Several quantitative structure-property relationship (QSPR) models between
15 basic physical properties or thermodynamic functions of alkanes and thei
r molecular electronegative distance;vectors (MEDV) are developed. For six
of the properties-boiling point (BP), density (D) at 25 degreesC, refractio
n index (RI) at 25 degreesC, critical temperature (CT), critical pressure (
CP), and surface tension (ST)at 20 degreesC-logarithmic models are found to
give better results than conventional (linear) models since the values of
these properties all tend to a,limit with increasing carbon chain length. A
ll models are created using multiple linear regression (MLR). Conventional
models are proposed for the remaining nine physical properties or thermodyn
amic functions: molar volume (MV) at 20 degreesC, molar refraction (MR) at
20 degreesC, heat capacity (HC) at 300 K,; enthalpy (E) at 300-K, heats of
vaporization (HV) at 25 degreesC, heat of atomization (HA) at 25 OC, standa
rd heat of formation (HF) at 25 degreesC, heat of formation in liquid (HFL)
at 25 degreesC, and heat of formation in gas (HFG) at 25 degreesC.