Estimation Of Environment Chemical Data And Computer Simulation

In this paper, a new environment chemical data estimation method was proposed which was developed by combining the group contribution method and the corresponding state principle. A concept of pseudo-critical properties was also proposed. This new model has not only the simple form and precision advantage of corresponding state method, and also the widely forecast capacity of group contribution method. With only the data of normal boiling point, which can be obtained easily, the CSGC method will estimate organic compound's vapor pressure and enthalpy of vaporization with high precision. The CSGC is a very effective method to estimate physical properties, which can be used to construct estimation equation to many physical properties. The CSGC-PRV vapor estimation equation proposing in this paper has the simple form of Riedel equation as well as widely forecast capacity of group contribution method, which can achieve fine precision to heave molecules without critical state data. Based on CSGC-PRV equation, a physical property estimation software was developed which can estimate compound's vapor pressure and enthalpy of vaporization with high precision. This software has the advantage of easily-use as well as fine user interface. With the simulating estimation software, 31 classes 604 kinds 5638 experimental saturated vapor pressure data points were correlated and 131 group parameters were obtained, the total correlated error is just 0.797%. These organic compounds include thiol, amide, nitrile, pyrrole, piperidine, pyridine, quinoline, hydrazine, aethe, biaether, aldehyde, biphenyl, Indene, alkane, olefin, diolefin, alkine, arene,halohydrocarbon, hydrin, hydroxybenzene, aldehyde, ketone etc. In order to confirm the accuracy and widespread serviceability of CSGC method, 25 organic compounds, which were not correlated in the simulating estimation software, were estimated and compared with other conventional saturated vapor pressure estimating method. The result shows that CSGC method has the characteristic of small error (the total average error is just 0.526%) and widespread serviceability. The estimation scope was extended to environment field. 22 organic pesticides 353 experimental saturated vapor pressure data were estimated; the total average error is just 0.833%. Enthalpy vaporization of 104 organic compounds were estimated and compared with experimental data by the simulating estimation software and the total average error is just 0.864%. The software was developed with Microsoft Visual C++6.0, thus can be used under various Windows platforms.