分子热力学前沿基础研究领域中的新理论10:分子间力相对值的研究与纯质正常沸点理论方程

In the leading basic research of molecular thermodynamics new theory 10: a theoretical equation of the normal boiling point for hydrocarbons and carboxylic acids

作者前文以氩模型理论为依据阐明汽化热,液体粘度这些物理现象中的物理规律,提出分子间力相对值的新概念,现在应用来推导出正常沸点理论方程,外推功能优异,证明其物理意义明确,以链烃,环烃,醇,酚,氟烃和全氟碳化合物,共计461个正常沸点实测值检验,达到平均误差为0.38%,误差≤1%的占总数的97%以上的高精度。其精度比国际上著名的公式Marrero-Pardillo(M-P)高5.2倍,有较大的理论价值与广泛的应用前景。

The present work contributes a theoretical equation between molecular structure and the normal boiling point of organic compound and proposes a new concept of relative value of molecular forces based on argon model theory. The definite physical meaning lead to the excellent extrapolation of the equation. To check this equation, data of aliphatic hydrocarbons, cyclic hydrocarbons, alcohols, phenols and perfluorocarbons were used and an average error of 0. 38% for 461 experimental data was obtained. Eq. （3）gives 97% within the relative error limit≤±1%. Its accuracy is about 5.2 times as high as one of M - P method recommended by Prausnitz in 2001 and about 12 times than one of the method in Ref [ 1 ]. The fact that structural parameters derived from six saturated chain paraffins can be applied to open chain, aromatic, alicyclic hydrocarbons and carboxylic acids, clearly infer that the derivation has＇a good theoretical background. As stated - the parameters have clear and definite physical meaning and can be used to predict new experimental facts a priori, thus Eq. （3） is considered to be a theoretic formula. There is an important advance and breakthrough in across research field of molecule thermodynamics and process science.