TY - JOUR
ID - 126646
TI - A note on QSPR analysis of total Zagreb and total Randić İndices of octanes
JO - Eurasian Chemical Communications
JA - ECC
LA - en
SN - 2717-0535
AU - Ediz, Süleyman
AU - Çiftçi, Idris
AU - Taş, Ziyattin
AU - Cancan, Murat
AU - Farahani, Mohammad Reza
AU - Aldemir, Mehmet Serif
AD - Faculty of Education, Van Yuzuncu Yıl University, Zeve Campus, Tuşba, 65080, Van, Turkey
AD - Faculty of Science, Bingöl University, Turkey
AD - Department of Applied Mathematics, Iran University of Science and Technology, Tehran, Iran
Y1 - 2021
PY - 2021
VL - 3
IS - 2
SP - 139
EP - 145
KW - QSPR analysis
KW - Zagreb indices
KW - Randić index
KW - k-total Zagreb indices
KW - k-total Randić index
DO - 10.22034/ecc.2021.271640.1132
N2 - Topological indices are important tools for QSPR researches. Wiener, Zagreb, and Randić indices are pioneers of topological indices as the most used topological indices in view of chemistry and chemical graph theory. These three topological indices have been used for modeling physical properties of octanes and other chemical molecules. We firstly define k-total distance degree notion, k-total Zagreb and k-total Randić indices in graph theory. We investigated the prediction power of 3-total Zagreb indices and 3-total Randić index by using some physical properties of octanes such as entropy, acentric factor, enthalpy of vaporizatian and standard enthalpy of vaporization. We showed that these 3-total distance degree based novel indices are possible tools for QSPR studies, which they give a reasonably good correlation greater than 0.92 for modeling acentric factor of octanes. We also showed that 3-total indices give a strong correlation with Wiener index and the second Zagreb index.
UR - http://www.echemcom.com/article_126646.html
L1 - http://www.echemcom.com/article_126646_77d39bcaff24c261cb8cf7a8f463ebb8.pdf
ER -