Estimation of physical properties for non-cube components
Thread Content
Why are there no CPIG (ideal gas heat capacity) data when estimating material properties using these two non-library components? When using this method, the problem is that the molecular structure was also entered beforehand. Why? I would be extremely grateful if the experts could offer some guidance.
The molecular structure is input because methods for estimating the physical properties of non-library compounds (such as QSAR/QSPR models, group contribution methods, etc.) generally require structural information of the molecule to predict its physicochemical properties. These methods estimate the physical properties of molecules by analyzing their structural characteristics (such as functional groups, molecular weight, polarity, etc.). Therefore, providing an accurate molecular structure is the basis for effective estimation of physical properties. .
Just follow the instructions on the control panel and enter the various methods and numbers, and that’s it
The last edit to this post was made by Watch from the sidelines on 2024-2-19 at 14:48. There are still problems after making those edits: * WARNING IN PHYSICAL PROPERTY SYSTEM GROUP CONTRIBUTION VALUE MISSING FOR THE FOLLOWING GROUPS. SEE NEXT MESSAGE FOR PROPERTY AND METHOD NAMES. 418 * WARNING IN PHYSICAL PROPERTY SYSTEM GROUP CONTRIBUTION VALUE MISSING FOR THE FOLLOWING GROUPS. SEE NEXT MESSAGE FOR PROPERTY AND METHOD NAMES. 440. There are also issues with the phase diagram: The NRTL equation is being used, and the binary interaction parameters are estimated by the system
Could you also advise on what physical property methods to use?
There’s no way to predict accurately such a center-flowering four-claw structure; not to mention whether suitable functional groups exist, and even if they do, there are just a few of them stacked together – how can one rely on functional groups to make accurate predictions in this case?