JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2025
·
IF 2.1
Bin Ou,Xiaofang Li,Lemei Huang,Yujiang Ke,Chaohui Che,Xiaobing Liu,Yajun Li,Kui Wu
The solubility of 2-chlorocinnamic acid in 16 pure organic solvents, including alcohols, esters, ketones, toluene, and acetonitrile, was determined by the gravimetric method at 272.15–321.55 K under 101.3 kPa. Results showed that solubility of 2-chlorocinnamic acid increased with temperature in all solvents. To correlate the experimental data, five thermodynamic models, i.e., the modified Apelblat, Buchowski–Ksiazaczak λh, NRTL, Wilson, and Yaws equations, were employed. Model accuracy was evaluated using average relative deviation (ARD) and root-mean-square deviation (RMSD), and all models provided satisfactory correlations. In addition, electrostatic potential energy surface analysis was carried out to preliminarily assess possible solute–solvent interactions, while density functional theory (DFT) calculations were used to further examine molecular interactions during dissolution. The Kamlet–Abboud–Taft linear solvation energy relationship (KAT-LSER) model was applied to analyze solvent effects. Thermodynamic functions, including enthalpy, entropy, and Gibbs free energy of mixing, were calculated using the Wilson model. The results revealed that the dissolution of 2-chlorocinnamic acid in the studied solvents is an endothermic, entropy-driven, and spontaneous process, indicating favorable solute–solvent interactions and enhanced solubility at higher temperatures.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2026
·
IF 2.4
Ke Yujiang,Huang Lemei,Che Chaohui,Chen Yihui,Zhan Junyong,Wu Kui
The solubility of 8-Hydroxyquinoline (8-HQ) was investigated
in
16 pure solvents, including eight alcohols (methanol, ethanol, n -propanol, isopropanol, n -butanol, isobutanol, n -pentanol, isopentanol), four ketones (2-butanone, 2-pentanone,
cyclopentanone, cyclohexanone), three esters (ethyl formate, methyl
acetate, ethyl acetate) and acetonitrile. The stability of the crystalline
form during dissolution was confirmed by X-ray powder diffraction
(XRPD), and the melting properties were characterized via differential
scanning calorimetry (DSC). Five thermodynamic models, namely the
modified Apelblat equation, the λ h model, the
nonrandom two-liquid (NRTL) model, the Wilson model, and the Yaws
model, were employed to correlate the experimental solubility data.
The fitting performance of each model was assessed using the coefficient
of determination ( R 2 ), relative average
deviation (RAD), and root-mean-square deviation (RMSD). The results
demonstrate that the molar solubility of 8-HQ increases monotonically
with temperature, and all five models provide satisfactory correlation
of the experimental data. Furthermore, mixing thermodynamic properties
(Gibbs free energy, enthalpy, and entropy) calculated from Wilson
model parameters reveal that mixing between 8-HQ and every solvent
is spontaneous and entropy-driven. This work provides a comprehensive
solubility database for 8-HQ, offering essential thermodynamic evidence
and model support for the design of high-yield crystallization processes.
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Food Chemistry-X
·
2026
·
IF 9.2
Congyan Meng,Jie Wu,Chunrong Yan,Jianqiang Wei,Yuanxing Zhang,Tianjun Yuan,Ying Hou
This study investigated the effects of microwave thermal processing treatment (MD) and hot-air thermal processing treatment (HAD) on the volatile flavor compounds of coffee peel, using sun-dried (SG) samples as the control. GC–IMS and HS-SPME–GC–MS were combined with multivariate analyses (PCA and PLS-DA) and ROAV evaluation. A total of 62 and 56 volatile organic compounds (VOCs) were tentatively identified by GC–IMS and GC–MS, respectively, with ketones, aldehydes, alcohols, and esters representing the predominant classes. The two analytical methods exhibited complementary detection capabilities. PCA and PLS-DA clearly differentiated the three thermal drying treatments. Aroma-related compounds (VIP > 1 and ROAV ≥ 1) included 2-furanmethanethiol, 3-methylbutanal, (E)-2-decenal, ethyl heptanoate, hexanal, benzyl alcohol, linalool and β-ionone. Based on the nine core coffee flavor categories, SG exhibited a complex aroma profile characterized by herbal/vegetable, fruity, and nutty/cocoa notes; HAD was distinguished by highly pronounced floral notes; whereas MD presented both floral and roasted characteristics. The integrated analytical strategy effectively discriminated among different thermal processing treatments and identified putative aroma markers, which require further validation through olfactometry or sensory evaluation. This study provides a scientific basis for elucidating the flavor profile of coffee peel and supports the further development of coffee cascara tea products.
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CHINESE JOURNAL OF CHEMICAL ENGINEERING
·
2026
·
IF 3.5
Kui Wu,Yujiang Ke,Lemei Huang,Chaohui Che
The molar solubility of p -Nitrobenzeneacetonitrile (PNBC) in 16 pure organic solvents was determined gravimetrically over the temperature range of 272.15 to 323.65 K at 101.3 kPa. Five thermodynamic models, namely the modified Apelblat, λh , NRTL, Wilson and Yaws models, were applied to correlate the solubility data, with the Yaws and modified Apelblat models showing the highest fitting accuracy. Molecular electrostatic potential surface (MEPS) analysis identified nitro oxygen and cyano nitrogen as the main hydrogen-bond acceptor sites of PNBC. Density functional theory (DFT) calculations further elucidated solute-solvent interaction energies and the underlying intermolecular interaction mechanisms. KAT-LSER model analysis revealed that solvent dipole/polarizability ( π *) promotes PNBC solubility, while hydrogen-bonding acidity ( α ) and basicity ( β ) exert inhibitory effects. Mixing thermodynamic properties (Δ mix G , Δ mix H , Δ mix S ) calculated via the Wilson model indicated that the mixing process of PNBC with solvents is spontaneous, entropy-driven, and endothermic. This work establishes a reliable PNBC solubility database, and clarifies its dissolution mechanism from macro to micro scales, offering critical thermodynamic support for the industrial crystallization and purification of PNBC.
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JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
·
2026
·Vol. 74
·期 34
·27218-27234
·
IF 6.7
Lyu Xiaotong,Wang Keen,Zhou Meiyi,Dong Yuchen,Deed Rebecca C.,Lin Liangcai,Wang Guoming,Li Yanke,Ren Changcheng,Zhu Yan,Wei Chunhui,Zhang Cuiying
On
the basis of 12 sesame-flavor Baijiu spanning multiple vintages,
this study systematically revealed aging patterns through chemometrics,
sensory, physicochemical, and molecular docking analyses. Sensory
profiling showed that aging enhanced sesame and aged aromas while
weakening fruity and alcoholic notes. Physically, prolonged aging
increased the particle size, regularized the morphology, and intensified
yellowing. Gas chromatography–olfactometry–mass spectrometry
and omission tests confirmed 21 key aroma contributors to aging traits.
Molecular docking demonstrated their strong binding to olfactory receptors,
with longifolene exhibiting the highest affinity, suggesting that
receptor binding enhances perceived aging characteristics. Crucially,
statistical change-point analysis identified the third year of aging
as the volatile kinetic transition point, while multidimensional sensory,
physical, and chemical cross-validation highlighted 5 years as a key
empirical maturation reference. The subsequent 5–12-year period
constitutes a continuous maturation phase, where sensory complexity
dynamically evolves. These findings elucidate flavor evolution mechanisms,
offering practical guidance for optimizing production planning, minimizing
overaging losses, and authenticating aged sesame-flavor Baijiu.
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JOURNAL OF MOLECULAR LIQUIDS
·
2026
·
IF 5.2
Bin Ou,Xiaofang Li,Lemei Huang,Yujiang Ke,Chaohui Che,Yanyan Huang,Zhijia Wang,Xiaobing Liu,Yajun Li,Kui Wu
The solubility of 3,3′-Diindolylmethane in 14 different solvents (272.45–324.25 K) was determined using the gravimetric method. The results show that its solubility increases with rising temperature across the studied solvent range. At 298.15 K, the solubility of 3,3′-Diindolylmethane in the solvents follows the order: 2-pentanone > ethyl acetate > methyl acetate > ethyl formate > acetonitrile > n-pentanol > n-butanol > n-propanol > ethanol > isopropanol > isopentanol > methanol > isobutanol > toluene. Five thermodynamic models were employed to correlate the experimental data, among which the modified Apelblat model provided the best fit. In addition, electrostatic potential energy surface analysis was conducted to preliminarily evaluate possible solute solvent interactions. Results from density functional theory calculations and the KAT-LSER model indicate that 3,3′-Diindolylmethane primarily acts as a hydrogen-bond donor, and its solubility is synergistically influenced by the hydrogen-bond acceptor ability, polarity, and hydrophobicity of the solvents. Furthermore, the mixing thermodynamic properties of the dissolution process were calculated using a Wilson-based model, revealing that the dissolution of 3,3′-Diindolylmethane in the studied solvents is a spontaneous, endothermic, and entropy-driven process.
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FUEL
·
2023
·
IF 7.4
Junjian Xie,Yuxuan Liang,Bo Yang,Jun Zhang,Jiawei Xie,Ji-Jun Zou,Qiuyu Zhang
Solar-energy-driven synthesis of high-density biofuels can help to achieve the dual carbon goal of the aviation industry sooner. Herein, a novel photo-Conia strategy was developed for synthesis of high-performance asymmetric polycyclic hydrocarbons from biomass-derived various ketones and petroleum-derived norbornene. The photosensitized Conia reaction mechanism is comprehensively revealed by the combination of monochromatic light excitation, triplet quenching, phosphorescence quenching, Stern-Volmer kinetic analysis and DFT calculations. The photoaddition of cyclopentanone and norbornene has a much faster reaction rate than self-cycloaddition of norbornene, and the green solvent water can promote both the norbornene conversion and the selectivity of monoadduct, along with the optimal norbornene conversion of 94.9 % and monoadduct selectivity of 91.6 %. After hydrodeoxygenation, the hydrocarbon derived from cyclohexanone/norbornene mixture endows high density of 0.941 g∙mL −1 (20.6 % higher than conventional aviation kerosene, 0.78 g∙mL −1 ) and volumetric net heat of combustion of 40.11 MJ∙L −1 , which is much higher than that of classic JP-10 (39.41 MJ∙L −1 ). Therefore, this work provides a new and eco-friendly route for synthesis of high-performance hydrocarbons using renewable resources (biomass) and renewable energy (solar energy).
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JOURNAL OF CHROMATOGRAPHY A
·
2022
·
IF 4.601
Ruijuan Duan,Meiling Qi
This work presents the investigation of two new pentiptycene (PP)-functionalized triblock copolymers (PEPE1, PEPE2) for gas chromatographic (GC) analyses with an aim to address the separation problems toward analytes of high resemblance in properties and a wide variety of components in complex samples. Up to date, these two materials are not reported in any fields. The PEPE1 and PEPE2 columns showed close column efficiency (above 4000 plates/m) but differed in polarity, morphology and separation performance. As testified by the challenging Grob test mixture, the PEPE1 column exhibited comprehensively higher separation capability than the PEPE2 column and the commercial reference columns. Also, the PEPE1 column achieved high-resolution performance for both apolar and polar isomers of high resemblance, such as xylenes, phenols and anilines. Moreover, it displayed high inertness towards carboxylic acids and excellent separation repeatability and reproducibility tested by the aniline isomers with the RSD values in the range of 0.01–0.04% for run-to-run, 0.09–0.13% for day-to-day and 1.2–2.0% for column-to-column, respectively. Its application to GC–MS analysis of the essential oil from tea flowers demonstrated its advantageous separation performance towards a wide range of components and proved its feasibility for practical analyses of complex samples.
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Foods
·
2022
·Vol. 11
·期 6
·891
·
IF 5.561
Hao Li,Rui Zheng,Fangfang Zuo,Chengyu Qian,Zhengan Yao,Ruipeng Dong,Di Zhao,Chunbao Li
Proteolysis occurs extensively during postmortem aging, enzymatic tenderization and fermentation of meat products, whereas less is understood regarding how proteolysis affects meat flavor. Myofibrillar proteins (MP) were extracted from beef longissimus dorsi muscle and subsequently treated with three commercial proteases. The effect of proteolysis on the interactions between the treated MP and butyraldehyde, 2-pentanone, octanal and 2-octanone was investigated. The progress of proteolysis increased the degree of hydrolysis (DH) and the surface hydrophobicity but decreased the turbidity and particle size. Fluorescence-quenching analysis results indicated that the enzymatic treatment generally increased the quenching constant (Ksv) between the treated MP and ketones but decreased the Ksvbetween the treated MP and aldehydes, and the papain treatment changed the Ksvvalue to a larger degree than treatment with proteinase K and bromelain. The adsorption assay showed that the proteinase K treatment largely increased the adsorption capacity of the MP to octanal (by 15.8–19.3%), whereas the bromelain treatment significantly reduced the adsorption capacity of the treated MP to butyraldehyde (by 6.0–7.9%) and 2-pentanone (by 9.7–11.9%). A correlation analysis demonstrated a strong positive correlation (0.859,p< 0.05) between the DH of the MP and the adsorption ability of the treated MP to octanal. This study highlighted the significant but complex influence of proteolysis on MP binding capacity to flavor compounds.Keywords:enzymatic hydrolysis;myofibrillar proteins;flavor compounds
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FOOD RESEARCH INTERNATIONAL
·
2022
·
IF 7.425
Haitang Wang,Hongwei Zhang,Qian Liu,Xiufang Xia,Qian Chen,Baohua Kong
Myofibrillar proteins (MPs) are the major components of meat and meat products, which can affect the flavour perception by interacting with volatile compounds. Therefore, the interaction between ketones (2-pentanone, 2-hexanone, and 2-heptanone) and porcine MPs was investigated in this work. The results showed that the binding ability of ketones to MPs was significantly enhanced with increasing protein concentration ( p < 0.05); moreover, larger ketone carbon chains resulted in a stronger binding between MPs and ketones ( p < 0.05). The MP–ketone interaction occurred through irreversible covalent binding and reversibly physicochemical binding, in which hydrophobic interactions may play a more predominant role. Furthermore, static and dynamic quenching occurred during the binding between MPs and ketones, leading to changes in the secondary structure and microenvironment of MPs. Finally, the results of molecular docking further confirmed that the hydrophobic interaction was the main driving force in the myosin–ketones systems. This work improves our understanding of the interaction mechanism between ketones and MPs at the molecular level.
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JOURNAL OF MOLECULAR LIQUIDS
·
2022
·
IF 6.633
Longjie Huang,Xiaofang Li,Runlin Han,Yajun Li,Lingfeng Xu,Zhaoyun Zeng,Kui Wu
The solubility of thioacetamide in fifteen pure solvents (methanol, ethanol, n -propanol, isopropanol, n -butanol, isobutanol, n -pentanol, isopentanol, ethyl acetate, 2-butanone, 2-pentanone, acetone, acetonitrile, ethyl formate and methyl acetate) was determined by a gravimetric method from 272.85 K to 323.95 K under ambient pressure. Four thermodynamic models, including the modified Apelblat equation, Buchowski-Ksiazaczak λh equation, non-random two-liquid (NRTL) model and the Wilson model were used to correlate the solubility data. And the NRTL model provides the best data fitting results among the four models. To elucidate the dissolution behavior of thioacetamide, the KAT-LSER model was introduced to analyze the solvent effect. The results revealed that hydrogen bond basicity and bipolarity/polarizability had a similar and significant favorable effect to the dissolution of thioacetamide. The mixing thermodynamic properties such as enthalpy, entropy and Gibbs free energy were calculated and the results indicated that the dissolution process of thioacetamide was spontaneous and favorable.
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JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2021
·
IF 2.694
Kui Wu,Youliang Guan,Zujin Yang,Hongbing Ji
The solid–liquid equilibrium of isophthalonitrile (IPN) in 16 solvents (methanol, ethanol, n-propanol, isopropanol, acetone, ethyl acetate, acetonitrile, chloroform, cyclohexanone, cyclopentanone, methyl acetate, ethyl formate, 2-pentanone, tetrahydrofuran, toluene, and diethyl ether) was measured by using a static equilibrium method at temperatures T = 273.15–324.75 K under atmospheric pressure. The results demonstrated that the solubility of IPN in these 16 monosolvents increased with increasing temperature. The largest solubility values of IPN were found in cyclopentanone, and the lowest were in isopropanol. The values of solubility in ketones were much larger than those in esters and alcohols. In alcohols, the solubility ranked as methanol > ethanol > n-propanol > isopropanol, and the sequence was identical to that of the solvent polarities. The polarity of the solvent is an important factor influencing the solubility profiles of IPN in alcohols, despite that the conclusion is not supported by other kinds of solvents studied. Moreover, the Apelblat equation, λh equation, Wilson model, and nonrandom two-liquid model were used to correlate the experimental values. The calculated values of four models all provided good fitting results with the experimental data, and the values of root-mean-square deviation and relative average deviation (RAD) were no more than 6.84 × 10–4 and 6.84 × 10–3, respectively. Furthermore, the thermodynamic properties of the mixing process for IPN in selected solvents were calculated, that is, mixing Gibbs energy (ΔmixG), molar enthalpy (ΔmixH), and molar entropy (ΔmixS). The results indicated that the mixing process of IPN was a spontaneous and entropy-driven process. The solid–liquid equilibrium data and solution thermodynamics would be helpful for the synthesis and purification of IPN in the industry.
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