Estimation of standard enthalpy of formation of alkanes in gaseous state by calculating size, structural and electronic parameters in the molecules

Abstract

A quantitative analysis is made on the correlation ship of thermodynamic property, i.e., standard enthalpy of formation (ΔH f 0 ) with Kier's molecular connectivity index( 1 X v ),vander waal's volume (Vw) electrotopological state index (E) and refractotopological state index (R) in gaseous state of alkanes. The regression analysis reveals a significant linear correlation of standard enthalpy of formation (ΔH f 0 ) with 1 X v , Vw, E and R. The equations obtained by regression analysis may be used to estimate standard enthalpy of formation (ΔH f 0 ) of alkanes in gaseous state.