Tag: M.W=100-150

Han, Yunfei published the artcileAn Efficiency of 16.46% and a T₈₀ Lifetime of Over 4000 h for the PM6:Y6 Inverted Organic Solar Cells Enabled by Surface Acid Treatment of the Zinc Oxide Electron Transporting Layer, Application of 2-Phenylethanethiol, the publication is ACS Applied Materials & Interfaces (2021), 13(15), 17869-17881, database is CAplus and MEDLINE.

For the inverted organic solar cells (OSCs), the interface contacts between the ZnO electron transporting layer and the organic active layer play an important role in the device performance and stability. Since the solution-processed ZnO surface always contains some base or zinc salt contaminants, we explored how the surface pH conditions influence the performance and stability of the nonfullerene acceptor (NFA) cells. A tight relationship between the surface pH condition and the device performance and stability was established. Specifically, device performance and stability were improved by treating the ZnO films with acid solutions but worsened after base treatment. The large number of hydroxyl groups on the surface of the solution-processed ZnO films was proved to be the main reason for the surface pH condition-related performance, which caused oxygen-deficient defects and unfavorable vertical phase separation in the blend films, hindered the photogenerated charge transfer and collection, and consequently resulted in low short-circuit c.d. and power conversion efficiency (PCE). The surface -OH groups also boosted the photocatalytic activity and led to fast degradation of the nonfullerene acceptor. Removal of the surface -OH groups can alleviate such problems. Different acid solutions, ZrAcac, 2-phenylethylmercaptan (PET), and glutamic acid (GC), were used to treat the ZnO films, and PET treatment was the most effective treatment for performance improvement. An efficiency of 16.46% was achieved for the PM6:Y6 cells and the long-term stability under continuous illumination conditions was significantly improved with a T₈₀ lifetime of over 4000 h (4410 h), showing the excellent long-term stability of this heterojunction solar cell. Our understanding of the surface pH condition-related device performance and stability would guide the development of a feasible method for solving the interface problems in OSCs. We also provide a practical strategy to modify ZnO with acid solutions for high-performance and stable NFA OSCs.

ACS Applied Materials & Interfaces published new progress about 4410-99-5. 4410-99-5 belongs to alcohols-buliding-blocks, auxiliary class Thiol,Benzene, name is 2-Phenylethanethiol, and the molecular formula is C8H10S, Application of 2-Phenylethanethiol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Gong, Weitao published the artcileβ-Diketone boron difluoride dye-functionalized conjugated microporous polymers for efficient aerobic oxidative photocatalysis, Category: alcohols-buliding-blocks, the publication is Catalysis Science & Technology (2021), 11(11), 3905-3913, database is CAplus.

Incorporation of organic chromophores into conjugated micro/mesoporous polymers (CMPs) provides a promising avenue for developing recyclable heterogeneous photocatalysts by overcoming tedious separation and low reusability of homogeneous organic dye-based photocatalysts. However, the design principle and the underlying structure-property relationship for fabricating and selecting various organic dye-embedded CMPs for efficient photocatalysis have not been well-constructed so far. In this study, we described the rational fabrication of two new CMPs via the one-step Sonogashira coupling using β-diketone boron difluoride dye as the key linker and commonly used building blocks (triphenylamine/triphenylbenzene) as the cores. The resulting boron-dye containing CMPs were efficiently employed as the metal-free photocatalysts in two typical aerobic oxidative organic transformations including coupling of benzylamine and oxidation of aryl boronic acids to corresponding aryl phenols, which have never been explored with other boron-dye-embedded CMPs. They exhibited superior photocatalytic performance compared to their boron-free counterparts due to their wide visible-light absorption, narrow optical bandgaps, and extended π-conjugation due to boron-complexation. The present study establishes β-diketone boron difluoride dyes as efficient building blocks for fabricating new CMP-based photocatalysts.

Catalysis Science & Technology published new progress about 17236-59-8. 17236-59-8 belongs to alcohols-buliding-blocks, auxiliary class Thiophene,Alcohol, name is Thiophen-3-ol, and the molecular formula is C4H4OS, Category: alcohols-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Arslan, Evrim published the artcileA blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach, Computed Properties of 111-87-5, the main research area is Computer-aided drug design; DFT; Octanol/water partition coefficient; SAMPL6; Solvation free energies.

Abstract: In this study quantum mech. methods were used to predict the solvation energies of a series of drug-like mols. both in water and in octanol, in the context of the SAMPL6 n-octanol/water partition coefficient challenge. In pharmaceutical design, n-octanol/water partition coefficient, LogP, describes the drug′s hydrophobicity and membrane permeability, thus, a well-established theor. method that rapidly determines the hydrophobicity of a drug, enables the progress of the drug design. In this study, the solvation free energies were obtained via six different methodologies (B3LYP, M06-2X and ωB97XD functionals with 6-311+G** and 6-31G* basis sets) by taking into account the environment implicitly; the methodol. chosen (B3LYP/6-311+G**) was used later to evaluate ΔGsolv by using explicit water as solvent. We optimized each conformer in different solvents sep., our calculations have shown that the stability of the conformers is highly dependent on the solvent environment. We have compared implicitly and explicitly solvated systems, the interaction of one explicit water with drug-mols. at the proper location leads to the prediction of more accurate LogP values.

Journal of Computer-Aided Molecular Design published new progress about Computer-aided drug design; DFT; Octanol/water partition coefficient; SAMPL6; Solvation free energies. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Computed Properties of 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Nicola, O. published the artcileCyclopentadienylmagnesium alkoxides derived from polyfunctional alcohols, Application of N2-(2-Hydroxyethyl)-N1,N1,N2-trimethyl-1,2-ethylenediamine, the main research area is cyclopentadienylmagnesium alkoxide; magnesium cyclopentadienyl alkoxide; magnesocene alc reaction; polymeric cyclopentadienylmagnesium alkoxide.

Magnesocene (1) reacts with polyfunctional alcs. (2a, N,N-dimethylethanolamine; 2b, 2-ethoxyethanol; 2c, 2-(2-ethoxyethoxy)ethanol; 2d, 2-[[(2-dimethylamino)ethyl]methylamino]ethanol) to yield polymeric cyclopentadienylmagnesium alkoxides [(η-C5H5)MgOR]x (3a-d). Compounds 3a-d dissolve in pyridine to yield solutions containing pyridine adducts of the corresponding monomers. These compounds all appear to contain formally 12-electron, pseudo-6-coordinate magnesium. Compound 1 reacts with 2,4-dimethyl-6-tert-butylphenol to form cyclopentadienyl (2,4-dimethyl-6-tert-butylphenoxy)magnesium, in which the steric bulk of the phenoxide ligand stabilizes the monomeric, 8-electron configuration.

Journal of Organometallic Chemistry published new progress about cyclopentadienylmagnesium alkoxide; magnesium cyclopentadienyl alkoxide; magnesocene alc reaction; polymeric cyclopentadienylmagnesium alkoxide. 2212-32-0 belongs to class alcohols-buliding-blocks, name is N2-(2-Hydroxyethyl)-N1,N1,N2-trimethyl-1,2-ethylenediamine, and the molecular formula is C7H18N2O, Application of N2-(2-Hydroxyethyl)-N1,N1,N2-trimethyl-1,2-ethylenediamine.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Zhou, Qiongyang published the artcileExperimental investigation into the oxidation reactivity, morphology and graphitization of soot particles from diesel/n-octanol mixtures., Name: n-Octanol, the main research area is Diesel exhaust particles; Graphitization; Morphology; Oxidation reactivity; n-Octanol.

Aiming to investigate the impacts of n-octanol addition on the oxidation reactivity, morphology and graphitization of diesel exhaust particles, soot samples were collected from a four-cylinder turbocharged diesel engine fueled with D100 (neat diesel fuel), DO15 (85% diesel and 15% n-octanol, V/V) and DO30 (70% diesel and 30% n-octanol, V/V). All tests were conducted at two engine speeds of 1370 and 2150 r/min under a fixed torque of 125 N·m. The soot properties were characterized by thermogravimetric analyzer (TGA), transmission electron microscopy (TEM) and Raman spectroscopy (RS). The higher volatile organic fraction content, lower soot oxidation temperatures and lower activation energy from TGA results indicated that both the increasing n-octanol concentration and engine speed enhanced the soot oxidation reactivity. Additionally, quantitative analysis of TEM images showed that the soot derived from DO30 had the smallest primary particle diameters and fractal dimension, followed by those of soot produced by DO15 and D100. The RS results demonstrated that the n-octanol addition and higher engine speed led to a larger D1-FWHM (D1-full width at half maximum), AD1/AT (area ratio of D1 band and the total spectral) and AD3/AT (area ratio of D3 band and the total spectral) as well as a smaller La (crystallite width), revealing a lower degree of graphitization. Furthermore, the correlations between characterization parameters of soot properties and reactivity were nonlinear.

Journal of environmental sciences (China) published new progress about Diesel exhaust particles; Graphitization; Morphology; Oxidation reactivity; n-Octanol. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Name: n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Barthel, Cedric published the artcileAn easy-to-use and general nuclear magnetic resonance method for the determination of partition coefficients of drugs and natural products, Formula: C8H18O, the main research area is ERETIC 2; Kow; NMR; log P; partition coefficient; pharmacokinetics; solubilization.

The lipophilicity of a drug is an important parameter for its eventual development by the pharmaceutical industry. It is usually measured by HPLC following partition of the compound between water and 1-octanol. We present here an alternative, simple, sensitive and quant. 1H NMR (NMR) method for the exptl. measurement of partition coefficients of natural compounds and pharmaceutical drugs. It is based on measuring concentrations in the water phase, before and after partitioning and equilibration between water and octanol, using the ERETIC (Electronic Reference To Access In Vivo Concentration) technique. The signal to noise ratio is improved by a Water Suppression by Excitation Sculpting sequence. Quantification is based on an electronic reference signal and does not need addition of a reference compound The log P values of 22 natural metabolites and four pharmaceutical drugs were determined and the exptl. results are in excellent agreement with literature data. The experiments were run on ∼2 mg material. This technique proved to be robust, reproducible and suitable for log P values between -2 and +2.

Magnetic Resonance in Chemistry published new progress about ERETIC 2; Kow; NMR; log P; partition coefficient; pharmacokinetics; solubilization. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Formula: C8H18O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Ciura, Krzesimir published the artcileAffinity of antifungal isoxazolo[3,4-b]pyridine-3(1H)-ones to phospholipids in immobilized artificial membrane (IAM) chromatography, Quality Control of 111-87-5, the main research area is IAM-HPLC; immobilized artificial membrane; isoxazolo[3,4-b]pyridin-3(1H)-one; isoxazolone.

Currently, rapid evaluation of the physicochem. parameters of drug candidates, such as lipophilicity, is in high demand owing to it enabling the approximation of the processes of absorption, distribution, metabolism, and elimination. Although the lipophilicity of drug candidates is determined using the shake flash method (n-octanol/water system) or reversed phase liquid chromatog. (RP-LC), more biosimilar alternatives to classical lipophilicity measurement are currently available. One of the alternatives is immobilized artificial membrane (IAM) chromatog. The present study is a continuation of our research focused on physiochem. characterization of biol. active derivatives of isoxazolo[3,4-b]pyridine-3(1H)-ones. The main goal of this study was to assess the affinity of isoxazolones to phospholipids using IAM chromatog. and compare it with the lipophilicity parameters established by reversed phase chromatog. Quant. structure-retention relationship (QSRR) modeling of IAM retention using differential evolution coupled with partial least squares (DE-PLS) regression was performed. The results indicate that in the studied group of structurally related isoxazolone derivatives, discrepancies occur between the retention under IAM and RP-LC conditions. Although some correlation between these two chromatog. methods can be found, lipophilicity does not fully explain the affinities of the investigated mols. to phospholipids. QSRR anal. also shows common factors that contribute to retention under IAM and RP-LC conditions. In this context, the significant influences of WHIM and GETAWAY descriptors in all the obtained models should be highlighted.

Molecules published new progress about IAM-HPLC; immobilized artificial membrane; isoxazolo[3,4-b]pyridin-3(1H)-one; isoxazolone. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Quality Control of 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Oshizaka, Takeshi published the artcileEffects of Physicochemical Properties of Constituent Ions of Ionic Liquid on Its Permeation through a Silicone Membrane., Product Details of C8H18O, the main research area is ionic liquid; n-octanol/water partition coefficient; permeability coefficient; silicone membrane.

Ionic liquids (ILs), defined as liquid salts composed of anions and cations, have the advantage of allowing constituent ions to be stably absorbed through biological membranes, such as skin. However, limited information is currently available on the effects of the physicochemical properties of constituent ions on the membrane permeation of ILs. Therefore, we herein investigated the effects of the polarity of constituent cations on the membrane permeation of each constituent ion from IL. Various ILs were prepared by selecting lidocaine (LID) as a cation and a series of p-alkylbenzoic acids with different n-octanol/water partition coefficients (Ko/w) as anions. These ILs were applied to a skin model, a silicone membrane, and membrane permeability was investigated. The membrane permeabilities of p-alkylbenzoic acids from their single aqueous suspensions were also measured for comparison. The membrane permeability of p-alkylbenzoic acid from the aqueous suspension increased at higher Ko/w. However, the membrane permeability of ILs was similar regardless of the Ko/w of the constituent p-alkylbenzoic acid. Furthermore, the membrane permeability of the counterion LID remained unchanged regardless of the constituent p-alkylbenzoic acid. These results suggest that even when the Ko/w of IL constituents markedly differs, the resulting IL does not affect membrane permeability.

Chemical & pharmaceutical bulletin published new progress about ionic liquid; n-octanol/water partition coefficient; permeability coefficient; silicone membrane. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Product Details of C8H18O.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Ali, Abbas published the artcileToxicity and Repellency of Magnolia grandiflora Seed Essential Oil and Selected Pure Compounds Against the Workers of Hybrid Imported Fire Ants (Hymenoptera: Formicidae)., HPLC of Formula: 111-87-5, the main research area is Magnolia seed essential oil; fire ant worker; repellency; toxicity.

We tested Magnolia grandiflora L. (Magnoliales: Magnoliaceae) seed essential oil and its pure compounds for their repellency and toxicity against workers of hybrid imported fire ants. Series of dosages were tested starting from 156 µg/g to the dose where the treatment failed. Workers removed significantly less sand from the vials with M. grandiflora seed essential oil and 1-octanol treated sand at serial dosages of 156-4.9 µg/g than the solvent control whereas the amount removed at 2.4-0.6 µg/g was similar to the solvent control. In 1-decanol treatments, workers removed significantly less sand at serial dosages of 156-0.15 µg/g than the solvent control whereas the removal of sand at the dose of 0.08 µg/g was similar to the solvent control. In DEET (N, N-diethyl-meta-toluamide) treatments, workers removed significantly less sand at serial dosages of 156-78 µg/g than the solvent control whereas the quantity of removed sand at 39 µg/g was similar to the solvent control. Based on the mean amount of sand removed, M. grandiflora essential oil, 1-decanol, and 1-octanol showed significantly higher repellency than DEET. 1-Decanol and 1-octanol, present in seed essential oil showed toxicity against fire ant workers. 1-Decanol with LC50 of 140.6 µg/g was the most toxic natural compound followed by 1-octanol (LC50 = 486.8 µg/g). Bifenthrin with LC50 value of 0.018 µg/g showed much higher toxicity than these natural compounds. High repellency and toxicity of 1-decanol makes it a natural compound of interest for further studies under field conditions.

Journal of economic entomology published new progress about Magnolia seed essential oil; fire ant worker; repellency; toxicity. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, HPLC of Formula: 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Kiris, Baris published the artcileSeparation of Mandelic Acid by a Reactive Extraction Method Using Tertiary Amine in Different Organic Diluents, Safety of n-Octanol, the main research area is mandelic acid; reactive extraction; separation; tri-n-octylamine.

Mandelic acid is a valuable chem. that is commonly used in the synthesis of various drugs, in antibacterial products, and as a skin care agent in cosmetics. As it is an important chem., various methods are used to synthesize and extract this compound However, the yields of the used processes is not significant. A dilute aqueous solution is obtained when using several production methods, such as a fermentation, etc. In this study, the reactive extraction of mandelic acid from aqueous solutions using tri-n-octylamine extractant at 298.15 K was investigated. Di-Me phthalate (DMP), Me iso-Bu ketone (MIBK), 2-octanone, 1-octanol, n-pentane, octyl acetate, and toluene were used as diluents. The batch extraction results of the mandelic acid experiments were obtained for the development of a process design. Calculations of the loading factor (Z), distribution coefficient (D), and extraction efficiency (E%) were based on the exptl. data. The highest separation yield was obtained as 98.13% for 0.458 mol.L-1 of tri-n-octylamine concentration in DMP. The overall extraction constants were analyzed for the complex of acid-amine by the Bizek approach, including K11, K12, and K23.

Molecules published new progress about mandelic acid; reactive extraction; separation; tri-n-octylamine. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Safety of n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts