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Rhodiasolv RPDE




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HSP Application note #47

Design of solvents mixture by Hansen Solubility Parameter


HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto


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.


HSP of Solvents mixture can calculate with this scheme.

HSP of Solvents Mixture

[dDm, dPm, dHm]=[(a*dD1+b*dD2), (a*dP1+b*dP2),(a*dH1+b*dH2)]/(a+b)

Volume base ratio.

Pirika Java demo applet design solvents mixture. GSD is available here.


So, if you have the target HSP[dDt, dPt, dHt], then we can arrange the ratio a:b so as to the mixture HSP [dDm, dPm, dHm] becomes near to the target.


Rhodiasolv RPDE [17.21, 6.26, 9.16]
Rhodiasolv DIB [15.9,2.4,7]

Dow Haltermann

Estasol [16.9, 4.7, 9.8]

It is very easy to use. I have to input target HSP and push Search Button. Program search best ratio for every 21*20 combinations.HTML5 version.

For example, if I put HSP of Abietic Acid [17.6, 4.1, 5.9], then Search.
I can copy the results and can paste into spreadsheet software for further analysis. I can sort by HSP distance, for example.

HSP Distance

To calculate the distance (Ra) between Hansen parameters in Hansen space the following formula is used:

HSP distance(Ra)={4*(dD1-dD2)2 + (dP1-dP2)2 +(dH1-dH2)2 }0.5


Solv1 Solv2 Volume1 distance
Cumene Rhodiasolv PRDE 42 0.096
Anisole Heptane 89 0.338
Anisole Pentane 90 0.428
Anisole Cumene 85 0.542
Cumene Tetrahydrofuran (THF) 35 0.745
Anisole Ethyl Ether 89 0.826
Anisole Methyl Iso-Butyl Ketone (MIBK) 88 0.857
Anisole t-Butyl Methyl Ether 89 0.881
Cumene Ethanol 73 0.907
Cumene Estasol 42 0.997

The most good solvents mixture is Cumene:Rhodiasolv=42:58.
Cumene:Estasol=42:58 is also very good.

If I want to search solvents mixture as user, it is very good idea to register my common using solvents and search.

Cumene Rhodiasolv PRDE 42 0.096
Anisole Rhodiasolv PRDE 100 1.118
Heptane Rhodiasolv PRDE 29 2.012
Pentane Rhodiasolv PRDE 26 2.418
Tetrahydrofuran (THF) Rhodiasolv PRDE 100 3.087
Ethyl Ether Rhodiasolv PRDE 29 3.270
Methyl Iso-Butyl Ketone (MIBK) Rhodiasolv PRDE 34 3.335
t-Butyl Methyl Ether Rhodiasolv PRDE 32 3.386
Methyl Ethyl Ketone (MEK) Rhodiasolv PRDE 18 3.862
Acetic Acid Rhodiasolv PRDE 0 3.988
Acetone Rhodiasolv PRDE 0 3.988
1-Butanol Rhodiasolv PRDE 0 3.988
Dimethyl Sulfoxide (DMSO) Rhodiasolv PRDE 0 3.988
Ethanol Rhodiasolv PRDE 0 3.988
Formic Acid Rhodiasolv PRDE 0 3.988
3-Methyl-1-Butanol Rhodiasolv PRDE 0 3.988
2-Methyl-1-propanol Rhodiasolv PRDE 0 3.988
2-Propanol Rhodiasolv PRDE 0 3.988

If you are solvents manufacturer, you can sort by solvent. And you can recommend your customer solvents pair and ratio.

HSP distance vs solubility, I need check original data.

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.


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.

Now the most big issue about the solvent is HCFCs.
HCFCs include Chlorine atoms but life time of these solvents are rather short and allowed to use.
But we have to quit them now.

How can we design HCFC-225 alternatives?

I just input [14.9, 3.5, 1] and push search button.


Solv1 Solv2 Volume1 distance
Methyl Ethyl Ketone (MEK) Pentane 34 0.884
Methyl Iso-Butyl Ketone (MIBK) Pentane 47 1.124
Dimethyl Sulfoxide (DMSO) Pentane 17 1.150
Acetone Pentane 28 1.151
Heptane Methyl Iso-Butyl Ketone (MIBK) 53 1.378
Acetone Heptane 27 1.448
Heptane Methyl Ethyl Ketone (MEK) 67 1.530
t-Butyl Methyl Ether Heptane 47 2.029
t-Butyl Methyl Ether Pentane 47 2.068
Dimethyl Sulfoxide (DMSO) Heptane 15 2.087
Pentane Tetrahydrofuran (THF) 73 2.321
Formic Acid Heptane 17 2.337
Pentane Rhodiasolv PRDE 77 2.381
Formic Acid Pentane 17 2.394

I will get these result in second.
If you are manufacturer of HFE, it is very good idea to advertise with this method.
HFE will appear everywhere.

If you are using HCF-225/organic solvent mixture (like above, volume ratio 70:30), then you just put target [13.8, 4.57, 6.39] and search.

Solv1 Solv2 Volume1 distance
Ethyl Ether Estasol 90 2.714
Methyl Iso-Butyl Ketone (MIBK) Estasol 87 3.986
Pentane Estasol 45 4.611
Heptane Estasol 42 5.242
Methyl Ethyl Ketone (MEK) Estasol 61 5.823
Acetone Estasol 54 5.989
Acetic Acid Estasol 35 6.650


Green Solvetents seach