HSP calculator demo JAVA applet

This Web version have some limitation.

1. 1.Only 6 Heavy atoms
   

2. 2.Can calculate only Carbon, Nitrogen(<=1), Oxygen(<=2).
   

HSPiP has no such limitation.

Please refer to How2Use.

other JAVA applets are now available.

Solvent Designer. Calculate most good fit of solvents mixture.

HPLC Designer. calculate HPLC solvents mixture.

SOM (Self Organization Map) program.

Draw to Smiles. 2D drawing convert to Smiles.

Official Japanese User’s Pages.

For official HSPiP user, I made user only pages.

You can read HSPiP document (How to Use, e-Book etc.) in Japanese.

You can get Example data, unlimited JAVA applications, Google Docs base cloud Hands on (for special user).

Please request password.

Improvement of Version 3.

New Database and Find Molecules function: We expand our DB 10 times, and put new function to search molecules.

HPLC result of Epilepsia chemicals: HSP estimation improved.

Version 3.1.X implementation, Future Plan

Quantitative Solubility data analysis: New Sphere algorithm.

Double Spheres: Some molecules have dual nature, and such case was very difficult to understand with classic Sphere.

dH divided into donor/acceptor: We add the function to divid dH term into dHdo and dHac term. But still we can not utilize of this terms completely.

DB import: If you want to add HSP or Y-MB data to you own database, please read this article.

Self Organization Map(SOM): SOM analysis program that we use. Now demo version of SOM is available.

Basic HSP

10 good reasons to use Hansen Solubility parameter (HSP) instead of other solubility methods.

Smiles: How to input chemical structure into HSPiP. JAVA Applet  get Smiles from drawing molecule.

How to find cleaning solvent: cleaning of mold release agent from polymer.

Corresponding State Theory (CST) and HSP: CST is very important and very beautiful theory to predict thermo-chemical properties. HSP is also member of CST.

How to design Solvent Alternatives. For example, acetonitrile alternatives.

Do It Yourself to design solvents mixture. JAVA example to design certain HSP.

Y-MB Properties Estimations

Functional Groups that can use in ver. 3:

Y-MB: Molecular Break and HSP estimation in ver. 3

Abnormality of Carboxylic Acid.

Flash Point estimation: very important properties for selecting solvents.

Estimation of Relative Evaporation Rate(RER): RER is very important property in Coating and Painting industry.

Analytical chemistry

HPLC : How to predict retention time and design of carrier solvents.

Gas Chromatograph and HPLC analysis of Polycyclic aromatic hydrocarbons(PAHs)

HPLC designer: you can design carrier solvent with JAVA applet.

Polymer

How to search polymer solvents using HSP.

How to design new recipe of packing polymer. Evaluate swelling effect of solvents mixture.

Antioxidants for polymer: From HPLC data of Antioxidants, we determined  AO’s HSP.

Plasticizer for polymer:  GC and HPLC data of Plasticizer

How to find cleaning solvent: cleaning of mold release agent from polymer.

Fungicide for polymer.

Bio Medical

Q3C: How to design solvents regulated in Q3C(R3) How to get safe solvents mixture for chemical synthesis.

GC data of class 1, class 2 solvents in Q3C:

HSP and Tamiflu Solubility parameter of Tamiflu or other H1N1 antiviral compounds

HSP for Rabbit: How to design eau de Cologne for rabbit. what LD50(skin, rabbit)  means.

HSP and logP: logP, logKow, it is just HSP volume.

HSP and Carcinogenicity: SOM(self organization map) analysis of Poly-chlorinated compounds

HSP and Endocrine Disruptor: categorize by SOM.

HSP and AntimicroBial. Sulfa Drugs and other kind of Drugs.

Gall Stone Solubilizer: How to dissolve Cholesterol base Gall Stone.

Caco-2 cell monolayer apparent Permeability : SOM analysis.

Hesperidine: Solubility of medicine that contain glucose.

HandBook of Solubility Data for Pharmaceuticals, CRC Press：which compounds is important?

Flavor,Taste, Cosmetic

Flavor: How to look at Flavor How to get flavor pattern that computer can understand.

HSP with Natural herbs HSP of flavor that Cat love.

HSP with Mosquito: The flavor that mosquito dislike are equal to Cat love?

Flavor that love Cockroach: from patents.

HSP of TiO2: More  beautifully white. modification of TiO2 surface.

Allergens for Cosmetics: 141 allergen compounds’ HSP and SOM map.

Hot and spicy: the taste (pain) of hot and HSP. We determined TRPV1, TRPA1 receptor’s HSP.

Offensive Odor: Description of odor

Inorganics

HSP and graphene: apply HSP technology to understand carbon nano materials.

See also HSP of TiO2:

Applications

Surfactant: Critical Micelle Concentration and aggregation number.

Liquid-Liquids extraction with HSP.

MicroWave and HSP: What temperature does it become when you exposure MW to your compound? HSP may answer.

Super Critical CO2: Temperature-Pressure dependent HSP of ScCO2

These pages of Pirika will help understanding of thermochemical properties, HSP, Polymer and Chemical Engineering.(the JAVA version is very old but I will not support)

Polymer:

Radical polymerization simulator. If you want to know the Sequence of polymer (ABABABABABA, AAABAABBAB, AAAAABBBBB), run this program.

Transition state DB. If you want to know monomer reactivity ratios without having real monomer, you need calculate transition state structure with molecular orbital theory.

polymer properties estimation. Van Krevelen polymer properties estimation.

ThermoChemical Properties

Solubility Parameter 1. Calculate Solubility Parameter by SP=(Hv/Vol)^0.5

Solubility Parameter 2. Calculate Solubility Parameter from Small

Solubility Parameter 3. Calculate Solubility Parameter from Fedors Cohesive Energy Density.

Density. Calculate liquid density with NN method.

Heat of Vaporization. Calculate Heat of Vaporization with NN method.

Heat of Vaporization. Calculate Heat of Vaporization by Pitzer-Carruth-Kobayashi.

logP, logKow. Octanol-Water partition coefficient

Hydrogen Bonding Energy: Calculate Hydrogen Bonding Energy

Refractive Index: Calculate Refractive Index with NN Method.

Surface Tension: Calculate Surface Tension with NN method.

Boiling point Converter:Reduced pressure boiling point converter.

Ionic Liquids:Estimation of Viscosity and Electric conductivity.

Chemical Engineering

ASOG2:Calculate Vapor Liquid Equilibrium.

PVT: Calculate Pressure Volume Temperature relationship

Antoine Parameter: Estimate Antoine A,B,C parameter.

Outside links

HSP of Esters and Derivatives by Dow: ESTASOL solvent information.

HSP Teas graph: HSP data cast to triangle map. by IBM

Solubility parameter for polymer: Not HSP but very good SP data for polymer by Aldrich.

SOM (self organization map): Helsinki University of Technology.