General Equation to Express Changes in the Physicochemical Properties of Organic Homologues
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ABSTRACT:
SUBMITTER: Cao C
PROVIDER: S-EPMC9352247 | biostudies-literature | 2022 Jul
REPOSITORIES: biostudies-literature
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Project description:Changes in various physicochemical properties (P(n)) of aliphatic amines (including primary, secondary, and tertiary amines) can be roughly divided into nonlinear (P(n)) and linear (PLC(n)) changes. In our previous paper, nonlinear and linear change properties of noncyclic alkanes all were correlated with four parameters, n, SCNE, ΔAOEI, and ΔAIMPI, indicating number of carbon atoms, sum of carbon number effects, average odd-even index difference, and average inner molecular polarizability index difference, respectively. To date, there has been no general equation to express changes in the properties of substituted alkanes. This work, based on the molecular structure characteristics of aliphatic amine molecules, proposes a general equation to express nonlinear changes in their physicochemical properties, named as the "NPAA equation" (eq 12), ln(P(n)) = a + b(n) + c(SCNE) + d(ΔAOEI) + e(PEI) + f(APEI) + g(GN), and proposes a general equation to express linear changes in the physicochemical properties of them, named as the "LPAA equation" (eq 13), PLC(n) = a + b(n) + c(SCNE) + d(ΔAOEI) + e(PEI) + f(APEI) + g(GN). In NPAA and LPAA equations, a, b, c, d, e, f, and g are coefficients, and PEI, APEI, and GN represent the polarizability effect index, average polarizability effect index, and N atomic influence factor, respectively. The results show that nonlinear and linear change properties of aliphatic amines all can be correlated with six parameters, n, SCNE, ΔAOEI, PEI, APEI, and GN. NPAA and LPAA equations have the advantages of uniform expression, high estimation accuracy, and usage of fewer parameters. Further, by employing the above six parameters, a quantitative correlation equation can be established between any two properties of aliphatic amines. Using the obtained equations as model equations, the property data of aliphatic amines were predicted, involving 107 normal boiling points, 10 refractive indexes, 11 liquid densities, 54 critical temperatures, 54 critical pressures, 62 liquid thermal conductivities, 59 surface tensions, 56 heat capacities, 55 critical volumes, 54 gas enthalpies of formation, and 57 gas Gibbs energies of formation, a total of 579 values, which have not been experimentally determined yet. This work not only provides a simple and convenient method for estimating or predicting the properties of aliphatic amines but can also provide new perspectives for quantitative structure-property relationships of substituted alkanes.
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Project description:Changes in various physicochemical properties (P (n)) of noncyclic alkanes can be roughly classified as linear and nonlinear changes. In our previous study, the NPOH equation was proposed to express nonlinear changes in the properties of organic homologues. Until now, there has been no general equation to express nonlinear changes in the properties of noncyclic alkanes involving linear and branched alkane isomers. This work, on the basis of NPOH equation, proposes a general equation to express nonlinear changes in the physicochemical properties of noncyclic alkanes, including a total of 12 properties, boiling point, critical temperature, critical pressure, acentric factor, heat capacity, liquid viscosity, and flash point, named as the "NPNA equation", as follows: ln(P (n)) = a + b(n - 1) + c(S CNE) + d (ΔAOEI) + f(ΔAIMPI), where a, b, c, and f are coefficients, and P (n) represents the property of the alkane with n carbon atom number. n, S CNE, ΔAOEI, and ΔAIMPI are number of carbon atoms, sum of carbon number effects, average odd-even index difference, and average inner molecular polarizability index difference, respectively. The obtained results show that various nonlinear changes in the properties of noncyclic alkanes can be expressed by the NPNA equation. Nonlinear and linear change properties of noncyclic alkanes can be correlated with four parameters, n, S CNE, ΔAOEI, and ΔAIMPI. The NPNA equation has the advantages of uniform expression, usage of fewer parameters, and high estimation accuracy. Furthermore, using the above four parameters, a quantitative correlation equation can be established between any two properties of noncyclic alkanes. Employing the obtained equations as model equations, the property data of noncyclic alkanes, involving 142 critical temperatures, 142 critical pressures, 115 acentric factors, 116 flash points, 174 heat capacities, 142 critical volumes, and 155 gas enthalpies of formation, a total of 986 values, were predicted, which have not be experimentally measured. NPNA equation not only can provide a simple and convenient estimation or prediction method for the properties of noncyclic alkanes but also can provide new perspectives for studying quantitative structure-property relationships of branched organic compounds.
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Project description:Diffuse pollution is recognised as a major challenge in achieving EU Water Framework Directive compliance, with urban runoff being a key pathway connecting various sources to receiving waters. Gully pots, as one of the ubiquitous urban drainage infrastructures, are placed at the inlets of piped drainage pipe network and actively drain runoff from urban catchment with suspended solids proportionally retained. The physiochemical properties of these retained solids reflect the activities within the catchment during the accumulation period. In this work, seven gully pots in two catchment types (highway and housing) in Luleå, Sweden were fully emptied and sediments analysed for total mass, particle size distribution and selected metal concentrations by six size fractions. The results of this sampling campaign are compared with the results of a 2005 study of the same gully pots to identify changes in the physicochemical properties of sediments over time and examine whether changes identified can be linked to changes in wider catchment management practices. The results highlight the potential impacts of winter road maintenance operations (e.g. up to a 15-fold higher solids loading rate in road catchment gully pots), reaching a normalised solids accumulation rate of 0.176-0.819 kg m2 year-1. An increase in tyre and road wear associated with winter road maintenance operations is also understood to contribute to the temporal increase of several metals including Cu, Zn, Co, Cr and V in the < 63-µm solids fraction in the road catchment gully pots. The concentrations of As and Pb decrease in all size fractions in both catchments, with the implementation of unleaded fuels (for Pb in housing catchment only), End-of-Life Vehicle Directive (Directive 2000/53/EC) (for Pb in both catchments), and strengthened industrial emission reduction measures suggested as possible drivers. The high contamination load for Zn, Cu, Cd and Pb in < 63-µm sediments from low-traffic housing catchment also emphasised the necessity of tracing and restricting non-traffic-related metal sources. Further seasonal monitoring of gully pot sediments is recommended to fully follow up the development of metals loading in both catchments.
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Project description:This study investigated the physicochemical properties and volatile components of duck blood powder to determine its quality characteristics based on drying methods. The drying methods of duck blood samples used were freeze drying (FD), hot air drying (HD), spray drying (SD), and vacuum drying (VD). Duck blood powder treated with HD presented the lowest lightness and the highest carbonyl content. The VD-treated powder exhibited the highest water activity and redness. The composition of volatile compounds in duck blood varied based on the drying method, with VD presenting the highest total relative concentration but the least number of identified compounds. The most abundant compound was d-limonene, which was found in all the samples, followed by hexanal in VD and SD, p-xylene in FD, and trimethylamine in HD. Principal component analysis and heatmap analysis demonstrated that duck blood samples processed using different drying methods exhibited distinct volatile compound profiles, with HD, FD, SD, and VD samples associated with specific chemical groups. Multiple factor analysis revealed distinct correlations between drying methods and the physicochemical properties of duck blood, with VD samples showing higher water activity, aldehydes, and ketones, whereas HD samples exhibited increased carbonyl content and acids, highlighting the influence of heat on protein oxidation. VD method, therefore, presents excellent characteristics in terms of time and quality during the powdering process to increase the industrial utilization of duck blood. These findings provide valuable insights for the food industry, enabling the selection of appropriate drying methods that preserve the desired qualities of duck blood, thereby enhancing its commercial viability and potential application in a variety of food products.
| S-EPMC11667683 | biostudies-literature
Project description:Leaf stacking fermentation involves enzymatic actions of many microorganisms and is an efficient and environmentally benign process for degrading macromolecular organic compounds. We investigated the dynamics of metabolite profiles, bacterial and fungal communities and their interactions during fermentation using cigar leaves from three geographic regions. The results showed that the contents of total sugar, reducing sugar, starch, cellulose, lignin, pectin, polyphenol and protein in cigar tobacco leaves was significantly decreased during fermentation. Notably, the furfural, neophytadiene, pyridine, benzyl alcohol, geranylacetone, 3-hydroxy-2-butanone, N-hexanal, 3-Methyl-1-butanol and 2,3-pentanedione were important features volatile aroma compounds during fermentation. The α-diversity of fungi and bacteria initially increased and then decreased during fermentation. An analysis of variance showed that microbial diversity was influenced by fermentation stages and growing locations, in which the all stages had greater impacts on α- and β-diversity than all regions. Microbiome profiling had identified several core bacteria including Sphingomonas, Bacillus, Staphylococcus, Pseudomonas, Ralstonia, Massilia and Fibrobacter. Fungal biomarkers included Aspergillus, Penicillium, Fusarium, Cladosporium and Trichomonascus. Interestingly, the molecular ecological networks showed that the core taxa had significant correlations with metabolic enzymes and physicochemical properties; bacteria and fungi jointly participated in the carbohydrate and nitrogen compound degrading and volatile aroma compound chemosynthesis processes during fermentation. These studies provide insights into the coupling of material conversion and microbial community succession during leaf fermentation.
| S-EPMC10665287 | biostudies-literature
Project description:It has been recently demonstrated that soil organic carbon (SOC) mineralization is supported by intracellular respiration of heterotrophic microorganisms and by non-cellular oxidative processes. However, little is known about the prevalence and drivers of non-cellular SOC mineralization among soils. In this study, untreated and gamma-irradiated soils sampled along a latitudinal gradient and exhibiting contrasted physicochemical properties were incubated in order to quantify potential non-cellular SOC mineralization and to identify its sensibility to soil properties. In sterilized and unsterilized soils, CO2 emission mirrored O2 consumption signifying the presence of several coupled redox reactions transferring electrons from organic C to intermediate acceptors and to O2. This supports the idea that non-cellular mineralization results from extracellular oxidative metabolisms catalyzed by soil enzymes and/or abiotic catalysts. Our findings also show that non-cellular SOC mineralization is ubiquitous and contributes to 24 % of soil respiration on average. Cellular and non-cellular SOC mineralization are positively linked but the contribution of non-cellular processes to soil CO2 emissions increases with dissolved organic carbon concentration.
| S-EPMC6420085 | biostudies-literature
Project description:Application of organic nanotubes (ONTs) into drug nanocarriers ultimately requires validation in live animals. For improving the dispersibility in biological media and in vivo distribution, the outer surface of an ONT was functionalized with polyethylene glycol (PEG) via the coassembly of an ONT-forming lipid with 5-20 mol% of a PEG-tethered lipid analogue (PEG-lipid). Firstly, the effect of PEGylation on the psysicochemical properties of ONTs, such as morphology and dispersibility, was investigated. PEGylation of ONTs slightly reduced the average length and effectively prevented the aggregation in phosphate-buffered saline (PBS). The PEGylated ONTs even showed high thermal stability in aqueous dispersion at least up to 95°C. Secondly, differential scanning calorimetry and powder X-ray diffraction indicated that ~10 mol% of PEG-lipid was completely incorporated into the ONTs, while 20 mol% of PEG-lipid encountered a partial phase separation during coassembly. In the heating differential scanning calorimetry runs, the resultant PEGylated ONTs with 5 mol% PEG-lipid showed no sign of phase separation up to 180°C under lyophilized condition, while those with 10 mol% and 20 mol% PEG-lipid showed some phase separation of the PEG-lipid above 120°C. Finally, PEGylation significantly affected the tissue distribution and prolonged the persistence time in the blood in mice. Non-PEGylated ONTs was quickly cleared from the circulation after intravenous infusion and preferentially accumulated in the lung, while PEGylated ONTs was mainly trapped in the liver and could circulate in the blood up to 24 hours. This study provided valuable information of physicochemical properties and the in vivo distribution behavior of PEGylated ONTs for their potential application into drug nanocarriers.
| S-EPMC4270402 | biostudies-literature
Project description:Lack of acidity is the main reason for the spoilage of cherry wine, and for insufficient aroma and mouthfeel. In this study, the initial acidity of cherry purees was adjusted to 3.50, 4.15, 4.80 and 5.45 g/kg by using malic acid, lactic acid and a mixture of the two before fermentation. And the effects of different organic acid additions on the physicochemical profiles and sensory properties of cherry wines were investigated. Our findings suggest that organic acid addition can inhibit the formation of volatile acid and enhance ethanol production, while having a negative effect on their polyphenol contents. These additions can be utilized as carbon sources during cherry wine fermentation and affect its metabolism. Among them, the application of malic acid with lactic acid was shown to have more metabolically active effects on non-volatile compounds, and enhanced the total volatile organic compounds by 14.04%-66.92%. MC-4.80 and MLC-4.80 had the highest total VOC content and odor score in the sensory evaluation. However, the addition of large amounts of acids reduced the acidity score and overall acceptability of cherry wine. In conclusion, adjusting the initial acid content to 4.15 g/kg before fermentation significantly improved the quality of cherry wines, and the combination of malic acid and lactic acid was more effective for cherry winemaking. This finding evidenced that organic acid addition could be an effective strategy for improving the quality of cherry wines.
| S-EPMC11640468 | biostudies-literature
Project description:This work aimed to characterize and compare the physicochemical, ascorbic acid, phenolic, and flavonoid compounds, as well as the antioxidant properties, pollen spectra, and sugar profiles of twenty-three organic honeys produced in the Middle Atlas of Morocco. As results, the pollen analysis showed 22 taxa and revealed the dominance of Ziziphus lotus pollens for all monofloral honeys. The moisture content ranged from 15.9 to 19.0%, pH values werebetween 3.9 and 4.8, electrical conductivity varied from 100 to 581 µs/cm, ash content varied from 0.1 to 2.4%, and the invertase activity ranged from 3.5 to 36 U/kg. Moreover, hydroxymethylfurfural(HMF) varied from 1.2 to 13.5 mg/kg, which confirmed the freshness of our honey samples. For the sugar profiles, there were no significant differences between the examined groups of honeys (p > 0.05) for both fructose and glucose. Additionally, our study showed good antioxidant properties (total antioxidant activity ranged from 34.18 to 131.20 mg AAE/g; DPPH IC50 values ranged from 8.14 to 45.20 mg/mL; ABTS IC50 values ranged from 8.19 to 32.76 mg/mL) and high amounts of phenolic compounds ranging between 20.92 ± 0.03 and 155.89 ± 0.03 mg GAE/100 g, respectively; flavonoid compounds ranged from 5.52 to 20.69 mg QE/100 g, and ascorbic acid ranged from 8.01 to 23.26 mg/100 g. Overall, the proximate composition and the general characterization of organic monofloral and polyfloral honeys as sustainable and health-promising functional products may increase their commercial values, promote their marketability, and might have a significant impact on the basic circular/sustainable economy as a solid lever for solidarity economic development, especially in the rural/poor Moroccan communities. The investigated features may allow and support the incorporation of Moroccan organic honeys and their biovaluable ingredients in the nutraceutical and food industries for multiple purposes.
| S-EPMC9658496 | biostudies-literature
Project description:BackgroundOrganic soilless production in containers requires substrates with appropriate physicochemical and biological properties to ensure that production is sustainable and profitable for several production cycles. The main objective of this study was to comprehensively evaluate these properties in three different mixtures of organic substrates (vermicompost [V] and coconut fibers [CF] in ratios 20V80CF, 40V60CF, 60V40CF) for four horticultural crop production cycles (PCs) using vermicompost tea (VT) as the main source of nutrients.ResultsReadily available water (25%) in the control treatment (20V80CF) was below the recommended limit, and dry bulk density (>450 g/L) surpassed the recommended limit in the 60V40CF treatment (p < 0.05). In terms of chemical properties, cations and anions in the saturated media extract decreased significantly to values below established optimal conditions. Furthermore, the substrates presented high enzymatic activity in successive production cycles (p < 0.05), including dehydrogenase (350-400 μg TFF g-1), acid phosphatase (4,700 μg p-nitrophenol g-1 soil hr-1), and β-glucosidase (1,200 μg p-nitrophenol g-1 soil hr-1) activity during transformation from organic matter to inorganic compounds.ConclusionThe 40V60CF treatment presents adequate physicochemical and biological characteristics for reuse for more than four growing cycles when organic supplements are administered.
| S-EPMC6261231 | biostudies-literature