8.3. Hansen SP & QSPR model¶
Hansen solubility parameter (HSP) is calculated by atomic group contribution method. Various physical properties are calculated by atomic group contribution method and QSPR (structural property correlation).
Purchase of add-on is necessary for using.
It is also possible to process multiple molecular structures automatically and continuously using a batch file from the command line (see below).
- After creating the molecule for which HSP is desired in the main window, click this menu. In the case of a polymer, make a repeat unit (eg ethane molecule in case of polyethylene) and left click on two points to be combined with the next report unit. This behavior is the same as Register Monomer of Polymer Builder function.
- Click Calc Hansen SP button in the case of molecules, or Calc Hansen SP for Polymer button for polymer.
- A csv file with HSP and various physical properties is created. The meaning of each item in the csv file is as follows. The unit of each physical property is written in the csv file.
Display name Meaning totHSP Sqrt((dD14)^2+(dP14)^2+(dH14)^2)(Equivalent to Hildebrand solubility parameter) dD14 HSP variance term dP14 HSP polarization term dH14 HSP hydrogen bond term dHdo14 HSP hydrogen bond term (donor) dHac14 HSP hydrogen bond term (acceptor) polym_totHSP Sqrt((polym_dD14)^2+(polym_dP14)^2+(polym_dH14)^2)(Equivalent to Hildebrand solubility parameter) polym_dD14 HSP dispersion term (for polymers) polym_dP14 HSP polarization term (for polymers) polym_dH14 HSP hydrogen bond term (for polymers) polym_dHdo14 HSP hydrogen bond term (donor) (for polymers) polym_dHac14 HSP hydrogen bond term (acceptor) (for polymers) Boiling Point Boiling Point Melting point Melting point Log10(Viscosity) Logarithmic viscosity Standard enthalpy of formation Standard generation enthalpy Standard Gibbs free energy of formation Standard Gibbs energy Surface tension surface tension Thermal conductivity Thermal conductivity
The calculated HSP and various physical properties are calculated by the group contribution method. The total number of atoms can be calculated up to 250, and the number of atoms excluding hydrogen can be calculated up to 120. The difference between the funcition for monomer and the function for polymer is, for example, in the case of polyethylene, whether the terminal is CH3 or CH2.
If you want to process multiple molecular structures automatically and continuously, use a batch file from the command line. For command line syntax, see How to launch from the command prompt. When you use the command line, a csv file and a working folder are created in the original file folder. If you want to calculate the value for the polymer from the command line, change the atomic type of the two locations that bind to the adjacent repeat unit in the original file to At.
For example, if you create a batch file as shown below and place a mol2 file in the same hierarchy as the batch file, then double-click the batch file to execute calculations continuously for the molecules in the mol2 file.cd %~dp0 for %%F in (*.mol2) do ( C:\winmos10\winmostar.exe %%F -s -hsp ) pause
However, when calculating for a long time using a batch file, Warnings may appear such as “Do you want to stop running this script?”, “The script on this page is slowing down your web browser”, “If you keep running the script, your computer may stop responding.”. In that case, please refer to the Microsoft page here and follow “Let me fix it myself” way to avoid the warning.