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[求助]
物性数据的估算
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用Aspen模拟了一个物质，但是结果总是出现警告， WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE UNIF-LBY METHOD CANNOT BE COMPLETED FOR COMPONENT IPN. THE FOLLOWING ATOMS WERE NOT MATCHED: C 11 N 12 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 1400 1 1015 3 1010 2 1000 2 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE UNIF-DMD METHOD CANNOT BE COMPLETED FOR COMPONENT IPN. THE FOLLOWING ATOMS WERE NOT MATCHED: C 11 N 12 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 1400 1 1035 2 1025 2 1015 3 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE REICHENB METHOD CANNOT BE COMPLETED FOR COMPONENT IPN. THE FOLLOWING ATOMS WERE NOT MATCHED: O 7 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 126 1 100 3 109 3 111 2 113 1 请各位高手帮帮忙啊，物质是异氟尔酮腈，化学名3-氰基-3,5,5-三甲基环己酮，先谢谢了 |
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2楼2011-06-27 11:34:25
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