Chemistry@Pirika: Hansen Solubility Parameters User's Forum
2009.8.13
HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto
Dr. Hansen (left), Prof. Abbott (center), Dr. Yamamoto(right)
The histric 50th Anniversary HSP Conference
Hansen-Hiroshi-Steven Solubility Parameters for Prediction (HHSSPP->HSP2)
Yamamoto Preprint 1
Yamamoto Preprint 2
Yamamoto Preprint 3
Yamamoto Keynote Speech1
Yamamoto Keynote Speech2
HSPiP How to visual manual (2013.1.27)
HSPiP ver. 4 (2013.1.2)
Dear HSPiP User,
Happy New Year!
We are delighted to announce the launch of the 4th Edition of HSPiP. You, of course, can upgrade to this new version at no cost - just go to the usual place http://www.hansen-solubility.com/index.php?id=25 to download the installer and you will soon be up and running with the new version (though some of you will need IT with Admin privileges to do the upgrade depending on your corporate policies).
There are many changes, listed in detail below, but the two key changes are that the Y-MB engine has been upgraded to give more reliable predictions and that we have started the long journey towards an "app" based approach to HSPiP by providing the first set of Power Tools that run in your favourite web browser. Power Tools allow us to provide you with a wide choice of extra capabilities. Some are well-proven, some are experimental, some are educational. Unlike HSPiP itself, the Power Tools can be upgraded regularly at any time and do not require a full re-install which is often not possible in corporate computing environments. We will be delighted to respond to your requests for more Power Tools, but we already have a number under development and will roll them out in due course. Because they run in your local web browser and have NO links to the external internet, they provide a secure working environment. Because they use the new HTML5/CSS3/JavaScript standard they require a modern browser. Chrome, Firefox and Safari are all excellent, IE9 and IE10 both have limitations owing to Microsoft's odd implementation of the HTML5 "standards".
Those of you who are familiar with Hiroshi's Pirika site (www.pirika.com) will recognise that most of the Power Tools build on his experimental ("thrill seeker") apps. The initial Power Tools represent the most popular set of tools, as judged by the enthusiastic feedback of his many Pirkika visitors.
The price of HSPiP has been held fixed for rather a long time so with the new Edition we have raised the price to reflect all the improvements during the 3rd Edition and the extra features in the 4th Edition - though, as we mentioned, you can upgrade your current copies at no charge.
We look forward to your continuing feedback on HSPiP, both the central program and the Power Tools. There is always more to be done, and we continue to provide free upgrades as a "thank you" to all your contributions to making it better.
Steven, Charles, Hiroshi
Here is the detailed list of changes for the 4th Edition:
• The new version 3.5 Y-MB engine gives higher-quality estimates of HSP values and key parameters
• The HSPiP Power Tools series is launched. These allow you to do extra things with your HSP data files, including sharing them with co-workers who can view them even if they do not have HSPiP installed. The Power Tools are app based so run on all standard platforms, PC, Mac, iPad, Android… Please note that everything about each Power Tool is local to your machine – no internet access is used.
• The main Sphere form can now be made full-screen, a popular request over the years. The aesthetics (the main reason for not doing it) are not perfect, but the extra viewing area of the 3D view and the tables might be useful for many users.
• The MVC (Molar Volume Correction) option now shows the solvents with their relative MVols (exaggerated for clarity) to make it easier to interpret wrong out or wrong in solvents in terms of MVol.
• The DIY Polymer tab now lets you estimate the HSP of an arbitrary co-polymer blend from the monomers in the table. The Polymer SMILES algorithm for n-mers has also been improved
• The Numbers tab now estimates from SMILES input the EACN (Effective Alkane Carbon Number) of oils, as used in surfactant HLD-NAC theory
• The FindMols and Solvent Optimizer now include a Donor/Acceptor option
• The Solvent Optimizer has a “Best +” option which finds solvent blends that are near the automatic optimums obtained by the 1 or 2 buttons. This lets you find alternative blends (within a specified extra distance) which may have failed to be optimal by only a small amount.
• A large user requested extra columns in the Solvent Optimizer to contain extra data: BPt, FlashPt, VP@25, MPt and MWt. These extra columns appear when the XC option is selected. The DefaultSolventOptimizer.sof file comes with these extra columns filled with data (to the best of our ability) but no attempt is made to fill these columns retrospectively – users who need them should create their own lists from the Default or make a new list – relevant data are automatically transferred from the Master Database using the Right-Click method.
• FindMols can create a .hsd file. If this was imported into the Solvent Optimizer the RER and Antoine values for molecules in the 10K dataset were missing. This has been fixed and the XC values are also imported. This is necessarily slower than before and only applies to FindMolsOutput.hsd. It is not realistic to expect RER and other data to be found from the 10K database if a hand-crafted .hsd file is used.
• If your test material has X% solvent in it when you do the Sphere test, you can now include the HSP of that solvent (which may itself be a blend) and its % in the test vial so that the actual HSP of the solvent blend in each test vial is used in the Sphere calculation. Read the Help file (search for DILUENT) to learn the trick for doing this.
• In Y-MB the “Check dTot” value was an historical remnant which should have been removed in earlier editions. It has now gone. The dTot value shown is the sum of the individual values, not an independently predicted value.
• There have been no changes to the HSP values in the master dataset. However, there has been one addition. An alternative value for 1,4-Dioxane has been added, representing the view that the low dP value of the original (matching the zero dipole moment) may not capture the essence of this solvent. It is up to you which version to use retrospectively or in the future. Of course the 10k dataset, based entirely on Y-MB values, has numerous changes because of the new Y-MB engine.
Now Hansen Solubility Parameters
A User's Handbook, second Edition become BestSeller!
at CRCPress HP. ($179.95)
http://www.crcpress.com/product/isbn/9780849372483
E-Book of HSPiP
Power Tools HomePage.
The Power tool Applications. We are designing new feature of HSPiP. HTML5 programs are one candidate. For that case, the HSPiP program is divided into main program and power tool Applications. Please enjoy this new feature! I will not anounce version up Power Tools. Nore anounce new Power Tools. Please check Power Tools HP by yourself and Down Load.
I (Yamamoto) put several technical reports here.
If you have question about these articles, please feel free to mail me.
Application Notes
The Basic of HSP
I will explaine about basic of HSP. Hansen divid heat of vaporization energy into 3 parts, and treat as 3 dimensional vectors.
1. dD: Dispersion Energy.
2. dP: Polar Energy.
3. dH: Hydrogen Bonding Energy.
Then I can easily understand many phenomena of solubility with this vector.
Applications
HSP is not just index of solubility. When I think about molecular interaction force, the most important 3 are:
1. Van der Waals ineraction force. (dD)
2. Static electronic interaction force. (dP)
3. Hydrogen bonding interaction force.(dH)
There are several other forces such as pi-pi stacking force or Charge tansfer
interaction. HSP put other terms into dH. I can apply HSP other area that need to considerate molecular interaction force.
Polymer
The major area to be used is Polymer area. To find solvent for polymer, to search compatibility of polymers and stability research in polymer additives, HSP has beedn used for many years. When I apply HSP to solubility of polymer, the concept of "Interaction Radius" become very important. This radius of the sphere gives the limit of good solvents.
Bio, Medical, Flavor, Taste, Cosmetic
The study in these fields, the importance of HSP is increasing. Almost all researcher use only logKow(Octanol/water partition ratio), but HSP will expand your understanding.
Environment, Solvent Design
At the first stage, HSP was used designing solvents for painter from Environmental point of view. Still HSP is plying very importat role in Environmental issue.
Y-MB Properties Estimations
If you try to design new solvents system, HSP will play very important role. But still other properties are nedded. In HSPiP, there is function of Y-MB properties estimations function. It will calculate many properties from Smiles chemical structure. This function will help you to design total system.
Analytical chemistry
Especially, retention time of HPLC or GC are governed by solubility. So HSP will help understanding these RT from its chemical structure.
FFE (Formulating for Efficacy)
FFE is the independent package program to design Cosmetic formulating. The basic concept of this program is similar to DDS (Drug Delivery System). But they did not use the word DDS, but use "Cosmetic Actives Delivery". How does this system work? If you want to dissolve some "Actives" in Cosmetic cream, the solubility is very important. But if the cream and Actives interaction is very high, Actives will not deliver to skin. For that solubility evaluation, FFE use Hansen Solubility Parameter (HSP).
Other topics, Inorganics
Other topics about HSP. For inorganics, they will not dissolve to solvents but just disperse. Even though HSP can handle such phenomena.
DIY (Do it Yourself)
If you use HSPiP, you can do a lot of things. But if you use HSPiP with Y-MB, you can do much more.
The Pirika program that provide for HSP
Java programs for HSP
If you are very beginner of HSP, please play with these JAVA applets. You will become familiar to HSP even you do not have HSPiP. If you want to run these program, you need to install JRE and set the option properly.
HTML5 programs for HSP
These days, I change proram language JAVA to JAVAScript because, Apple throw away JAVA. I am not professional programer but just a chemist, and JavaScript is much better language for me. The largest problem of HTML5 programs is that IE browser for Windows did not support HTML5. Please use FireFox, Chrome or Safari if you want to run these programs. iOS for iPad is one choice.
The Sphere
The Sphere Concept was developed by Dr. Hansen. When he tried to 3D plot HSP(dD, dP, dH) of good solvents and poor solvents for one polymer with the apparatus showed below (1967), he noticed all the good solvents' HSP were very similar position and make "Sphere" in 3D space.
Now it past more than 40 years, thanks to HSPiP, we can see the sphere on computer. And I developed Web version of Sphere viewer. "Seeing is Believing" Please try if your browser support this programs.
Sphere Viewer
HTML5+JavaScript program to see the Sphere
If you are using adequate browser, please use this HTML5+JavaSript version of viewer.
Chemistry@Pirika
The basic of properties estimation function is developed at Pirika and implemented into HSPiP. If you want to know much about properties estimation, please refer to Chemistry@Pirika
