MOLECULAR HARD-SPHERE VOLUME INCREMENTS

被引:107
作者
BENAMOTZ, D
WILLIS, KG
机构
[1] Department of Chemistry, Purdue University, West Lafayette
关键词
D O I
10.1021/j100131a051
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Molecular hard-sphere volumes derived from the analysis of the high-pressure equation of state data are extended to include a total of nearly 100 compounds. A subset of these are converted to molecular subgroup increments, which allow the prediction of effective hard sphere volumes and diameters for a wide variety of polyatomic molecules. Shorter chain compounds, which can be viewed as substituted methanes (or silanes) with halide, CN, OH, and CH3 substituents are represented by one set of 11 volume increments. Long-chain compounds (with chain lengths of 4-18) including linear and branched alkanes, alkenes, ethers, alcohols, haloalkanes, ketones, and benzene derivatives are described by an independent set of 20 volume increments. Molecular volumes determined using these increments reproduce the input equation of state derived volumes with a standard deviation of +/-1%. Less accurate correlations are derived for intermolecular attractive interaction coefficients, as well as the temperature derivatives of these and molecular diameters. Distinctions between the present hard-sphere volume increments and previously proposed liquid molar volume and ''van der Waals'' volume increments are discussed.
引用
收藏
页码:7736 / 7742
页数:7
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