QSPR Study on the Boiling Points of Some Oxygen-and Sulfur-containing Organic Compounds

Structural and thermodynamic parameters of 56 oxygen-containing and 56 sulfur- containing organic compounds were computed at the B3LPY/6-311G＊＊ level using density functional theory （DFT） method. Furthermore,the dependent equations between the experimental data of boiling points （Tb） and theoretical parameters were proposed with SPSS12.0 for windows software,whose correlation coefficients R2 are 0.933 and 0.945. These dependent equations were validated by cross-validation method （q2 are 0.923 and 0.929,respectively）. VIF （variance inflation factors） and t-value methods were also used to verify the significance and self-correlationship of each variable. Results indicate that our dependent equation exhibits good prediction ability,and molecular polarizability （α） is the main factor affecting the Tb of oxygen- and sulfur-containing organic compounds. To our interest,obvious dependence could also be found among the oxygen- and sulfur-containing organic compounds＇ experimental data of boiling points （Tb） with R^2 of 0.857.     

THE SYNTHESIS OF PHOSPHORAMIDOTHIOATES AND THEIR QUANTITATIVE STRUCTUREACTIVITY CORRELATIONS

O-Aryl O-ethyl N-isopropyl phosphoramidothioates (Ⅰ) have herbicidal activity. In order to study the relationship between structures and activities of these compounds, more than thirty compounds (Ⅰ) have been prepared by the reaction of O-aryl O-ethyl phosphorochloridothioates with isopropylamine in the presence of 40% NaOH at 0℃. The intermediates, phosphorochloridothioates, were prepared separately from a large excess of O-ethyl Phosphorodichloridothioate and various substituted phenols in the presence of 40% NaOH and a catalyrical amount of Et_3N at 0—5℃. As a result, higher purity and good yields were obtained.It was found that the activity of these compounds was highly dependent upon the substituents attached to the benzene ring with respect to the characteristic parameters π, E_s, σ and F by using Hansch's equation.It was indicated that hydrophobic (π), steric (E_s), and electronic (σ and F) effects of the substituents on the ring in those molecules seem to be of considerable importance i     

QSPR Studies on lgK_(ow) and lgK_(oc) of Fluorobenzenes and Property Parameters Based on HF and DFT Calculations

1 INTRODUCTION Quantitative structure-activity relationship (QSAR) equation could be employed to predict the biological activities of unknown compounds, which is signifi- cant for initial screening and evaluation of toxic compounds[1]. Soil sorption coeff…     

Quantum Chemistry Investigation into the Distribution Properties of 2-Formamido-phenylacrylates in n-Octanol/Water System

1INTRODUCTION Quantitative structure-activity relationship(QSAR)is one of the necessary tools that could be employed to evaluate the hazards of organic chemicals.QSAR equation could be utilized to forecast the biological activity of unknown organic compounds,which is significant for initial screening and evaluation of toxic compounds[1].2-Formamido-phenylacrylates and their derivates are important intermediates for the synthesis of spice,pesticide and medicine.Wei et al.estimated the s…     

Estimation of n-Octanol/water Partition Coefficients （lgKow） and the Aqueous Solubility （-lgSw） of all PCDF Congeners by Density Functional Theory

1 INTRODUCTION As is widely known, PCDFs together with poly- chlorinated dibenzo-p-dioxins (PCDDs) and poly- chlorinated biphenyls (PCBs) have been included in many blacklists, such as “persistent organic pol- lutants (POPs)” and suspected “environmental en- docrine disruptors (EEDs)”. This is because PC- DFs are chemically and thermally stable and com- plex PCDF mixtures are generally resistant to bio- degradation. Although the concentration of these chemicals is quite low o…