HSP Application note #51
Hansen Solubility Parameter (HSP) and Relative Evaporation Rate
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.
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.
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.
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.
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.
Add Volatile Organic Compounds (VOC) RER prediction result.
If you want to know how to draw molecules, please refer to Power Tools applications.