TOPOLOGICAL MODELLING OF ENTHALPY OF FORMATION OF HYDROCARBONS

J. SINGH; V. K. AGRAWAL; S. SINGH

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TOPOLOGICAL MODELLING OF ENTHALPY OF FORMATION OF HYDROCARBONS

机译：烃形成焓的拓扑建模

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Modelling of heat (enthalpy) of formation of 60 hydrocarbons has been discussed using linear regression modelling. Topological parameters ~0χ, P2 along with two indicator parameters gave excellent results. The results already reported has also been compared and it has been found that it is not necessary to go for non-linear modelling for predicting heat of formation of hydrocarbons used in the present study.

机译：已经使用线性回归模型讨论了60种碳氢化合物形成的热量（焓）的建模。拓扑参数〜0χ，P2以及两个指标参数给出了极好的结果。还比较了已经报告的结果，并且发现没有必要进行非线性模型来预测本研究中使用的烃形成热。

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《Oxidation Communications》 |2009年第1期|共12页
作者
J. SINGH; V. K. AGRAWAL; S. SINGH;
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正文语种 eng
中图分类化学;
关键词
heat (enthalpy) of formation; topological indices; branching index; linear modelling; QSPR; path number;

机译：地层热（焓）;拓扑指数;分支指数;线性建模;QSPR;路径数;

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专利

1. TOPOLOGICAL MODELLING OF ENTHALPY OF FORMATION OF HYDROCARBONS [J] . J. SINGH, V. K. AGRAWAL, S. SINGH Oxidation Communications . 2009,第1期

机译：烃形成焓的拓扑建模
2. Practical Tight-Binding Huckel-Like Modeling of Electronic Properties of Saturated Hydrocarbons: On sigma-Aromaticity of Cyclopropane and Correlations of Alkane Ionization Energies and Enthalpies of Formation Corrected for Protobranching [J] . Dias Jerry Ray The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2018,第33期

机译：实用紧密结合的饱和碳氢化合物电子性质的哈奇克式建模：关于环丙烷的Sigma-芳香性和烷烃电离能的相关性和形成焓的焓
3. Molecular modeling of the ideal gas enthalpy of formation of hydrocarbons [J] . Tohid N.G. Borhani, Mehdi Bagheri, Zainuddin A. Manan Fluid Phase Equilibria . 2013,第Null期

机译：理想的烃形成气体焓的分子模型
4. Measurement and modeling of excess enthalpies of hydrocarbon mixtures: Alkene + Alkane or + Cycloalkane at 313.15 K [C] . Mohamed LIFI, Eduardo ATANASIO MONTERO, Laurent DESHAYES, International Conference on Renewable Energies for Developing Countries . 2020

机译：测量和建模烃混合物的过量焓：313.15 K的烯烃+烷烃或+环烷烃
5. THE TOPOLOGICAL INFORMATION RETRIEVAL SYSTEM AND THE TOPOLOGICAL PARADIGM: A UNIFICATION OF THE MAJOR MODELS OF INFORMATION RETRIEVAL. [D] . CATER, STEVEN C. 1986

机译：拓扑信息检索系统和拓扑范式：信息检索的主要模型的统一。
6. Random forests for feature selection in QSPR Models - an application for predicting standard enthalpy of formation of hydrocarbons [O] . Ana L Teixeira, João P Leal, Andre O Falcao 2013

机译：QSPR模型中用于特征选择的随机森林-预测碳氢化合物形成标准焓的应用
7. Maximum Topological Distances Based Indices as Molecular Descriptors for QSPR. 4. Modeling the Enthalpy of Formation of Hydrocarbons from Elements [O] . Andrey A. Toropov, Eduardo A. Castro, AndrÃƒÂ©s Mercader 2001

机译：基于最大拓扑距离的指标作为QSPR的分子描述符。 4.模拟由元素形成烃的焓
8. The Enthalpies of Formation of Some Bridged-Ring Polynuclear Aromatic Hydrocarbons. [R] . Good, W. D. 1977

机译：一些桥环多环芳烃的形成焓。

TOPOLOGICAL MODELLING OF ENTHALPY OF FORMATION OF HYDROCARBONS

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