Home Page

 

Properties Estimation

Polymer

Molecular Orbital

Material Design

Chemical Engineering

ChemNeuro
(Japanese only)

Trouble Shooting

 
Density Estimation by Yen-Woods by JAVA applet

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.

Lydersen,Greenkorn and Hougen developed liquid density estimation method which is based on 3 parameter (Tr, Pr, Zc) corresponding state theory.
Yen and Woods modified this scheme applying to analytical technique.

rs / r c = 1+SKj(1- Tr)j/3 (j=1-4)

K1=17.4425 - 214.578 Zc + 989.625 Zc2 - 1522.06 Zc3

K2=-3.28257- 13.6377 Zc + 107.4844 Zc2 - 384.211 Zc3 ( Zc<0.26)

K2=60.2091 - 402.063 Zc + 501.0 Zc2 + 641.0 Zc3 ( Zc>0.26)

K3=0

K4=0.93-K2

r s:Density r c:Critical Density

Tr: Tmes/Critical Temperature

Zc: Compressibility Factor

 

Related Properties molecular volume.
Density estimation by neural network method