前______方 发表于 2014-9-14 22:42:26

物性估算中出现一下问题,很困惑,谢谢各位解答

file:///file:///
估算中一直出现警告,计算除C、H、O之外的都是出现以下警告,不知为什么,不知对结果有没有影响,文件已上传,谢谢各位解答*   WARNING IN PHYSICAL PROPERTY SYSTEM
      FUNCTIONAL GROUP GENERATION FOR THE UNIFAC METHOD CANNOT BE COMPLETED
      FOR COMPONENT TFE.THE FOLLOWING ATOMS WERE NOT MATCHED:
      F 3F 4F 5F 6

                     THE FUNCTIONAL GROUPS GENERATED
          GROUP NUMBERNO. OF OCCUR.   GROUP NUMBERNO. OF OCCUR.

               1050          1

*   WARNING IN PHYSICAL PROPERTY SYSTEM
      FUNCTIONAL GROUP GENERATION FOR THE UNIF-LBY METHOD CANNOT BE COMPLETED
      FOR COMPONENT TFE.THE FOLLOWING ATOMS WERE NOT MATCHED:
      F 3F 4F 5F 6

                     THE FUNCTIONAL GROUPS GENERATED
          GROUP NUMBERNO. OF OCCUR.   GROUP NUMBERNO. OF OCCUR.

               1050          1

*   WARNING IN PHYSICAL PROPERTY SYSTEM
      FUNCTIONAL GROUP GENERATION FOR THE UNIF-DMD METHOD CANNOT BE COMPLETED
      FOR COMPONENT TFE.THE FOLLOWING ATOMS WERE NOT MATCHED:
      F 3F 4F 5F 6

                     THE FUNCTIONAL GROUPS GENERATED
          GROUP NUMBERNO. OF OCCUR.   GROUP NUMBERNO. OF OCCUR.

               1050          1

*   WARNING IN PHYSICAL PROPERTY SYSTEM
      FUNCTIONAL GROUP GENERATION FOR THE UNIF-R4 METHOD CANNOT BE COMPLETED
      FOR COMPONENT TFE.THE FOLLOWING ATOMS WERE NOT MATCHED:
      F 3F 4F 5F 6

                     THE FUNCTIONAL GROUPS GENERATED
          GROUP NUMBERNO. OF OCCUR.   GROUP NUMBERNO. OF OCCUR.

               1050          1

*   WARNING IN PHYSICAL PROPERTY SYSTEM
      FUNCTIONAL GROUP GENERATION FOR THE ORRICK-E METHOD CANNOT BE COMPLETED
      FOR COMPONENT TFE.THE FOLLOWING ATOMS WERE NOT MATCHED:
      F 3F 4F 5F 6

                     THE FUNCTIONAL GROUPS GENERATED
          GROUP NUMBERNO. OF OCCUR.   GROUP NUMBERNO. OF OCCUR.

                103          1                  100          2

->Property constant estimation completed


tdl522 发表于 2014-9-14 22:42:26

PURE库是有该组分的,不需要估算。

前______方 发表于 2014-9-14 22:42:26

谢谢啊。我是举个例子,其他的化合物都太复杂,我找了一个简单的做个例子,输入带F的元素都这样,不知什么原因?
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