Category: 111-87-5

Millar, Jocelyn G. published the artcileA Symmetrical Diester as the Sex Attractant Pheromone of the North American Click Beetle Parallelostethus attenuatus (Say) (Coleoptera: Elateridae), Application In Synthesis of 111-87-5, the main research area is Parallelostethus Coleoptera Elateridae adult; 1,8-Octanediol dihexanoate; Click beetle; Elateridae; Sex pheromone.

Hexanoic acid, 1-octanol, 1,8-octanediol, octyl hexanoate, 1,8-octanediol monohexanoate, and 1,8-octanediol dihexanoate were identified in headspace volatiles collected from the crushed abdomen of a female click beetle of the species Parallelostethus attenuatus (Say) (Elaterinae, tribe Elaterini). In field trials carried out in Illinois, South Carolina, North Carolina, and Virginia, adult male beetles were strongly attracted to 1,8-octanediol dihexanoate alone. Blends of the dihexanoate with one or more of the other compounds proved to be less attractive than the dihexanoate alone, suggesting that the pheromone of this species may consist of a single compound The sym diester structure of the pheromone is a novel natural product and appears to be structurally unique among insect pheromones.

Journal of Chemical Ecology published new progress about Adult, mammalian. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Application In Synthesis of 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Warnau, Judith published the artcileCOSMO-RS predictions of logP in the SAMPL7 blind challenge, Safety of n-Octanol, the main research area is small drug mol logP COSMO RS simulation; 1-Octanol–water partition coefficient; COSMO-RS; COSMOtherm; logP prediction.

Abstract: We applied the COSMO-RS method to predict the partition coeffecient logP between water and 1-octanol for 22 small drug like mols. within the framework of the SAMPL7 blind challenge. We carefully collected a set of thermodynamically meaningful microstates, including tautomeric forms of the neutral species, and calculated the logP using the current COSMOtherm implementation on the most accurate level. With this approach, COSMO-RS was ranked as the 6st most accurate method (Measured by the mean absolute error (MAE) of 0.57) over all 17 ranked submissions. We achieved a root mean square deviation (RMSD) of 0.78. The largest deviations from exptl. values are exhibited by five SAMPL mols. (SM), which seem to be shifted in most SAMPL7 contributions. In context with previous SAMPL challenges, COSMO-RS demonstrates a wide range of applicability and one of the best in class reliability and accuracy among the phys. methods.

Journal of Computer-Aided Molecular Design published new progress about Molecules (small). 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

Murray, Jane S. published the artcileA general model for the solubilities of gases in liquids, Formula: C8H18O, the main research area is general model solubility gas liquid; Aqueous solutions; Coulombic interactions; Dispersion; Electrostatic potentials; Gaseous solubility; Organic solvents; Polarizability.

The solubility of a compound is one of its most important properties. Here, regression relationships are presented for solubilities of a series of gases in water and in four organic solvents, treating each solvent sep. The solubilities are related to the Coulombic intermol. interactions arising from the intrinsic polarities of the solute mols. and the polarities induced in them by the solvent. As a measure of intrinsic polarity, a statistical quantity defined in terms of the solute’s mol. electrostatic potential is used, and the measure of induced polarity is taken to be the solute’s mol. polarizability. Regression analyses show that solubility in water is best expressed in terms of just the intrinsic polarities of the solutes, but for the organic solvents, it is necessary to take into account both the intrinsic and the induced polarities of the solutes. If the dielec. constant of the solvent is included in the regression anal., then a single relationship can encompass all four organic solvents. Solute mol. volumes were not found to contribute significantly to the present relationships.

Journal of Molecular Modeling published new progress about Coulomb potential. 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

Kirk, Ansgar T. published the artcileImproving Ion Mobility Spectrometer Sensitivity through the Extended Field Switching Ion Shutter, HPLC of Formula: 111-87-5, the main research area is ion mobility spectrometer sensitivity; detection proton bound dimer measured ketone.

Field switching ion shutters allow generating short ion packets with high ion densities by first ionizing for several milliseconds in a field-free ionization region and then quickly pushing the entire ion population out into the drift region. Thus, they are an excellent choice for compact ion mobility spectrometers with both high resolving power and low limits of detection. Here, we present an improved setup, named the extended field switching ion shutter. By generating a second field-free region between the ionization region and the drift region, shielding of the ionization region is significantly improved, even when using grids with higher optical transparency to improve ion transmission into the drift region. Furthermore, it is shown that under certain conditions, ion transmission through multiple grids in series can even surpass transmission through a single grid of the same transparency. For the studied ions, the signal intensity at low concentrations increases by approx. a factor of 7 to 9 for protonated monomers, 10 to 14 for proton-bound dimers, and 25 for the proton-bound 1-octanol trimer compared to the classical field switching shutter. However, due to the nonlinear response for ions containing multiple analyte mols., the limits of detection improve only by a factor of 3 to 4 for proton-bound dimers and 3 for the proton-bound 1-octanol trimer. Nevertheless, this still leads to single-digit pptv limits of detection for protonated monomers and hundred pptv limits of detection for proton-bound dimers measured for a series of ketones. However, for the most intense peaks such as the reactant ion peak, a significant loss of resolving power by a factor of up to 1.4 was observed due to Coulomb repulsion.

Analytical Chemistry (Washington, DC, United States) published new progress about Coulomb potential. 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

Volkova, Tatyana V. published the artcileComparative analysis of solubilization and complexation characteristics for new antifungal compound with cyclodextrins. Impact of cyclodextrins on distribution process, Safety of n-Octanol, the main research area is antifungal compound cyclodextrin distribution process solubilization complexation characteristics; Antifungal compound; Distribution coefficient; Solubility-distribution interplay; Stability constant.

From a pharmaceutical standpoint, cyclodextrin-based products have deservedly gained substantial market share due to their ability to improve undesirable physicochem. properties of drugs. In this study the solubility of a potenial antifungal compound (L-173) has been improved essentially by addition of β-cyclodextrin (β-CD), 2-hydroxypropyl-β-cyclodextrin (HP-β-CD), and heptakis(2,6-di-O-methyl)-β-cyclodextrin (DM-β-CD) in aqueous solutions (pH 2.0 and pH 7.4) at 298.15-313.15 K. The phase solubility diagrams were constructed. The stoichiometric ratio of the complexes was determined as 1:1. The stability constants of L-173 with all three CDs in acidic medium belong to the range optimal for the improvement of the bioavailability of hydrophobic drugs. DM-β-CD was assigned as the best solubilizer for L-173. The driving forces of the solubilization and complexation process were revealed by evaluating the thermodn. parameters. The distribution behavior of L-173 in the 1-octanol/buffer and 1-hexane buffer systems at pH 2.0 and pH 7.4 in the presence of different CDs concentrations was studied. The reduction of the distribution coefficients with the increasing of CD concentration was detected due to complex formation. Based on the anal. of the solubility-distribution relationship, the L-173 partitioning between the biol. tissues and penetration through the biol. membranes in case when cyclodextrins are used as solubilizers was evaluated, and the optimal CD concentrations were proposed.

European Journal of Pharmaceutical Sciences published new progress about Aqueous solutions. 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

Pishnamazi, Mahboubeh published the artcileComputational modeling of drug separation from aqueous solutions using octanol organic solution in membranes, SDS of cas: 111-87-5, the main research area is ibuprofen isobutylacetophenone octanol drug separation membrane computational modeling.

Continuous membrane separation of pharmaceuticals from an aqueous feed was studied theor. by development of high-performance mechanistic model. The model was developed based on mass and momentum transfer to predict separation and removal of ibuprofen (IP) and its metabolite compound, i.e. 4-isobutylacetophenone (4-IBAP) from aqueous solution The modeling study was carried out for a membrane contactor considering mass transport of solute from feed to organic solvent (octanol solution). The solute experiences different mass transfer resistances during the removal in membrane system which were all taken into account in the modeling. The model’s equations were solved using computational fluid dynamic technique, and the simulations were carried out to understand the effect of process parameters, flow pattern, and membrane properties on the removal of both solutes. The simulation results indicated that IP and 4-IBAP can be effectively removed from aqueous feed by adjusting the process parameters and flow pattern. More removal was obtained when the feed flows in the shell side of membrane system due to improving mass transfer. Also, feed flow rate was indicated to be the most affecting process parameter, and the highest solute removal was obtained at the lowest feed flow rate.

Scientific Reports published new progress about Aqueous solutions. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, SDS of cas: 111-87-5.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Ol’khovich, Marina published the artcileIsavuconazole: Thermodynamic Evaluation of Processes Sublimation, Dissolution and Partition in Pharmaceutically Relevant Media, Recommanded Product: n-Octanol, the main research area is isavuconazole thermodn evaluation sublimation dissolution partition pharmaceutically relevant media; Hansen solubility parameter; isavuconazole; partition; protolytic properties; solubility; sublimation; thermodynamic functions.

A temperature dependence of saturated vapor pressure of isavuconazole (IVZ), an antimycotic drug, was found by using the method of inert gas-carrier transfer and the thermodn. functions of sublimation were calculated at a temperature of 298.15 K. The value of the compound standard molar enthalpy of sublimation was found to be 138.1 ± 0.5 kJ·mol-1. The IVZ thermophys. properties-m.p. and enthalpy-equaled 302.7 K and 29.9 kJ mol-1, resp. The isothermal saturation method was used to determine the drug solubility in seven pharmaceutically relevant solvents within the temperature range from 293.15 to 313.15 K. The IVZ solubility in the studied solvents increased in the following order: buffer pH 7.4, buffer pH 2.0, buffer pH 1.2, hexane, 1-octanol, 1-propanol, ethanol. Depending on the solvent chem. nature, the compound solubility varied from 6.7 x 10-6 to 0.3 mol·L-1. The Hansen s approach was used for evaluating and analyzing the solubility data of drug. The results show that this model well-described intermol. interactions in the solutions studied. It was established that in comparison with the van’t Hoff model, the modified Apelblat one ensured the best correlation with the exptl. solubility data of the studied drug. The activity coefficients at infinite dilution and dissolution excess thermodn. functions of IVZ were calculated in each of the solvents. Temperature dependences of the compound partition coefficients were obtained in a binary 1-octanol/buffer pH 7.4 system and the transfer thermodn. functions were calculated The drug distribution from the aqueous solution to the organic medium was found to be spontaneous and entropy-driven.

Molecules published new progress about Aqueous solutions. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Recommanded Product: n-Octanol.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Mungma, Nuttakul published the artcileReactive extraction of lactic acid, formic acid and acetic acid from aqueous solutions with tri-n-octylamine/1-octanol/n-undecane, Name: n-Octanol, the main research area is lactic formic acetic acid aqueous solution extraction fermentation broth.

The present work develops the basics for the isolation of lactic acid, acetic acid and formic acid from a single as well as a mixed feed stream, as is present, for example, in fermentation broth for lactic acid production Modeling of the phase equilibrium data is performed using the law of mass action and shows that the acids are extracted according to their pka value, where formic acid is preferably extracted in comparison to lactic and acetic acid. Back-extraction was performed by 1 M NaHCO3 solution and shows the same tendency regarding the pka value. Based on lactic acid, the solvent phase composition, consisting of tri-n-octylamine/1-octanol/n-undecane, was optimized in terms of the distribution coefficient The data clearly indicate that, compared to phys. extraction, mass transfer can be massively enhanced by reactive extraction With increasing tri-n-octylamine and 1-octanol concentration, the equilibrium constant increases. However, even when mass transfer increases, tri-n-octylamine concentrations above 40 wt%, lead to third phase formation, which needs to be prevented for tech. application. The presented data are the basis for the transfer to liquid membrane permeation, which enables the handling of emulsion tending systems.

ChemEngineering published new progress about Aqueous solutions. 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

Maculewicz, Jakub published the artcileIn vitro methods for predicting the bioconcentration of xenobiotics in aquatic organisms, Category: alcohols-buliding-blocks, the main research area is vitro method bioconcentration xenobiotic aquatic organism; Bioaccumulation; Bioconcentration; Membrane partitioning; Protein binding; Sorption.

The accumulation of anthropogenic chem. substances in aquatic organisms is an immensely important issue from the point of view of environmental protection. In the context of the increasing number and variety of compounds that may potentially enter the environment, there is a need for efficient and reliable solutions to assess the risks. However, the classic approach of testing with fish or other animals is not sufficient. Due to very high costs, significant time and labour intensity, as well as ethical concerns, in vivo methods need to be replaced by new laboratory-based tools. So far, many models have been developed to estimate the bioconcentration potential of chems. However, most of them are not sufficiently reliable and their predictions are based on limited input data, often obtained with doubtful quality. The octanol-water partition coefficient is still often used as the main laboratory tool for estimating bioconcentration However, according to current knowledge, this method can lead to very unreliable results, both for neutral species and, above all, for ionic compounds It is therefore essential to start using new, more advanced and credible solutions on a large scale. Over the last years, many in vitro methods have been newly developed or improved, allowing for a much more adequate estimation of the bioconcentration potential. Therefore, the aim of this work was to review the most recent laboratory methods for assessing the bioconcentration potential and to evaluate their applicability in further research.

Science of the Total Environment published new progress about Benthic organisms. 111-87-5 belongs to class alcohols-buliding-blocks, name is n-Octanol, and the molecular formula is C8H18O, Category: alcohols-buliding-blocks.

Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts

Abedsoltan, Hossein published the artcileAryl sulfonic acid catalysts: Effect of pendant group structure on activity in hydrolysis of polyethylene terephthalate, HPLC of Formula: 111-87-5, the main research area is aryl sulfonic acid catalyst hydrolysis polyethylene terephthalate.

A series of aryl sulfonic acids were tested as catalysts for acid hydrolysis occurring at the surface of poly(ethylene) terephthalate (PET) particles. Specifically, p-toluenesulfonic acid monohydrate (PTSA), 2-naphthalenesulfonic acid (2-NSA), and 1,5-naphthalenedisulfonic acid tetrahydrate (1,5-NDSA) were chosen to provide sulfonic acid active groups and varying hydrophobic func tionality. The effect of catalyst concentration and reaction temperature on PET hydrolysis rate was studied. The aryl sulfonic acid catalysts exhibited much higher rates of PET hydrolysis than the mineral acid, H2SO4. At 150°C and 4 M catalyst, the time required to achieve more than 90% TPA yield was 3, 3, and 8 h, and 18 h for (PTSA), (2-NSA), (1,5-NDSA), and H2SO4, resp. Et acetate hydrolysis was performed as a model reaction to probe the activity of the catalysts in homogenous reactions to compare with the heterogeneous hydrolysis reaction occurring at the PET surface. The higher catalytic activities for PET hydrolysis of the PTSA, 2-NSA, and 1,5-NDSA than H2SO4 was attributed to improved wetting by the reaction media and affinity of the aryl sulfonic acid catalysts for the PET surface.

Journal of Applied Polymer Science published new progress about Activation energy. 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