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DOI | 10.1080/1062936X.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 |
ISSN | 1062-936X |
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
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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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