Pirika logo
JAVA, HTML5 & Chemistry Site

Top page of Pirika


Official HP HSPiP(Hansen Solubility Parameters(HSP) in Practice)
HSPiP How to buy

Hansen Solubility Parameter (HSP)
  Basic HSP
  Applications
  Polymer
  Bio, Medical, Cosmetic
  Environment
  Properties Estimation
  Analytical Chemistry
  Formulating for Cosmetics
  Other
  DIY:Do It Yourself

Chemistry@Pirika
  Properties Estimations
  Polymer Science
  Chemical Engineering
  Molecular Orbital
  Chemo-Informatics
  Other Chemistry
  Academia
  DIY:Do It Yourself
  Programing

Other Writing

Ad Space for you

 

Ad Space for you

 

 

 

last update
29-Jan-2013

HSP Application note #51

Hansen Solubility Parameter (HSP) and Relative Evaporation Rate

2010.8.18

HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto

 

RER; Relative Evaporation Rate is very important property in Coating and Painting industry.
In HSPiP, there is the function of calculating RER.

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.

 

With this case, RER is calculated from vapor pressure. Y-MB will estimate Antoine parameter from molecular structure (Smiles) and calculate vapor pressure. And compare it with nBuAc or Diethyl Ether.

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.

 

I compiled more than 100 compounds' RER data and analyzed again.

totHSP2 = dD2+dP2+dH2
And Heat of Vaporization at 25C = totHSP2 *MVol

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.


From the above chart, I can get rough RER value. Very small value of RER area, maybe RER experimental value is bad.
Very large value of RER area, cooling effect of liquid surface with evaporation may cause changing RER value.

There are 3 exceptions that are out of the line.
They are Carboxylic acid. Carboxylic acid will evaporate with dimmer, so Heat of vaporization become very different.

I already determined new Antoine Parameter with chemo-informatics way, and calculate vapor pressure at 25C and plot with RER.
In this case, Carboxylic acid compounds are OK.

Molar Volume revision may working.

Both Heat of vaporization and Vapor Pressure method, RER estimation is not accurate enough. But this result is better than nothing.

If the user have more data of RER, please contribute for me.
I will made new scheme to predict RER with heat of vaporization and vapor pressure or other descriptors.

2011.11.24

Add Volatile Organic Compounds (VOC) RER prediction result.

 

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