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HSP Application note #33

offensive odor and Hansen Solubility Parameter (HSP)


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.


I compiled offensive odor compounds.
The odor is very difficult to describe with word.

offensive odor CAS
Ammonia 7664-41-7 ammoniacal
methyl mercaptan 74-93-1 decomposing cabbage garlic
Hydrogen Sulfide 7783-06-4 odor of rotten eggs
dimethyl sulfide 75-18-3 cabbage-like smell
dimethyl disulfide 624-92-0 sulfurous vegetable cabbage onion
trimethylamine 75-50-3 strong "fishy" odor
acetaldehyde 75-07-0 Pungent, fruity odor
propionaldehyde 123-38-6 pungent odor
butyraldehyde 123-72-8 pungent odor
isobutyraldehyde 78-84-2 pungent odor
pentanal 110-62-3 Diffusive, fermented, bready, fruity with berry nuances
3-methylbutanal 590-86-3 ethereal aldehydic chocolate peach fatty
isobutanol 78-83-1 sweet musty odor
ethyl acetate 141-78-6 Etherial, fruity, sweet, grape and rum-like
4-methyl-2-pentanone 108-10-1 Fruity, Ethereal, Spicy
toluene 108-88-3 sweet
styrene 100-42-5 sweet balsam floral plastic
propanoic acid 79-09-4 Pungent acidic and dairy-like
butyric acid 107-92-6 Sharp, dairy-like, cheesy, buttery with a fruity nuance
pentanoic acid 109-52-4 Acidic and sharp, cheese-like, sour milky, tobacco, with fruity nuances
3-methylbutanoic acid 503-74-2 Cheese, dairy, acidic, sour, pungent, fruity, stinky, ripe fatty and fruity notes
Skatole 83-34-1 very strong animal fecal indole civet
Cadaverine 462-94-2 cadaverous
1,4-Butanediamine 110-60-1 cadaverous

These description is very difficult so I describe with Hansen Solubility parameter.

Hcode offensive odor dD dP dH Vol
44 Ammonia 13.7 16.7 18.8 25
496 methyl mercaptan 16.6 7.7 8.6 54.2
424 Hydrogen Sulfide 17.9 6 10.2 35.9
301 dimethyl sulfide 16.1 6.4 7.4 73.7
294 dimethyl disulfide 17.6 7.8 6.5 89.1
665 trimethylamine 14.6 3.4 1.8 90.2
1 acetaldehyde 14.7 12.5 7.9 56.5
573 propionaldehyde 15.3 11.1 6.9 73.4
1060 butyraldehyde 15.6 10.1 6.2 90.5
5166 isobutyraldehyde 15.7 10.7 6.1 89.4
1061 pentanal 15.7 9.4 5.8 107
445 3-methylbutanal 14.7 9.5 5 106
431 isobutanol 15.1 5.7 15.9 92.9
328 ethyl acetate 15.8 5.3 7.2 98.6
491 4-methyl-2-pentanone 15.3 6.1 4.1 125.8
637 toluene 18 1.4 2 106.6
604 styrene 18.6 1 4.1 115.7
xylene 17.8 1 3.1 121.1
576 propanoic acid 14.7 5.3 12.4 75
114 butyric acid 15.7 4.8 12 92.6
1023 pentanoic acid 15 4.1 10.3 109.5
1040 3-methylbutanoic acid 16.4 4.1 10.7 110.3
832 Skatole 20 7.1 6.2 122.6
21275 Cadaverine 15.9 6.5 12.2 116.7
21257 1,4-Butanediamine 15.8 7.4 11.5 100.9

Please compare description with HSP without structural information.
Similar HSP compounds have similar odor, I think.
(But some offensive odors are use for perfume as to concentration)

Hansen Sphere

To determine if the parameters of two molecules (usually a solvent and a polymer) are within range a value called interaction radius (R0) is given to the substance being dissolved. This value determines the radius of the sphere in Hansen space and its center is the three Hansen parameters.

From version 3.1.X, Double Spheres function is available.

Pirika provide JAVA 3D Demo Applet to browse the Sphere(s).
The HTML5 Sphere Viewer examples are available here.
Now we have Power Tool "Sphere Viewer", GUI HTML5 software on HSPiP ver. 4.

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.

We Japanese feel Japanese (Matsutake) mushroom smell very good (though, I do not think so), but other country people think that odor is "Soldier's Socks wore long time"
Matsutake mushroom flavor composition is
10808 Cinnamic acid 621-82-9
17121 1-Octen-3-ol 3391-86-4
18811 trans-2-Octen-1-ol 18409-17-1
9091    methyl cinnamate 103-26-4

These HSP are,
Cinnamic acid    18.8   5.7 9.6   131.5
1-Octen-3-ol    15.7   4.4 11.4   154.5
trans-2-Octen-1-ol 16.1   4.5 9.7   150.8
methyl cinnamate 19.1   3.2 4.6   148.5

HSP [16, 4.5, 10] compounds are, 114, 1023, 1040, 21275, 21257 above list.
Daily, Sour, Sharp, Cheese, Cadaverous odor.
So, it is natural they feel, "Soldier's Socks wore long time"

The Durian fruit smell so bad.

568    propyl mercaptan    107-03-9
19118 ethyl methyl trisulfide 31499-71-5
324    ethyl mercaptan    75-08-1
262    diethyl disulfide    110-81-6
928    ethylbutyrate    105-54-4
16990 Ethyl-2-Methyl Butyrate 7452-79-1
929    Ethyl Capronate    123-66-0

propyl mercaptan    16.1   5.8 5.7 90.5
ethyl methyl trisulfide 18.5   7.1 5.5 122.5
ethyl mercaptan    15.7   6.5 7.1 74.3
diethyl disulfide    17   6.7 5.7 123.7
HSP [17, 6.5, 5.7] are very bad smell like 391,294 above list.

Recently, Japanese cosmetic company Shiseido determined "Aging odor" as (E)-2-nonen-1-al  Hcode 17819 CAS 2463-53-8.
As aging, 2-nonen-1-al production increase, they said.
This compound's HSP is [16.2, 6.5, 5].

Pentatomoidea (insect) release bad smell and that is trans-2-hexenal Hcode 8360、 CAS 6728-26-3.
HSP is [16, 9.3, 6.3].
So, these odor is very similar.

If you want to wash out these smell, what kind of soap is best?
The original compounds are palmitoleic acid 373-49-9 Vaccenic acid 693-72-1
and oxidation of these compounds produce 2-nonen-1-al.

[16.2, 3.5, 5.4] [16.3, 3, 5.2]

So, if you design soap glyceride HSP [16.3, 3, 5], it will dissolve very well.
Please use HSPiP to design soap.

If you want to make fiber that contains odor eater, how about use Phthalocyanine?
We can not calculate metal salt of Phthalocyanine, so calculate just pure Phthalocyanine with HSPiP. The result become [21.7, 14.5, 0].
This compound have symmetry so dP value might be more small.
If you have experimental solubility values, please let me know.

And search HSPiP polymer DB to find best match with Phthalocyanine.
No. 403 PMMA [19.3, 16.7, 4.7]
No. 382 NBR [19.8, 17.8, 3.2]
are good choice for fiber.

Retention time for HPLC
HPLC analysis of PAHs
HPLC analysis of medicine of Epilepsia
HPLC analysis of Anti-oxidant.
HPLC analysis of Sulfa Drugs.
HPLC analysis of Plasticizer