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HSP Application note #12

Hot and Spicy with Hansen Solubility Parameters (HSP)


HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto


I love hot food.
But in true meaning hot is not taste but pain.
TRPV1: transient receptor potential protein vanilloid receptor subtype 1 (43℃<)

I search natural herbs database that taste hot to determine TRPV1 receptor HSP.

Hansen Solubility Parameters (HSP)

Hansen Solubility Parameters(HSP) were developed by Charles M. Hansen as a way of predicting if one material will dissolve in another and form a solution. They are based on the idea that "like dissolves like" where one molecule is defined as being 'like' another if it bonds to itself in a similar way.
Specifically, each molecule is given three Hansen parameters, each generally measured in MPa0.5:
dD:The energy from dispersion bonds between molecules
dP:The energy from dipolar intermolecular force between molecules
dH:The energy from hydrogen bonds between molecules.
These three parameters can be treated as Vector for a point in three dimensions also known as the Hansen space. The nearer two molecules HSP Vector are in this three dimensional space, the more likely they are to dissolve into each other.

What can perhaps be surprising is that one can assign HSP to so many different things. Gases like carbon dioxide, solids like carbon-60, sugar, and biological materials like human skin, depot fat, DNA, and even some proteins all have HSP. The list can be continued with drugs, polymers, plasticizers, and in fact any organic material and even many inorganic materials like salts. The only requirement for an experimental confirmation is that the material must behave differently in a sufficient number of test solvents upon contact.

Pirika JAVA Demo Applet calculate HSP. HSPLight is available here.
Please refer to e-Book of HSPiP if you want know more about HSP.
About the Power Tools that handle HSP more effectively.

If you have Smiles structure and HSPiP software, Y-MB function will calculate HSP immediately.

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.

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.com

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.

Y-MB Properties Estimation

Y-MB break Smiles into correspponding Functional Groups and Estimate various Properties. These estimation schemes are come from Pirika technologies.

Pirika JAVA Demo Applet calculate Properties. PirikaLight is available here.
Now we have Power Tool "Y-Predict", GUI HTML5 software on HSPiP ver. 4.


No Name dD dP dH Volume

The average HSP of these compounds are [17.4, 7.2, 8.1] volume 253.5.
So, they are so similar.
it is very interesting structure 4 is very different, even though taste hot and HSP is very similar. For the beginner, "Smilar HSP"or "not Similar" is very hard to determin. Please browse these spheres with HTML5 browser.


Drag=Rotate, Drag+Shift=Larger/Smaller, Drag+Alt or Command(Window key)=Translate.

If you are using HTML5 enable browser such as Chrome, Safari or FireFox (IE9 is out of support), you will see the Canvas. If you pick solvent, solvent name will appear.

The solvent(Blue small sphers) are most widely selected popular slvents. Please check the position of your molecules in this space.

Hansen Sphere

To determine if the parameters of two molecules (usually a solvent and a polymer) are within range a value called interaction radius (R0) is given to the substance being dissolved. This value determines the radius of the sphere in Hansen space and its center is the three Hansen parameters.

From version 3.1.X, Double Spheres function is available.

Pirika provide JAVA 3D Demo Applet to browse the Sphere(s).
The HTML5 Sphere Viewer examples are available here.
Now we have Power Tool "Sphere Viewer", GUI HTML5 software on HSPiP ver. 4.

So, TRPV1 receptor's HSP is very near to [17.4, 7.2, 8.1] volume 253.5.

HSPiP ver. 3, it have the function of Find Molecules.
I searched capsaicin like molecules.
There are 15 matches.

CAS# 499-44-5



CAS# 31906-04-4

Actually, Iyral [17.27, 7.61, 10.37] is used as fragrance but known as Allergens.
So, I recommend you not put it into your mouth.

Japanese Food company "Ajinomoto" produce "Capsiate" (capsaicin analog).
Capsiate hotness is 1/1000 to capsaicin. it is not hot but it burn fat.
So it is very good to who want to lose weight but dislike hot food.

Capsiate HSP is [17.6, 5.6, 7.9]

Zingiber officinale contains gingerol, and gingerol taste hot.
And gingerol change to shogaol if heated.
This shogaol is not so hot.
We drink shogaol soup when we feel cold.

Shogaol HSP is [17.8, 5.8, 8.5].
It is almost same with Capsiate!!

So if you search molecules with this HSP, you can find not hot but burn fat chemicals.
Please try with HSPiP ver. 3.


I've got the mail from user .
Para Hydroxy Phenyl Butanone (Raspberry ketone) burn fat but not taste hot like Capsiate.

This compound HSP is [18.4, 7.2, 10.5].
So, HSP of lipase may be very near to [18,7,10].

I can not forget about Wasabi.
It is hot but receptor is different.

I think TRPA1 receptor HSP is very near to [17.0, 12.5, 8.7]

Name Retention time Volume dD dP dH DistODS DistODS/V
Ethyl isothiocyanate 5.574 87.0 17.1 13.3 8.5 15.85 0.18
Allyl isothiocyanate 6.135 97.3 17.0 12.5 8.7 15.30 0.16
n-propyl isothiocyanate 6.915 104.1 16.9 11.7 7.6 14.05 0.14
beta-Phen​ethyl iso​thiocyana​te 8.765 148.9 19.1 8.9 6.1 12.15 0.08
Phenyl isothiocyanate 11.031 116.4 19.9 11.3 7.3 15.13 0.13

I got the HPLC data of these chemicals.


The most popular column for HPLC is ODS column and this column contains Silica-gel covered by Octadecyl. When we insert some chemicals into this column, some chemicals dissolve to octadecyl alkyl chain deeply and some do not. So, highly interacted chemicals will delay to elute. Or some chemicals which are very easily dissolve to carrier liquid, elute very early.

We can evaluate these solubility with Hansen Solubility Parameters (HSP). Molecular size also play important role.

Pirika Java Demo Applet design Carrier Solvent. HPLCDemo is available here.

If you draw several molecules and calculate each molecules' properties, program will simulate Retention Time (RT) of OSD column for HPLC. If you want to know how to draw molecules, please refer to PowerTools applications. I have full version of this HPLC RT simulation program at PowerTools+ Applications.

Phenyl isothiocyanate Distance is something wrong.
This means that, isothiocyanate attached to aromatic ring is not identical with isothiocyanate attached to alkyl.

For version 4, we need to add isothiocyanate and isocyanate groups attached to alkyl or aromatic.

Today's newspaper, Japanese university researcher found that the mosquito's mouthpart have a lot of TRPA1 protein.
And that organ is paralyzed by some chemicals, the mosquito can not chase animals they said.

What kind of chemicals (HSP) does they use?
If I found, I will report again.

Other topic of Bio Medical

GC data of class 1, class 2 solvents in Q3C:
HSP and Tamiflu Solubility parameter of Tamiflu or other H1N1 antiviral compounds
HSP for Rabbit: How to design eau de Cologne for rabbit. what LD50(skin, rabbit) means.
HSP and logP: logP, logKow, it is just HSP volume.
HSP and Carcinogenicity: SOM(self organization map) analysis of Poly-chlorinated compounds
HSP and Endocrine Disruptor: categorize by SOM.
HSP and AntimicroBial. Sulfa Drugs and other kind of Drugs.
Gall stone solubilizer: How to dissolve Cholesterol base Gall Stone.
Caco-2 cell monolayer apparent Permeability:SOM analysis