Approach for the calculation of high-order connectivity indices of polymers and its application

A method for the calculation of connectivity indices of polymers was developed that can be used to calculate any order connectivity indices of polymers in a consistent and unambiguous manner without any truncation errors. The proposed method makes it possible to correlate the physical properties of polymers in terms of connectivity indices of higher than first order, which may not only improve the correlation and prediction accuracy but also possibly eliminate the normally required atomic and group correction terms to develop more general correlations with reliable predictive capability. As an example, two correlations with connectivity indices up to the third order are proposed to correlate the thermal conductivities at room temperature for 20 amorphous polymers. The two proposed correlations give comparable or even better accuracy than the existing one, which requires connectivity indices up to the first order and an atomic correction term. Because only connectivity indices were used in the newly proposed correlations, they are general models with better predictive capability. (C) 2002 John Wiley & Sons, Inc. J Polym Sci Part B: Polym Phys 40: 401-407, 2002; DOI 10.1002/polb.10104.