Correlation of line graph parameters with physicochemical properties of octane isomers

Abstract

<span style="font-size:14.0pt;font-family:" times="" new="" roman";="" mso-fareast-font-family:"times="" roman";mso-ansi-language:en-us;mso-fareast-language:="" en-us;mso-bidi-language:ar-sa"="">Line graphs and their derivatives are constructed for hydrogen-depleted structural graphs of octane isomers, and respective topological indices, θ_{<span style="font-size:14.0pt; font-family:Arial;mso-fareast-font-family:" times="" new="" roman";mso-ansi-language:="" en-us;mso-fareast-language:en-us;mso-bidi-language:ar-sa"="">i</span>}<span style="font-size:14.0pt;font-family:Arial;mso-fareast-font-family:" times="" new="" roman";="" mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:ar-sa"="">, <span style="font-size:14.0pt;font-family:" times="" new="" roman";mso-fareast-font-family:="" "times="" roman";mso-ansi-language:en-us;mso-fareast-language:en-us;="" mso-bidi-language:ar-sa"="">are derived. The parameters obtained from first to fourth derivatives of the line graphs are used in obtaining quantitative structure-property relationships using several physicochemical properties of 18 octane isomers. The regression analysis indicates that θ_{<span style="font-size:14.0pt;font-family:Arial;mso-fareast-font-family:" times="" new="" roman";="" mso-ansi-language:en-us;mso-fareast-language:en-us;mso-bidi-language:ar-sa"="">4</span>}<span style="font-size:14.0pt;font-family:" times="" new="" roman";mso-fareast-font-family:="" "times="" roman";mso-ansi-language:en-us;mso-fareast-language:en-us;="" mso-bidi-language:ar-sa"=""> indices have the best discriminating ability for these compounds.</span></span></span></span>