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DOI10.1080/1062936X.2016.1217270
Estimating the melting point, entropy of fusion, and enthalpy of fusion of organic compounds via SPARC
Whiteside, T. S.1; Hilal, S. H.2; Brenner, A.3; Carreira, L. A.3
发表日期2016
ISSN1062-936X
卷号27期号:8页码:677-701
英文摘要

The entropy of fusion, enthalpy of fusion, and melting point of organic compounds can be estimated through three models developed using the SPARC (SPARC Performs Automated Reasoning in Chemistry) platform. The entropy of fusion is modelled through a combination of interaction terms and physical descriptors. The enthalpy of fusion is modelled as a function of the entropy of fusion, boiling point, and flexibility of the molecule. The melting point model is the enthalpy of fusion divided by the entropy of fusion. These models were developed in part to improve SPARC's vapour pressure and solubility models. These models have been tested on 904 unique compounds. The entropy model has a RMS of 12.5 J mol(-1) K-1. The enthalpy model has a RMS of 4.87 kJ mol(-1). The melting point model has a RMS of 54.4 degrees C.


英文关键词Entropy of fusion;enthalpy of fusion;melting point;organic compounds;SPARC
语种英语
WOS记录号WOS:000383768800005
来源期刊SAR AND QSAR IN ENVIRONMENTAL RESEARCH
来源机构美国环保署
文献类型期刊论文
条目标识符http://gcip.llas.ac.cn/handle/2XKMVOVA/59802
作者单位1.Savannah River Natl Lab, Savannah River Site, Aiken, SC 29808 USA;
2.US EPA, Athens, GA USA;
3.Univ Georgia, Dept Chem, Athens, GA 30602 USA
推荐引用方式
GB/T 7714
Whiteside, T. S.,Hilal, S. H.,Brenner, A.,et al. Estimating the melting point, entropy of fusion, and enthalpy of fusion of organic compounds via SPARC[J]. 美国环保署,2016,27(8):677-701.
APA Whiteside, T. S.,Hilal, S. H.,Brenner, A.,&Carreira, L. A..(2016).Estimating the melting point, entropy of fusion, and enthalpy of fusion of organic compounds via SPARC.SAR AND QSAR IN ENVIRONMENTAL RESEARCH,27(8),677-701.
MLA Whiteside, T. S.,et al."Estimating the melting point, entropy of fusion, and enthalpy of fusion of organic compounds via SPARC".SAR AND QSAR IN ENVIRONMENTAL RESEARCH 27.8(2016):677-701.
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