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Last Update

Properties Estimation: pirika method, Estimation of Hydrogen Bonding Energy by JAVA applet

Pirika method : base on Neural Network machine learning.

Please draw molecule at cyan panel. Please refer to how to use animation1, animation2.
Change atom type or delete atom, mouse down and up at the same atom. You will see the several buttons and select one. Web version can not calculate Halogen and Aromatics.

Cis-, Trans- compounds return average of both.
You need not add Hydrogen.

If you are lucky enough your browser support old JAVA and proper setting of JAVA option, you will see the window like below.

If you can not see this window, please check browser's JAVA option or try other browser. Eventhough you fail. Give up this old IAVA verson. (This Applet is still running with Mac with FireFox browser. 2011.11.15) In that case, please try HTML5 version.

Is there any other method predicting hydrogen bonding energy?
Expensive MO calculation give us this energy but not convenient compare with this method. Please sketch alcohol and push calc. button. Hydrogen bonding energy would be 12kJ/mol, then increase temperature to 70 C then it become 8.7KJ/mol. Ketone, ester, ether, amine and acid please depict molecular structure and calculate Hydrogen bonding energy with certain temperature. Actually I believe this hydrogen bonding energy estimation is one of the most difficult property estimation in my site. Though most unpopular page in my site. But this property is very important when estimating boiling point, heat of vaporization, vapor pressure, viscosity, surface tension so on. There is no example exist in WWW nor in literature.