Methods for calculating the enthalpies of sublimation of organic molecular crystals

被引：21

作者：

Arnautova, EA ^{[1
]}

Zakharova, MV ^{[1
]}

Pivina, TS ^{[1
]}

Smolenskii, EA ^{[1
]}

Sukhachev, DV ^{[1
]}

Shcherbukhin, VV ^{[1
]}

机构：

[1] ND ZELINSKII INST ORGAN CHEM,MOSCOW 117913,RUSSIA

来源：

RUSSIAN CHEMICAL BULLETIN | 1996年 / 45卷 / 12期

关键词：

enthalpy of sublimation; additivity approach; QSPR approach; descriptors; regression analysis; trigonometric polynomials; atom-atom potential functions;

D O I：

10.1007/BF01430630

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Four methods for calculating the enthalpies of sublimation of organic molecular crystals based on different methodological approaches are proposed. Comparative analysis of these methods was carried out and their good predictive ability with respect to various classes of compounds (aliphatic nitro compounds, acyclic and cyclic amines, amides and amino acids, benzene derivatives, heterocyclic compounds, etc.) was demonstrated.

引用

页码：2723 / 2732

页数：10

共 40 条

[1]

[Anonymous], 1963, J CHEM ENG DATA, DOI DOI 10.1021/JE60018A027

[2]

CAMBILL WR, 1958, CHEM ENG, V65, P147

[3]

Cox J.D., 1970, THERMOCHEMISTRY ORGA

[4] VAPOR-PRESSURE MEASUREMENTS ON SOME ORGANIC HIGH EXPLOSIVES [J].