Computational estimation of logarithm of n-octanol/air partition coefficient and subcooled vapor pressures of 75 chloronaphthalene congeners

Computationally predicted data on logarithm of n-octanol/air partition coefficient (logKOA) and subcooled liquid vapor pressure (logPL) for all 75 congeners of chloronaphthalene are presented. The values of logKOA for CNs ranged between 5.76 and 11.52 for 1-chloronaphthalene and octachloronaphthalene, respectively, while their estimated values of logPL varied between 0.60 and −4.32. For the particular chloronaphthalene congeners within each of chloronaphthalene homologue group the logKOA and logPL values ranged, respectively, from 5.76 to 5.84 and from 0.53 to 0.60 for monochloro-; from 6.73 to 7.02 and from −0.71 to −0.45 for dichloro-; from 7.35 to 7.47 and from −1.06 to −0.96 for trichloro-; from 7.95 to 8.27 and from −1.75 to −1.47 for tetrachloro-; from 8.88 to 9.04 and from −2.39 to −2.26 for pentachloro-; from 9.73 to 9.89 and from −3.10 to −2.96 for hexachloro-; from 10.61 to 10.62 and from −3.54 to −3.53 for heptachloro-, and 11.52 and −4.32 for octachloronaphthalene. The data obtained were further compared with the results derived from the similar studies by means of other commonly used regression methods such as multivariate regression method and partial least squares.