对应态基团贡献法估算芳烃衍生物蒸气压

ESTIMATION OF VAPOR PRESSURES FOR AROMATIC HYDROCARBONS WITH CORRESPONDING STATES GROUP CONTRIBUTION METHOD

将对应态基团贡献法与Riedel方程相结合,提出新的蒸气压估算方程用于芳烃衍生物蒸气压的估算.通过采用包括各类烃、含氧化合物、含氮化合物、含卤素化合物等20类349种物质5254个数据点的回归计算得到的87种基团的贡献参数值,总回归误差为1.35%;对十一种芳烃衍生物蒸气压进行估算,获得总平均误差为2.16%.该方法既有对应态法简单的形式,又具有基团贡献法广泛的预测能力,仅需要物质的正常沸点数据,便可准确估算物质的蒸气压,是一种十分有效的有机物物性估算方法.

A new estimation method was proposed by combining corresponding state principle with group contribution method through introducing the concept of assumed-critical properties. Combining it with Riedel equation, a new vapor pressure correlation equation was developed with this method. Contribution values of 87 groups were obtained by correlating 5 254 vapor pressure experimental data of 349 organic compounds of 20 type substances including saturated hydrocarbons, unsaturated hydrocarbons, cyclohydrocarbons, aromatics, oxygen compounds, sulfurcompounds, nitrogen compounds, halohydrocarbons, etc, the total error is 1.35%. The new equation has advantge both corresponding state method and group contribution method. Predicted error for vapor pressures of 11 aromatic hydrocarbons show that the CSGC equation is only 2.16%.$$$$