Home Page

 

Properties Estimation

Polymer

Molecular Orbital

Material Design

Chemical Engineering

ChemNeuro
(Japanese only)

Trouble Shooting

 

Macleod - Sugden Surface Tension estimation 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.

The most general surface tension estimation method is that of MacLeod and Sugden. MacLeod suggested an empirical relationship between surface tension and liquid density. Sugden later showed that the empirical constant appearing in MacLeod's formulation was identical to a constitutive constant called the parachor. The equation introduced by Sugden is:

s1/4 = P (rL - r v) / M

where

s = surface tension (dynes/cm)
P = parachor
rL = liquid density (g/cm8)
r v = vapor density (g/cm8)
M = molecular weight (g/mol)

The parachor can be visualized as a comparative volume between two liquids and is reasonably independent of temperature. Quayle presented a comprehensive review of methods for estimating the parachor and devised one that is suitable for a wide variety of organic compounds. For most purposes r v is so much smaller than rL that it can be ignored.

s = (P*rL / M )4

This equation is the basic equation for surface tension estimation.
Errors typically average 5%, but individual values can deviate as much as 30% from measured values.

This JAVA applet predict liquid density with using neural network method.
ex.
CH3COOC2H5
P=214.8
M=88.107
Density=0.90063
s = (P*rL / M )4= (214.8*=0.90063 / 88.107 )4=23.24 dyne/cm

Experimental value of surface tension is 23.97 dyne/cm at 20'C

This method is very sensitive to Liquid Density.
Density fluctuate -3% (0.90063 -> 0.874 )
s =20.58 dyne/cm (-14%)
Density fluctuate +3% (0.90063 -> 0.928 )
s =26.16 dyne/cm (+9%)

 

Van Krevelen method is developed for polymer surface. This method is also sensitive for density.

Related Properties molecular Volume and Density.
Neural Networks method