90 research outputs found
Modification of Sako-Wu-Prausnitz equation of state for fluid phase equilibria in polyethylene-ethylene systems at high pressures
Full text linkCorresponding States Method for Estimation of Upper Flammability Limit Temperature of Chemical Compounds
No full textPrediction of Triple-Point Temperature of Pure Components Using their Chemical Structures
No full textNew Neural Network Group Contribution Model for Estimation of Lower Flammability Limit Temperature of Pure Compounds
No full textA group contribution method for estimation of glass-transition temperature of 1,3-dialkylimidazolium ionic liquids
No full textComputation of Upper Flash Point of Chemical Compounds Using a Chemical Structure-Based Model
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A quantitative structure–property relationship for determination of enthalpy of fusion of pure compounds
No full textGroup Contribution-Based Method for Determination of Solubility Parameter of Nonelectrolyte Organic Compounds
No full textComment on "Group Contribution-Based Method for Determination of Solubility Parameter of Nonelectrolyte Organic Compounds" and "Solubility Parameters of Nonelectrolyte Organic Compounds: Determination Using Quantitative Structure-Property Relationship Strategy" Sierra Rayne, Industrial & Engineering Chemistry Research 2013 52 (10), 3947-3948; DOI: 10.1021/ie400117h Reply to "Comment on 'Group Contribution-Based Method for Determination of Solubility Parameter of Nonelectrolyte Organic Compounds' and 'Solubility Parameters of Nonelectrolyte Organic Compounds: Determination Using Quantitative Structure-Property Relationship Strategy"' Farhad Gharagheizi, Ali Eslamimanesh, Amir H. Mohammadi, and Dominique Richon, Industrial & Engineering Chemistry Research 2013 52 (10), 3949-3949; DOI: 10.1021/ie400202tInternational audienceThe determination of the solubility parameter of organic compounds has been of much significance in the chemical industry. In this study, we propose a predictive method based on the combination of the Group Contribution strategy with the Artificial Neural Network to calculate/estimate the solubility parameter values of about 1620 nonelectrolyte organic compounds at 298.15 K and atmospheric pressure. The chemical functional groups are obtained for various compounds categorized in 81 different chemical families. The final results indicate the following statistical parameters of the presented method: average relative deviation (ARD %) of the determined properties from existing experimental values of 1.5% and a squared correlation coefficient of 0.985. It is finally inferred that the developed model is more accurate and predictive than our previously proposed models based on the Quantitative Structure Property Relationship algorithm, which yielded 4.6, 3.4, and 3.1 ARD % from experimental values
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