Prediction the Normal Boiling Points of Primary, Secondary and Tertiary Liquid Amines from their Molecular Structure Descriptors
نویسندگان
چکیده
منابع مشابه
Prediction the Normal Boiling Points of Primary, Secondary and Tertiary Liquid Amines from their Molecular Structure Descriptors
In this article, at first, a quantitative structure–property relationship (QSPR) model for estimation of the normal boiling point of liquid amines is developed. QSPR study based multiple linear regression was applied to predict the boiling points of primary, secondary and tertiary amines. The geometry of all amines was optimized by the semi-empirical method AM1 and used to calculate different t...
متن کاملIn-silico prediction of Cellular Responses to Polymeric Biomaterials from Their Molecular Descriptors
In this work quantitative structure activity relationship (QSAR) methodology was applied for modeling and prediction of cellular response to polymers that have been designed for tissue engineering. After calculation and screening of molecular descriptors, linear and nonlinear models were developed by using multiple linear regressions (MLR) and artificial neural network (ANN) methods. The root m...
متن کاملEquilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation
Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation — Using molecular simulation techniques such as Monte-Carlo (MC) and molecular dynamics (MD), we present several simulation results of thermodynamic and transport properties for primary, secondary and tertiary amines. These calculations are based on a recently proposed force field for amines t...
متن کاملthe underlying structure of language proficiency and the proficiency level
هدف از انجام این تخقیق بررسی رابطه احتمالی بین سطح مهارت زبان خارجی (foreign language proficiency) و ساختار مهارت زبان خارجی بود. تعداد 314 زبان آموز مونث و مذکر که عمدتا دانشجویان رشته های زبان انگلیسی در سطوح کارشناسی و کارشناسی ارشد بودند در این تحقیق شرکت کردند. از لحاظ سطح مهارت زبان خارجی شرکت کنندگان بسیار با هم متفاوت بودند، (75 نفر سطح پیشرفته، 113 نفر سطح متوسط، 126 سطح مقدماتی). کلا ...
15 صفحه اولNormal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship
We recently reported a successful correlation of the normal boiling points of 298 organic compounds containing O, N, Cl, and Br with two molecular descriptors.1 In the present study the applicability of these two descriptors for the prediction of boiling points for various other classes of organic compounds was investigated further by employing a diverse data set of 612 organic compounds contai...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Computational Methods in Science and Technology
سال: 2015
ISSN: 1505-0602,2353-9453
DOI: 10.12921/cmst.2015.21.04.004