮相似，能溶解硝酸纤维素醋酸纤维素乙烯基树脂香豆酮树脂醇酸树脂甘油醇酸树脂等。 ', '24 常温. Refractive index（n25）15321 ', '25 . Critical pressure（MPa）401 ', '26 临界. Density（g·cm-3）031 ', '27 临界体积（cm3·mol-1）388 ', '28 临界压缩因子0264 ', '29 偏心因子0429 ', '30 溶度参数(J·cm-3)0520888 ', '31 van der Waals面积（cm2·mol-1）8930×109 ', '32 van der Waals体积（cm3·mol-1）70410 ', '33 气相标准. Combustion heat(焓)(kJ·mol-1)-42048 ', '34 气相标准声称热(焓)( kJ·mol-1) -867 ', '35 气相标准熵(J·mol-1·K-1) 37288 ', '36 气相标准生成自由能( kJ·mol-1)192 ', '37 液相标准. Combustion heat(焓)(kJ·mol-1)-414885 ', '38 液相标准声称热(焓)( kJ·mol-1)-14255 ', '39 液相标准熵(J·mol-1·K-1) 24945 ', '40 液相标准生成自由能( kJ·mol-1)-1699 ', '41 液相标准热熔(J·mol-1·K-1)2003']
|
