熔点、沸点和对称性。

Melting point, boiling point, and symmetry.

作者信息

Abramowitz R, Yalkowsky S H

机构信息

College of Pharmacy, Oregon State University, Corvallis 97331.

出版信息

Pharm Res. 1990 Sep;7(9):942-7. doi: 10.1023/a:1015949907825.

DOI:10.1023/a:1015949907825

PMID:2235894

Abstract

The relationship between the melting point of a compound and its chemical structure remains poorly understood. The melting point of a compound can be related to certain of its other physical chemical properties. The boiling point of a compound can be determined from additive constitutive properties, but the melting point can be estimated only with the aid of nonadditive constitutive parameters. The melting point of some non-hydrogen-bonding, rigid compounds can be estimated by the equation MP = 0.772 * BP + 110.8 * SIGMAL + 11.56 * ORTHO + 31.9 * EXPAN - 240.7 where MP is the melting point of the compound in Kelvin, BP is the boiling point, SIGMAL is the logarithm of the symmetry number, EXPAN is the cube of the eccentricity of the compound, and ORTHO indicates the number of groups that are ortho to another group.

摘要

化合物的熔点与其化学结构之间的关系仍未得到充分理解。化合物的熔点可能与其某些其他物理化学性质相关。化合物的沸点可以根据加和性结构性质来确定，但熔点只能借助非加和性结构参数进行估算。一些非氢键刚性化合物的熔点可以通过以下方程估算：MP = 0.772 * BP + 110.8 * SIGMAL + 11.56 * ORTHO + 31.9 * EXPAN - 240.7，其中MP是化合物在开尔文中的熔点，BP是沸点，SIGMAL是对称数的对数，EXPAN是化合物偏心率的立方，ORTHO表示与另一基团邻位的基团数量。