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Machine learning-based solubility prediction and methodology evaluation of active pharmaceutical ingredients

Frontiers of Chemical Science and Engineering 2022, Volume 16, Issue 4, Pages 523-535 doi: 10.1007/s11705-021-2083-5

Abstract: Solubility has been widely regarded as a fundamental property of small molecule drugs and drug candidatesSolubility prediction, as an alternative to experiments which can reduce waste and improve crystallizationHerein we used seven descriptors based on understanding dissolution behavior to establish two solubilityThe solubility data of 120 active pharmaceutical ingredients (APIs) in ethanol were considered in theFurthermore, a comparison with traditional prediction methods including the modified solubility equation

Keywords： solubility prediction machine learning artificial neural network random decision forests

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Predictive calculations of gas solubility and permeability in glassy polymeric membranes: An overview

Matteo Minelli, Maria Grazia De Angelis, Giulio C. Sarti

Frontiers of Chemical Science and Engineering 2017, Volume 11, Issue 3, Pages 405-413 doi: 10.1007/s11705-017-1615-5

Abstract: The solubility of pure and mixed gases, diffusivity and permeability of single gases in polymer glassesFor gas and vapor solubility, the comparison with direct experimental data for mixed gases points outalso the ability to account for the significant variations that solubility-selectivity experiences upon

Keywords： solubility permeability glassy polymers NELF model diffusion

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The solubility of cefquinome sulfate in pure and mixed solvents

Rongbao Qi,Jingkang Wang,Junxiao Ye,Hongxun Hao,Ying Bao

Frontiers of Chemical Science and Engineering 2016, Volume 10, Issue 2, Pages 245-254 doi: 10.1007/s11705-016-1569-z

Abstract: The pure-solvent solubility data was correlated to the modified Apelblat and Van’t Hoff equations whereas

Keywords： cefquinome sulfate solubility thermodynamic properties

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Solubility and diffusivity of CO

Guilan Chen, Xingfu Song, Shuying Sun, Yanxia Xu, Jianguo Yu

Frontiers of Chemical Science and Engineering 2016, Volume 10, Issue 4, Pages 480-489 doi: 10.1007/s11705-016-1603-1

Abstract: In this study, the solubility and diffusivity of CO in -butanol+ N235 system were measured and reportedThe absorption of CO in the system is a physical absorption behavior and the solubility of CO decreases

Keywords： carbon dioxide N235 solubility diffusivity coupled process

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Purification of artemisinin from quercetin by anti-solvent crystallization

Chandrakant R. MALWADE, Haiyan QU, Ben-Guang RONG, Lars P. CHRISTENSEN

Frontiers of Chemical Science and Engineering 2013, Volume 7, Issue 1, Pages 72-78 doi: 10.1007/s11705-013-1305-x

Abstract: The fundamental process data such as solubility of artemisinin in pure organic solvents and their binaryThe solubility of quercetin was measured only in pure organic solvents at room temperature.Two different concentrations of impurity, i.e., 10% and 50% of its solubility, in the respective organicHowever, the purity of artemisinin crystals were reduced when quercetin concentration was 50% of its solubility

Keywords： anti-solvent crystallization artemisinin quercetin solubility Artemisia annua

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Calculation on phase diagrams of polyetherimide/

Ming TAN,Gaohong HE,Yan DAI,Rujie WANG,Wenhua SHI

Frontiers of Chemical Science and Engineering 2014, Volume 8, Issue 3, Pages 312-319 doi: 10.1007/s11705-014-1434-x

Abstract: polyetherimide (PEI)/ , -dimethylacetamide (DMAc) with H O and BuOH as non-solvent were simulated using solubility

Keywords： phase diagram solubility parameter interaction parameter ultrafiltration Flory-Huggins theory

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Simulation studies on metastable phase equilibria in the aqueous ternary systems (NaCl-MgCl

Tianlong DENG, Baojun ZHANG, Dongchan LI, Yafei GUO

Frontiers of Chemical Science and Engineering 2009, Volume 3, Issue 2, Pages 172-175 doi: 10.1007/s11705-009-0048-1

Abstract: The solubilities and densities of the aqueous metastable ternary systems (NaCl-MgCl -H O) and (KCl-MgCl -H O) at 308.15 K were determined by the isothermal evaporation method. On the basis of the experimental results, the phase diagrams for those systems were plotted. It was found that the former system belongs to the hydrate-I type with one invariant point of (NaCl+ MgCl ?6H O), two univariant curves, and two crystallization regions corresponding to halite (NaCl) and bischofite (MgCl ·6H O); and the latter system belongs to the type of incongruent-double salts with two invariant points of (KCl+ KCl·MgCl ·6H O) and (MgCl ·6H O+ KCl·MgCl ·6H O), three univariant curves, and three crystallization regions corresponding to potassium chloride (KCl), carnallite (KCl·MgCl ·6H O) and bischofite (MgCl ·6H O). No solid solutions were found in both systems.

Keywords： green chemistry solar pond technique simulation metastable phase equilibrium solubility

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Solubility of CO in solid-state PET measured by pressure-decay method

CHEN Miaocan, ZHAO Ling, LIU Tao, WU Jiangwei, YUAN Weikang

Frontiers of Chemical Science and Engineering 2008, Volume 2, Issue 2, Pages 214-219 doi: 10.1007/s11705-008-0040-1

Abstract: The solubility of CO in solid-state PET was measured using a pressure-decay method.In order to calculate the solubility of CO in the amorphous region of PET, the crystallinity of solidThe solubility increases with increasing pressure and it follows a linear relationship and obeys HenryAt higher pressure, the solubility decreases with an increase in temperature.The solubility of CO in the amorphous region of PET at 373.15 K, 398.15 K and 423.15 K was correlated

Keywords： Sanchez-Lacombe equation solid-state PET different relationship calorimetry

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Potassium carbonate-based ternary transition temperature mixture (deep eutectic analogues) for CO absorption: Characterizations and DFT analysis

Frontiers of Environmental Science & Engineering 2022, Volume 16, Issue 7, doi: 10.1007/s11783-021-1500-9

Abstract:

•Addition of hindered amine increased thermal stability and viscosity of TTTM.

Keywords： stability analysis Viscosity and correlation study Eyring’s absolute rate theory CO₂ solubility

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Polymeric ionic liquid—assisted polymerization for soluble polyaniline nanofibers

Jie Liu, Jiahao Shen, Jingjing Wang, Yuan Liang, Routeng Wu, Wenwen Zhang, Delin Shi, Saixiang Shi, Yanping Wang, Yimin Wang, Yumin Xia

Frontiers of Chemical Science and Engineering 2021, Volume 15, Issue 1, Pages 118-126 doi: 10.1007/s11705-020-1916-y

Abstract: To enhance the solubility of polyanilines (PANI), polymeric ionic liquid (PIL) was introduced into theCompared with the pure PANI, the PANIs doped by PILs showed remarkable solubility and their chemical

Keywords： polyaniline polymeric ionic liquid doping solubility