Zeng, Xiao-Lan published the artcileQSPR study on octanol/water partition coefficient (lgKow) of substituted naphthalin compounds, Recommanded Product: 1,3-Dibromonaphthalene, the publication is Chinese Journal of Structural Chemistry (2007), 26(3), 281-286, database is CAplus.
Structural parameters of 24 substituted naphthalin compounds were computed at four levels using Hartree-Fock and DFT methods. Based on the exptl. data of octanol/water partition coefficient (lgKow), three-parameter (energy of the HOMO (EHOMO), the most pos. at. net charges of mol. (q+) and mol. average polarizability (α)) dependent equations were developed using structural parameters as theor. descriptors. Especially, lgKow dependent equation calculated at the HF/6-311G** level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors (VIF) and t-test methods and used to predict lgKow of eight designed compounds Upon comparison, the predictive abilities of our work are all more advantageous than those calculated from mol. property calculator program.
Chinese Journal of Structural Chemistry published new progress about 52358-73-3. 52358-73-3 belongs to bromides-buliding-blocks, auxiliary class Bromide,Naphthalene, name is 1,3-Dibromonaphthalene, and the molecular formula is C6H5BN2O3, Recommanded Product: 1,3-Dibromonaphthalene.
Referemce:
https://en.wikipedia.org/wiki/Bromide,
bromide – Wiktionary