2010全国生物材料大会论文集之 (927).pdf

Estimation of Evaporation Enthalpy of Pure
Compounds at by A New Molecular
Connectivity Index Method
Yi Shouzhi Xu Yu Wu Jiaquan
School of Materials Science and Chemical Engineering
Tianjin University of Science and Technology
Tianjin, China
E-mail xy250250@


Abstract—A New Molecular Connectivity Index method used
+
to calculate the vaporization enthalpy value at is N m m 1
m χ= ()δ−1 2
proposed. The valance values of the one hundred and seventy t ∑∏ i (1)
compounds include alkanes, alkenes, chloro or bromoalkanes, j= i i
cycloalkanes and aromatic hydrocarbons were calculated. The
result showed five closed correlations of their vaporization As can be seen from the definition of the molecular
enthalpy value with their new molecular connectivity index, connectivity index, the sense of the constant ‘-1/2’ which is
the correlation coefficients are , , , and the power of δ seems somewhat unclear. In the year 2007,
, the relative errors are %, %, %, % and Yin proposed the geometrical mean connectivity index
%. (GMCI)[11], it was utilized to develop several QSPR
models for 38 alkanes. They modified the constant ‘-1/2’ by
Keywords—new molecular connectivity index; vaporation
enthalpy; estimation a mathematical concept named geometrical mean. The
geometrical mean is obtain