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Boiling Point Estimation by JAVA applet
JOBACK Method

Please input functional group number and push calc button.
If molecule contains ring, please select (R) fragment.

Joback and Reid's Method

Joback and Reid(1987) proposed a group contribution method that gives an approximate value of the boiling point of aliphatic and aromatic hydrocarbons. The boiling point is estimated with the sum of contributions of all structural groups found in the molecule.

Tb=198.2+sigma(ni * deltabi)

Tb: normal boiling point, K
ni: number of i groups in molecule
deltabi: JOBACK contribution of group i to Tb, K

This equation tends to overestimate boiling point values in the temperature range above 500K. The following two polynomial relationships correct for this.

Tb(corr)=Tb - 94.84 + 0.5577 Tb - 0.0007705 Tb2, (Tb < 700K)
Tb(corr)=Tb+282.7 - 0.5209 Tb, (Tb > 700K)

It is said, using the appropriate polynomial correction, this model produces an average absolute error of 15.5K and an average absolute percent error of 3.2%.
Program does not apply this correction, please use manually.