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Hansen Solubility Parameter(HSP) of Cellulose derivatives and search green Solvents


HSPiP Team Senior Developer, Dr. Hiroshi Yamamoto

I got the catalog of EASTMAN titled “Resin Solubility Chart”.
It lists Resigns and their viscosity with many solvents. These examples become very good learning materials to determine HSP of resign and search solvents mixture.

When I determine HSP of polymer, I need the information of good solvent or bad solvent (Qualitative analysis case), and for Quantitative analysis case I need real solubility (g/100cc) or intrinsic viscosity.

In the catalog, you will see the table like below.

Red marked resigns or solvents are EASTMAN product.
The first thing you have to do is make table.
For your convenient, I give you Solvent’s HCode (Hansen Code) and CAS number table.

Hcode Solvent CAS
464 Methyl Acetate 79-20-9
328 Ethyl Acetate, Urethane Grade 141-78-6
328 Ethyl Acetate, Urethane Grade 141-78-6
290 Dimethyl Carbonate 616-38-6
440 Isopropyl Acetate 108-21-4
963 t-Butyl Acetate 540-88-5
579 n-Propyl Acetate 109-60-4
430 Isobutyl Acetate 110-19-0
1254 n-Propyl Propionate 106-36-5
102 n-Butyl Acetate 123-86-4
1006 n-Butyl Propionate 590-01-2
45 p-Amyl Acetate 628-63-7
432 Isobutyl Isobutyrate 97-85-8
419 Hexyl Acetate 142-92-7
1005 Pentyl Propionate 624-54-4
411 Heptyl Acetate 112-06-1
346 2-Ethylhexyl Acetate 103-09-3
371 EG Diacetate 111-55-7
Methyl Soyate
1009 Dibasic Esters
584 Propylene Carbonate 108-32-7
7 Acetone 67-64-1
481 Methyl Ethyl Ketone 78-93-3
499 Methyl n-Propyl Ketone 107-87-9
491 Methyl Isobutyl Ketone 108-10-1
489 Methyl Isoamyl Ketone 110-12-3
498 Methyl n-Amyl Ketone 110-43-0
183 Cyclohexanone 108-94-1
203 Diisobutyl Ketone 108-83-8
209 Diacetone Alcohol 123-42-2
Eastman C-11 Ketone
438 Isophorone 78-59-1
591 Eastman PM Solvent 107-98-2
380 EG Methyl Ether 109-86-4
376 EG Ethyl Ether 110-80-5
586 PG tert-Butyl Ether 57018-52-7
594 PG Propyl Ether 1569-01-3
1004 Eastman EP Solvent 2807-30-9
587 PG Butyl Ether 5131-66-8
375 Eastman EB Solvent 111-76-2
16615 DPG Methyl Ether 34590-94-8
270 Eastman DM Solvent 111-77-3
268 Eastman DE Solvent 111-90-0
271 Eastman DP Solvent 6881-94-3
1056 EG Hexyl Ether 112-25-4
267 Eastman DB Solvent 112-34-5
373 Eastman EEH Solvent 1559-35-9
593 PG Phenyl Ether 770-35-4
592 Eastman PM Acetate 108-65-6
377 EG Ethyl Ether Acetate 111-15-9
369 Eastman EB Acetate 112-07-2
311 DPG Methyl Ether Acetate 88917-22-0
269 Eastman DE Acetate 112-15-2
264 Eastman DB Acetate 124-17-4
7154 Eastman EEP Solvent 763-69-9
Eastman TexanolTM Ester Alcohol
456 Methyl Alcohol 67-56-1
325 Ethyl Alcohol (Anhy)–Formula C (SDA 3A) 64-17-5
570 Isopropyl Alcohol 67-63-0
569 n-Propyl Alcohol 71-23-8
611 tert-Butyl Alcohol 75-65-0
93 sec-Butyl Alcohol 78-92-2
431 Isobutyl Alcohol 78-83-1
92 n-Butyl Alcohol 71-36-3
732 p-Amyl Alcohol 75-85-4
182 Cyclohexanol 108-93-0
345 2-Ethylhexanol 104-76-7
637 Toluene 108-88-3
VM&PTM Naphtha
Aromatic 100
524 Methylene Chloride 75-09-2
617 Tetrahydrofuran 109-99-9
647 1,1,1-Trichloroethane 71-55-6
536 2-Nitropropane 79-46-9
10427 Parachlorobenzotrifluoride 98-56-6
297 N,N-Dimethyl Formamide 68-12-2
521 N-Methyl-2-Pyrrolidone 872-50-4

To make .hsd (Hansen Solubility Data) format file, you can use HSPiP software or Spreadsheet software. It is depend on you. To handle Score values, Spreadsheet is much easier. But set up HSP value, HSPiP is much easier.
The point is that, .hsd formatted file is just txt file, so you need not worry so much. (I am Mac user and run HSPiP on virtual machine, so I always use Spreadsheet)

I will explain my ordinal procedure.
At first, you need to make the Solvent with HSP value table. Choose the File/New menu. It make blank table.


Then set HCode at search text field and click search button (binocular mark).
And double-click at the left edge box of the line.

Then information is copy to main table.

Set all the solvents’ information.

After table is done, save (FILE/SAVE) the table with Test.hsd format.
You can open this Test.hsd file with text editor or Spreadsheet.

Then you need add viscosity data AFTER MVol column.
In this catalog, many polymers’ viscosities are listed but solvents’ rows are identical, so Spreadsheet is much easier to use. Sometime we want to handle viscosity data as bit 0-1, sometime want take logarithm of viscosity, sometime divided by maximum viscosity, such handling is also much easier with Spreadsheet. The point is that do not change A –F, H-I column. Just set Score values and copy A to I column to text editor then save Test01.hsd, then HSPiP or power tool can read that file.

For example, Eastman T CAB-381-0.5 8wt% case, you add the viscosity column and fill the values.

Then set Score. For example, Classic input is 0 for bad solvent, 1 for good slvent. So 0 for I (Insoluble) solvent, and 1 for others.  

Then copy K column to G column and make EastCAB01.hsd.(download EastCAB01.hsd)

Then run HSPiP or Power Tool F-Fit.
If you run the F-Fit, you will see the initial window like below.

Then click Choose file button and select EastCAB01.hsd.

If you fail to load file, please check Line Feed (LF) of file. The standard LF character for browser is UNIX type of LF and old Mac LF(\r) will not accepted.  

Then, at Fit Pane, please click Fit button.

After Y-Fit search the sphere, pane is automatically changed to View Pane.

And if you checked the sphere1, you will see the green large sphere that show the Eastman T CAB-381-0.5.

So the HSP of CAB is [15.37, 10.67, 6.46] and Radius of sphere is 7.07.

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.

If you are using Y-Fit, you need to calculate Distance and RED by hand.

And you will see which solvents are became exception.

Some solvents become wrong in (RED<1.0 but insoluble). The reason is that HSP are good match but molecular size is large and can’t penetrate into polymer. Some solvents become wrong out (RED>1.0 but dissolve). Small solvents are easily penetrated into polymer even HSP are not so match.

Once you get HSP of polymer and Radius of Sphere, you can design of mixture of solvents.
The solvents listed in this catalog are so-called Green Solvents. They have only Alcohol, Ester, Ketone and Ether functional groups. They are safety for human being and suitable for environment. But sometime, solubility is lacking for some specific polymer. In that case, we need to find solvent mixture that dissolve polymer.

Before start solvents design, it is good idea to understand how to make “Solvent Optimizer Format” file.
HSPiP use DefaultOptimizerSolvents.sof when you choose O (Solvent Optimizer)

You can make your own sof file.
As default, DefaultOptimizerSolvents.sof is set to Solvent Optimizer Panel.
Select all solvents.

Delete (not Back Space key).

Back to main panel and show all solvents list.
Then right click at the left rectangle of solvent line. The confirm window appear.

Then the solvent will add to Solvent Optimizer table.
After you add all solvents, click save button (Floppy mark).

Then you can use Eastman.sof file for your own purpose.(Download Eastman.sof)

The Eastman T CAB-381-0.5, HSP are determined as  [15.37, 10.67, 6.46]. Enter these values to Solvent Optimizer Target.

Then distances from each solvent of Eastman.sof are calculated. If you click Distance column, solvents are sorted increasing (decreasing) order. As single solvent, Acetone is the best solvent.

If you click 2 marked button, program search binary mixture of solvents.

In this case, DMF and t-butyl acetate 50:50 mixture is selected. For example, if you do not want to use DMF, Ctrl-Click left rectangle of solvent line, the line is marked grey and will not use for further research.


In Eastman catalog, Cellulose Acetate (EastmanT CA-398-3 10Wt%) solubility data is also listed.

But Cellulose Acetate is much poor solubility to these green solvents.
And solvents diversity is so limited and Y-Fit result [17.3, 12.43, 6.74] Radius 5.05 is not reliable.

I compiled solubility data from Polymer Handbook and other sources.

Bad Solvents

hexane 2-ethyl-1-hexanol diethylene glycol dimethyl ether
cyclohexane ethylene glycol diethylene glycol diethyl ether
benzene 1,2-propanediol  diethylene glycol monobutyl ether
toluene diethylene glycol Propylene Glycol Monomethyl Ether
ethylbenzene carbon tetrachloride Tripropylene Glycol Monomethyl Ether
Isopropyl benzene Chlorobenzene propyl acetate
decahydronaphthalene 4-methyl-2-pentanone isopropyl acetate
methanol diethyl ether butyl acetate
EtOH diisopropyl ether sec-butyl acetate
propyl alcohol dibutyl ether pentyl acetate
isopropyl alcohol dihexyl ether 2-ethylhexyl acetate
butanol 2-ethoxyethanol Butyl Lactate
sec-butanol Ethylene Glycol Diethyl Ether 2-methyltetrahydrofuran
Octanol 2-butoxyethanol

Good Solvents

benzyl alcohol 2,5-Hexanedione diethylene glycol ethyl ether acetate
nitromethane diacetone alcohol Diethylene Glycol Butyl Ether Acetate
nitroethane 1,4-dioxane ethylene glycol diacetate
acetonitrile 2-methoxyethanol METHYL LACTATE
benzonitrile 2-Phenoxy Ethanol ethyl lactate
1,2-dibromoethane 2-(2-methoxyethoxy)ethanol THF
methylene chloride methyl formate furfural
1,1,2-trichloroethane ethyl formate furfuryl alcohol
1,1,2,2-tetrachloroethane methyl acetate tetrahydrofurfuryl alcohol
trichloroethylene ethyl acetate
tetrachloroethylene gamma-valerolactone 
Acetone methyl acetoacetate
cyclohexanone ethylacetoacetate
Cyclohexanone, 4-methyl- Ethylene Glycol Monomethyl Ether Acetate
isophorone 2-ethoxyethyl acetate

Then get the Sphere [19.83, 9.47, 8.15] and Radius 9.6

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.

Then put these values for Solvent Optimizer with Eastman.sof file.

The minimum single solvent is NMP and distance is 4.72.
As green solvent, propylene glycol monophenyl ether has minimum distance 7.23.

Isophorone and propylene glycol monophenyl ether 58:42 is the best binary green solvent.

In the Eastman Catalog, they list the viscosity data.  If these viscosity data are intrinsic viscosity, we can apply “REAL” analysis with Y-Fit.
But with just viscosity, the result is not so reliable.