Abstract of How to Manual of HSPiP
Solvent Optimization Function:
DIY(Do It Yourself) Function:
The main program of HSPiP. You can find the Hansen Sphere for your target with your Experimental data.
When you start HSPiP ver.4, you will see the Sphere (Main) form. You will see the solvents list on the table. You need to assign Good solvents (Inside Solvents score=1) or Bad Solvents (Outside Solvents Score=0) for your target.
Then click ￼ button, Sphere Program determine adequate Hansen Solubility Parameters (HSP) and interaction Radius.
After you get HSP and radius for your target, you will know which HSP of solvents mixture will dissolve, swelling of your target. Or you will know the compatibility or inorganics or other polymers.
Please refer to Sphere page for details.
If you click Polymer Form button, DefaultPolymers.pds is read and showed in the table. This DefaultPolymers.pds is a simple Tab-separated file, so you can edit with text editor or Spread Sheet software. Or Edit within this program and can Save with proper name.
These listed polymers are commercial polymers and not familiar to except US and EU. So there are Comment and Rating column so as to handle these data properly.
Maybe, your major use of this form is that after you search HSP of your Target at the Main Sphere form, you can keep your taget result here. Then you can run solvent optimizer from here or can check inorganic or other polymers compatibility to your target from this form.
Solvent Optimization Function:
After you know the HSP and interaction radius, then you can search adequate solvents mixture from optimizer form. You will find the button access to Optimizer form at Main form and Polymer form.
You can search adequate solvents mixture for your Target within this form. The concept of this search is “Safer, Faster and Cheaper”.
You can also research evaporation phenomena here.
Diffusion is a complex topic where intuitions aren’t always reliable. This modeller gives you a versatile way to explore many aspects of diffusion, especially diffusion in polymers.
A Diffusion Coefficient Calculator provides an instant guide to European/FDA approved diffusion coefficients for a number of common packaging polymers.
You can handle diffusion phenomena with HSP science.
DIY(Do It Yourself) Function:
HSPiP is basically Experimental handling software. But many users need a lot of information when they build a “System”. Sometime, they have only molecular structures (without experimental data), and need to develop system. DIY programs help them what they want to do.
Y-MB help them to estimate not only HSP but also many thermo-chemical properties that are needed to design one solvents system.
Polymers program handle not comercial polymer but structure defined polymer.
This DIY function also help design of surfactant, HSE(Health, Safe, Environment), azeotrope and Solubility.
The Utilities use as common:
Screen Capture ￼
Table Capture ￼
Clear Button ￼
Calculation Button ￼
Utilities located on Menu Bar
File: Open/Save file
Diff.: Diffusion (see Difusion Function)
Adh/Vis.: Adhesion and Viscosity calculations
Force Fit: If you know the Center of Sphere...
Teas: Make Teas Plot
HPLC: High Performance Liquid Chromatography Simulation
IGC: Inverse Gas Chromatography Simulation
GC: Gas Chromatography Retention Index Simulation
Temp.: Temperature effect Calculator
Evap.: Evaporation Calculator
FindMols: Find (HSP range, Functional Group) Molecular
Grid: Making Grid of Solvents Function
Power Tools: (see Power Tools)
Help: How To Use HSPiP
Almost all corporate user may use IE as default browser. In that case, you would better go to HSPiP Data/Power Tools folder, then drop PowerTools.html file on to the proper browser or use right-click and select proper browser. (Unfortunately, if your corporate van to use other browser, you can not use Power Tools. Sorry for this but we can do nothing for you.)
The first time you run a Power Tools, you need to register your HSPiP License File to the browser. Please click Choose File button (Button name and appearance are dependent on browser) and select your HSPiP License File, typically in c:\program files (x86)\Hansen-Solubility\HSPiP.
Once you open the License File, the browser stores the information locally and every Power Tools will run without verification. (IE10 does not handle local storage properly and users need to validate every time)
If you click ? button, you will see how to use file.
In HSPiP, solvents database and polymers database are implemented. The solvents official database includes official HSP value with thermo chemical experimental data sets. The Solvents 10K database includes YMB base calculated data sets. For Polymers, one database is the commercial polymer database. We have so little information of the polymer's chemical structure nor other physical properties. The other polymer database is located at DIY that include polymer smiles and physical properties for around 600 polymers.
Units and default temperature
The units of the HSP values and the Radius are as (Joules/cm3)½ which are equal to MPa½. The commonly used Molar Volume (MVol) is cm³/mole. The default/standard temperature for quoted HSP values is 25ºC.
A note on “decimal separators” – 1.234 v 1,234
The program is designed to be used internationally and the .hsd files are a useful method for exchanging values. Different countries use different decimal separators and this can lead to problems of interchangeability. Therefore these files, and the on-screen tables are shown in “.” format (1.234) even if your computer uses “,” (1,234). If you type in a number as 1,234 it is automatically changed to “.” Format. When you use Copy to Table and paste into, e.g. Excel, the data are pasted in your local format.
The more you use Sphere, the more you find yourself wanting to transfer HSP values from one part of the program to another. Wherever it makes sense, if you click on some HSP (within a table or within a set of 3 HSP values) and click Ctrl-D (for Duplicate) and Ctrl-P (for Paste) you can transfer the HSP values and, where relevant, the Molar Volume as well. It’s far easier than having to type them in from memory! We use Ctrl-D and Ctrl-P because you might want to use the conventional Ctrl-C and Ctrl-V for conventional Copy/Paste activities.
For copying a Full line of data from the Master database, use Ctrl-F.
The Tooltip on the GUI parts of HSPiP reminds of which option is which.
The program is written by Prof Steven Abbott and Dr Hiroshi Yamamoto. It is Copyright © 2008-13 Steven Abbott and Hiroshi Yamamoto. The eBook within it is written by Prof Steven Abbott and Dr Charles M. Hansen and is Copyright © 2008-2013 Steven Abbott and Charles M. Hansen. The 1st Edition was 2008, 2nd Edition 2009, 3rd Edition 2010, 4th Edition 2013.
The Sphere algorithm is as described in Hansen, C. M., Hansen Solubility Parameters: A User’s Handbook, CRC Press, Boca Raton FL, 2007.
Some of the case studies from the Handbook are provided as illustrations and test cases.
The Y-MB methodology was developed by Dr Hiroshi Yamamoto of Asahi Glass Corporation. He is a member of the core Abbott/Hansen/Yamamoto team and is HSPiP Senior Developer in Japan and author of the outstanding Pirika website. For those seeking new ideas in HSP and “thrill seeker” versions of extra Power Tools, visit http://www.pirika.com/NewHP/PirikaE/HSP.html.
The authors are immensely grateful to Dr Emmanuel Stefanis and Prof. Costas Panayiotou for providing them with a complete dataset for the Stefanis-Panayiotou method. The discussions with Dr Stefanis and Prof. Panayiotou were always stimulating and informative. Dr Yamamoto kindly added the automated process for determining the UNIFAC groups for the Stefanis-Panayiotou table.
The coefficients for the Van Krevelen and Hoy methods for calculating HSP are taken from Van Krevelen’s well-known Properties of Polymers: Their Correlation with Chemical Structure, 1990. which contains many examples of group contribution methods for polymers.
Dr Richard Valpey III and his company SC Johnson are warmly thanked for allowing publication of the surfactant and fragrance HSP that had been calculated for them by Dr Hansen.
Dr Mario Blanco is warmly thanked for his contribution to the chapter on the sense of smell.
Dr W. Michael Brown from Sandia National Laboratories is warmly thanked for giving us permission to use his original Polymer Smiles dataset (which we’ve now revised/updated) from:
We are grateful to all those who gave us permission to use their published data as examples. Each of them is acknowledged in the appropriate section of the eBook.
Bugs, improvements, suggestions
Please email me at firstname.lastname@example.org with bug reports, improvements, suggestions.
Here is a quote from the Introduction to the book:
I am taking personal responsibility for some of the more exploratory ideas in the book and software. I am therefore offering a personal guarantee that when you show that the ideas are wrong I will (a) upgrade the relevant section(s) of the book/software and (b) make it clear that I was wrong and (c) acknowledge you (if you wish) as the source of the correction. Science thrives on its falsifiability and I positively welcome the chance for myself and the HSP community to learn from the refutation of ideas which seem to me to be reasonable on the basis of the evidence to hand at the time of writing.
You can email your critiques to me at the above address
The theories, examples, formulae and calculations used in this eBook and software are based on extensive theoretical research and experimentation over many years by the HSP community. But they should only be used as a guide to any particular issue. Hansen-Solubility.com cannot be held responsible for problems resulting from use of the eBook and software
Although best endeavours have been made to ensure that the best fit is best, the complexity of HSP 3D surfaces mean that it is up to the user to confirm if the best fit makes sense within the context of the user’s data and requirements. In particular, kinetics (small molar volumes) sometimes over-rides thermodynamics (HSPs) so the user’s own data might contain misleading results. Remember to consult the molar volumes within the table and use judgement to decide on borderline cases.
The HSP data file has been developed over many years. Like all worthwhile databases errors are certain to have crept in. Whilst considerable effort has gone in to removing glitches, users are urged to use their own judgement as to whether HSP relevant to their application are of acceptable accuracy.