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last update

HSP Application note #67

Calanthea flavor and Hansen Solubility Parameters (HSP)


HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto


I got the paper of GC-MS analysis of Calanthea flavor

HSPiP has GC simulator and I checked the result.

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.


(From Wiki)

In HSPiP, simulator calculate solubility to column polymer with Hansen Solubility Parameter.

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.

And HSPiP also calculate Boiling Point (or vapor presuure) from Smiles structure.

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.


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.

With solubility to polymer and boiling point, we made QSPR scheme to estimate Gas Chromatography Retention Index (GCRI).

Hcode Compounds RT Peak area %
452 2-Methyl-2-propenal 887 0.23
509 3-Buten-2-one 954 0.1
11440 β-Myrcene 1174 0.05
17885 (Z)-β-Ocimene 1247 0.55
17925 (E)-β-Ocimene 1266 62.33
unknown 1294 0.23
17051 6-Methyl-5-hepten-2-one 1353 0.25
unknown 1465 0.2
17042 Linalool 1560 25.93
unknown 1577 0.23
18829 (E)- β-Farnesene 1679 0.78
unknown 1731 0.13
(Z,E)-α-Farnesene 1739 0.28
17401 (E,E)-α-Farnesene  1764 5.55
unknown 1818 0.12
8027 Geraniol 1861 0.15
unknown 1955 0.21
unknown 2019 0.07
17322 (E)-Nerolidol 2051 1.43
unknown 2066 0.07
unknown 2133 0.17

Almost all compounds are already include in HSPiP database except (Z,E)-α-Farnesene. If there is not in DB, you can estimate with using Y-MB properties estimation function.

And prepare Smiles chemical structures.

Run HSPiP and select GC. Select Column type and paste Smiles then push Calc. button. You can get GCRI value.

And you can get GCRI for all flavors in Calanthea.

The accuracy of predicting Boiling Point for these compounds.

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 smaller boiling point compounds colored reddish. Sphere size show molecular volume.