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Aspen physical property estimation failed-dimethyl phosphite

2020-01-17View Original

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This post was last edited by freegoto on 2020-1-17 11:26 as the title: Failed tool for estimating physical properties of dimethyl phosphite using Aspen: Aspen Plus V11-AspenOne Procedure: 1. Open the software and create a blank file 2. Input the component, C2H7O3P, this component exists in the system 3. Review the physical properties, the result is only MW and TB data 4. Analyze the PL properties of the line material, an error occurred 5. Enter the molecular structure and estimate the physical properties 6. Estimation 7. Estimation failed * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE UNIFAC METHOD CANNOT BE COMPLETED FOR COMPONENT DIMET-01. THE FOLLOWING ATOMS WERE NOT MATCHED: P 1 O 3 O 4 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 1200 1 1015 2 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE UNIF-LBY METHOD CANNOT BE COMPLETED FOR COMPONENT DIMET-01. THE FOLLOWING ATOMS WERE NOT MATCHED: P 1 O 3 O 4 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 1200 1 1015 2 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE UNIF-DMD METHOD CANNOT BE COMPLETED FOR COMPONENT DIMET-01. THE FOLLOWING ATOMS WERE NOT MATCHED: P 1 O 2 O 3 O 4 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 1015 2 * WARNING IN PHYSICAL PROPERTY SYSTEM FUNCTIONAL GROUP GENERATION FOR THE UNIF-R4 METHOD CANNOT BE COMPLETED FOR COMPONENT DIMET-01. THE FOLLOWING ATOMS WERE NOT MATCHED: P 1 O 3 O 4 THE FUNCTIONAL GROUPS GENERATED GROUP NUMBER NO. OF OCCUR. GROUP NUMBER NO. OF OCCUR. 1200 1 1015 2 There seems to be no relevant physical property data for the PO bond group. Please give me some advice from seniors.
Reply #22020-03-04
It turns out that I checked many books and there was a lack of data on phosphorus-oxygen bonds.
Reply #32020-03-05
Did you enter the general bond positions of each functional group yourself, or did you calculate it through calculate bonds?
Reply #42020-03-12
It is calculated through calculate bonds, please give me some advice.

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