A New Scaling Principles–Quantitative Structure Property Relationship Model (SP-QSPR) for Predicting the Physicochemical Properties of Substances at the Saturation Line
A New Scaling Principles–Quantitative Structure Property Relationship Model (SP-QSPR) for Predicting the Physicochemical Properties of Substances at the Saturation Line
复制标题
一种新的标度原理——用于预测物质在饱和线处的理化性质的定量结构性质关系模型（SP-QSPR）
DOI：
10.1021/je400933x
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发表时间：
2014
期刊：
影响因子：
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通讯作者：
A. Nikulina
中科院分区：
文献类型：
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作者：
V. P. Zhelezny;V. Sechenyh;A. Nikulina
近年来，基于标度原理（SP）和定量结构-性质关系（QSPR）的物质物理化学性质计算方法得到了快速发展。本文提出了一个扩展的SP-QSPR模型，可以用来预测液体的折射率，表面张力，密度和粘度的饱和线。还考虑了摩尔吸光系数的温度依赖性。本文提出了一个新的烷烃及其卤代衍生物的加性增量方案，它可用于计算正电荷、副电荷标度值、摩尔活度、临界摩尔体积和过冷至绝对零度（T = 0 K）液体的摩尔体积。讨论了结构加和性与临界摩尔体积之间的关系。
In recent years, there has been rapid development in new methods for calculating the physicochemical properties of substances based on scaling principles (SP) and quantitative structure–property relationships (QSPR). This paper presents an extended SP-QSPR model that can be used to predict the refractive index, surface tension, density, and viscosity of liquids on the saturation line. The temperature dependence of the molar refractivity is also considered. In this paper, we propose a new additive increment scheme for alkanes and its halogenated derivatives which can be used for calculations of orthochor, scaling values of parachor, molar refractivity, critical molar volume and the molar volume of a liquid subcooled to the absolute zero (T = 0 K). The correlation between structural-additive properties and critical molar volume is also discussed.