Studies on the Relationship between Novel Connectivity Index m X and Sm φ or -△Hc φ of Hydrocarbon
- Received Date: 2000-08-16
- Atomic characteristic value, Connectivity index, Standard entropies, Standard heat of combustion, Correlativity, Robustness /
Abstract: Atomiccharacteristicvalue(βi) isdefinedas:βi=( ni- 1) mi±hi. Thenovel connectivity index (mX) of atomic characteristic are set up with theβi, andmXbeing defined as0X=∑(βi)0.5,1X=∑(βi·βj)0.5. The0X(1X)values of 72 molecules for 4 series of hydrocarbon are calculated. It is found thatXwas highly correlated with the standard entropies and standard heat of combustion for these compounds. The results show that all the correlation coefficients are larger than 0.99. It has been demonstrate that the method is easy to compute, clear in physical meaning and convenient in applications. A modified jackknife test was performed to validate model robustness.
|Citation:||Du Xihua. Studies on the Relationship between Novel Connectivity Index m X and Sm φ or -△Hc φ of Hydrocarbon[J]. Chinese Journal of Chemical Physics , 2001, 14(3): 308-314. doi: 10.1088/1674-0068/14/3/308-314|