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HSP Application note #48

Hansen Solubility Parameter (HSP) and Flash Point


HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto


HSPiP(Hansen Solubility Parameters in Practice)

The first edition of HSPiP that appeared in November, 2008, greatly enhanced the usefulness of the Hansen solubility parameters (HSP).

The HSP values of over 1200++ chemicals and 500 polymers are provided in convenient electronic format and have been revised and updated using the latest data sources in the second edition (March, 2009).

A third edition of the HSPiP appeared in March, 2010. There are now 10,000 compounds in the HSP file which also includes data on density, melting point, boiling point, critical parameters, Antoine constants and much more. The user is able to carry out many different sorts of optimisations of solubility, evaporation, diffusion, adhesion, create their own datasets (automatically if required) and explore the huge range of applications for HSP in coatings, paints, nanoparticles, cosmetics, pharma, organic photovoltaics and much more.

The 3rd Edition v3.1 was released on 12 December 2010. Current users can upgrade free (now v3.1.09) by downloading the latest .msi installer from http://hansen-solubility.

The 4th Edition v4.0.x was released on 2 Jan. 2013. The Current users can upgrade with free charge.

2013.1.28 The Visual How to manual of HSPiP. You can understand what HSPiP can do.
Please check the Functional Group List whether your targets are available with HSPiP.
How to purchase HSPiP
2013..1.2 The HSPiP ver. 4 include Power Tools for HSPiP power user.

HSPiP predict Flash Point from Smiles structure.

In the function of Y-MB, there is a Flash point estimation.
The Flash Point is very important property for solvent.
From only Smiles structure, Y-MB calculate Flash Point.

Smiles(Simplified Molecular Input Line Entry Syntax)

SMILES is a string obtained by printing the symbol nodes encountered in a depth-first tree traversal of a chemical graph.
"Organic subset" of B, C, N, O, P, S, F, Cl, Br, and I, brackets can be omitted.
Branches are described with parentheses, as in CCC(=O)O for propionic acid
Double and triple bonds are represented by the symbols '=' and '#'
Ring closure labels are used to indicate connectivity between non-adjacent atoms in the SMILES

Pirika JAVA Demo Applet getting Smiles. Draw2Smiles is available here.
Now we have Power Tool "Draw 2 Smiles", GUI HTML5 software on HSPiP ver. 4.


For Diisobutyl Adipate (HCode=1140) case, CC(C)COC(=O)CCCCC(=O)OCC(C)C
the experimental Flash Point is 112.8℃.
So, Estimated Flash Point 134.1℃ is not so bad.

I explain Flash Point estimation routine implemented in HSPiP.

"The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air." wikipedia
Flammable liquids are hard to use as solvent in industry

Apparatus for FP
measurement (Tag closed)
Computer Simulation
Need real solvents
Compounds are expensive
Toxicity is unknown
Need Only Structure
in Silico experiment is safe

Predicting Scheme

FP ∝ f(BP)*g(Stability)*h(Amount of Vapor)

BP:Boiling Point
Stability:Heat of Formation/Molecular Weight
Amount of Vapor:totHSP: total Hansen SP

Determine f,g,h using Chemo-informatics.

My model to predict Flash point is not so bad, isn't it?
(Especially, fluoro containing compounds.)



Volatile Organic Compounds (VOC) Flash Point Prediction Result.

it is very important to know FP for organic solvents.

If you want to know how to draw molecules, please refer to Power Tools applications.