|
Molecular_Structure:
|
['1 疏水参数计算参考值（XlogP）44 ', '2 氢键供体数量3 ', '3 氢键受体数量6 ', '4 可旋转化学键数量13 ', '5 互变异构体数量4 ', '6 拓扑分子极性表面积（TPSA）114 ', '7 重原子数量35 ', '8 表面电荷0 ', '9 复杂度699 ', '10同位素原子数量0 ', '11确定原子立构中心数量1 ', '12不确定原子立构中心数量0 ', '13确定化学键立构中心数量0 ', '14不确定化学键立构中心数量0 ', '15共价键单元数量1']
|
|
LogP:
|
5.13
|
|
Flash_Point:
|
374.8±31.5 °C
|
|
Refractive_Index:
|
1.562
|
|
FW:
|
482.569
|
|
Density:
|
1.2±0.1 g/cm3
|
|
Bolling_Point:
|
696.2±55.0 °C at 760 mmHg
|
|
Computational_Chemistry:
|
['五分子性质数据 ', '1 摩尔折射率13094 ', '2 摩尔体积（m3/mol）4036 ', '3 等张比容（902K）10679 ', '4 表面张力（dyne/cm）490 ', '5 介电常数N/A可用的 ', '6 偶极距（10 -24cm 3）N/A可用的 ', '7 极化率5191']
|
|
PSA:
|
113.96000
|
|
MF:
|
C27H34N2O6
|
|
More_Info:
|
['1 . Appearance 灰色粉末 ', '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，02mmHg）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']
|
|
Vapor_Pressure:
|
0.0±2.3 mmHg at 25°C
|
|
Exact_Mass:
|
482.241699
|
