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Properties Estimation

Polymer

Molecular Orbital

Material Design

Chemical Engineering

ChemNeuro
(Japanese only)

Trouble Shooting

Draw molecule at cyan panel. How to use animation1, animation2
Change atom type or delete atom, mouse down and up at the same atom.

Cis-, Trans- compounds return average of both.
Hydrogen will be added automatically by program.

Is there any other method predicting hydrogen bonding energy?
Expensive MO calculation give us this energy but not convenient compare with this method. Please depict 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 we believe this hydrogen bonding energy estimation is one of the most difficult property estimation in our site. There is no example exist in WWW nor in literature.

But this property is very important when estimating boiling point, heat of vaporization, vapor pressure, viscosity, surface tension so on. So few researcher visit this page, maybe 3-5/month. most unpopular page in our site, but maybe most important page in our site.