Tag: 100-200

On September 27, 2021, Noroozi, Javad; Smith, William R. published an article.Recommanded Product: 2,2′-(tert-Butylazanediyl)diethanol The title of the article was Force-Field-Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post-Combustion CO2 Capture. And the article contained the following:

The ability to predict the thermodn. properties of amine species in CO2-loaded aqueous solutions, including their deprotonation (pKa) and carbamate to bicarbonate reversion (pKc) equilibrium constants and their corresponding standard reaction enthalpies, is of critical importance for the design of improved carbon capture solvents. In this study, we used isocoulombic forms of both reactions to determine these quantities for a large set of aqueous alkanolamine solvent systems. Our hybrid approach involves using classical mol. dynamics simulations with the general amber force field (GAFF) and semi-empirical AM1-BCC charges (GAFF/AM1-BCC) in the solution phase, combined with high-level composite quantum chem. ideal-gas calculations We first determined a new force field (FF) for the hydronium ion (H3O+) by matching to the single exptl. pKa data point for the well-known monoethanolamine system at 298.15 K. We then used this FF to predict the pKa values for 76 other amines at 298.15 K and for all 77 amines at elevated temperatures Addnl., we indirectly relate the H3O+ hydration free energy to that of H+ and provide expressions for intrinsic hydration free energy and enthalpy of the proton. Using the derived H3O+ FF, we predicted the pKa values of a diverse set of alkanolamines with an overall average absolute deviation of less than 0.72 pKa units. Furthermore, the derived H3O+ FF is able to predict the protonation enthalpy of these amines when used with the GAFF. We also predicted the carbamate reversion constants of the primary and secondary amine species in the data set and their corresponding standard heats of reaction, which we compared with the scarcely available exptl. data, which are often subject to significant uncertainty. Finally, we also described the influence of electronic and steric effects of different mol. fragments/groups on the stabilities of the carbamates. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Recommanded Product: 2,2′-(tert-Butylazanediyl)diethanol

The Article related to alkanolamine solvent capture carbon dioxide thermodn property am1 md, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Recommanded Product: 2,2′-(tert-Butylazanediyl)diethanol

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On March 31, 2016, Hulskotter, Frank; Scialla, Stefano; Loughnane, Brian Joseph; Waun, Amy Eichstadt; Ebert, Sophia Rosa; Ludolph, Bjoern; Wigbers, Chrisof; Maas, Steffen published a patent.Quality Control of 2-Methyl-2-propylpropane-1,3-diol The title of the patent was Liquid laundry detergent composition. And the patent contained the following:

The present invention relates to a water-soluble article comprising a water-soluble film and a liquid laundry detergent compositions comprising a polyetheramine. The present invention relates to liquid laundry detergent compositions comprising a polyetheramine. The experimental process involved the reaction of 2-Methyl-2-propylpropane-1,3-diol(cas: 78-26-2).Quality Control of 2-Methyl-2-propylpropane-1,3-diol

The Article related to liquid laundry detergent polyetheramine polyamine polyoxyalkylene, Surface Active Agents and Detergents: Dry-Cleaning Solvents and Laundering Detergents (Cleaning Of Finished Garments) and other aspects.Quality Control of 2-Methyl-2-propylpropane-1,3-diol

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On March 31, 2016, Hulskotter, Frank; Scialla, Stefano; Loughnane, Brian Joseph; Waun, Amy Eichstadt; Ebert, Sophia Rosa; Ludolph, Bjoern; Wigbers, Christof; Maas, Steffen published a patent.Safety of 2-Methyl-2-propylpropane-1,3-diol The title of the patent was Liquid laundry detergent composition. And the patent contained the following:

The present invention relates to liquid laundry detergent compositions comprising a polyetheramine. The experimental process involved the reaction of 2-Methyl-2-propylpropane-1,3-diol(cas: 78-26-2).Safety of 2-Methyl-2-propylpropane-1,3-diol

The Article related to liquid laundry detergent polyetheramine polyamine polyoxyalkylene, Surface Active Agents and Detergents: Dry-Cleaning Solvents and Laundering Detergents (Cleaning Of Finished Garments) and other aspects.Safety of 2-Methyl-2-propylpropane-1,3-diol

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On February 28, 1998, Suda, Taiichiro; Zhang, Yan; Iwaki, Toru; Nomura, Masakatsu published an article.Application In Synthesis of 2,2′-(tert-Butylazanediyl)diethanol The title of the article was Correlation of the frontier orbital properties of alkanolamines with the experimental CO2 loading. And the article contained the following:

The HOMO energy and the superdelocalizability for the most stable conformation of 18 kinds of alkanolamines plotted against exptl. measured absorption loading of CO2 in an aqueous amine solution showed a good linear relationship for the usual secondary and tertiary amines, indicating that the frontier orbital properties of these amines appear to be predominant for the amine-CO2 reaction. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Application In Synthesis of 2,2′-(tert-Butylazanediyl)diethanol

The Article related to homo superdelocalizability alkanolamine carbon dioxide loading, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Application In Synthesis of 2,2′-(tert-Butylazanediyl)diethanol

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On December 31, 2020, Chen, Jinxiang; Yang, Jing; Ma, Lanlan; Li, Jun; Shahzad, Nasir; Kim, Chan Kyung published an article.Name: 3-Hydroxyphenylacetic acid The title of the article was Structure-antioxidant activity relationship of methoxy, phenolic hydroxyl, and carboxylic acid groups of phenolic acids. And the article contained the following:

The antioxidant activities of 18 typical phenolic acids were investigated using 2, 2′-diphenyl-1-picrylhydrazyl (DPPH) and ferric ion reducing antioxidant power (FRAP) assays. Five thermodn. parameters involving hydrogen atom transfer (HAT), single-electron transfer followed by proton transfer (SET-PT), and sequential proton-loss electron transfer (SPLET) mechanisms were calculated using d. functional theory with the B3LYP/UB3LYP functional and 6-311++G (d, p) basis set and compared in the phenolic acids. Based on the same substituents on the benzene ring, -CH2COOH and -CH = CHCOOH can enhance the antioxidant activities of phenolic acids, compared with -COOH. Methoxyl (-OCH3) and phenolic hydroxyl (-OH) groups can also promote the antioxidant activities of phenolic acids. These results relate to the O-H bond dissociation enthalpy of the phenolic hydroxyl group in phenolic acids and the values of proton affinity and electron transfer enthalpy (ETE) involved in the electron donation ability of functional groups. In addition, we speculated that HAT, SET-PT, and SPLET mechanisms may occur in the DPPH reaction system. Whereas SPLET was the main reaction mechanism in the FRAP system, because, except for 4-hydroxyphenyl acid, the ETE values of the phenolic acids in water were consistent with the exptl. results. The experimental process involved the reaction of 3-Hydroxyphenylacetic acid(cas: 621-37-4).Name: 3-Hydroxyphenylacetic acid

The Article related to phenolic acid proton transfer mechanism antioxidant activity, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Name: 3-Hydroxyphenylacetic acid

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On October 2, 2014, Hulskotter, Frank; Scialla, Stefano; Loughnane, Brian Joseph; Waun, Amy Eichstadt; Ebert, Sophia; Ludolph, Bjoern; Wigbers, Christof; Maas, Steffen published a patent.HPLC of Formula: 78-26-2 The title of the patent was Cleaning compositions containing a polyetheramine and improved degreasing of soiled materials. And the patent contained the following:

The cleaning compositions contain polyetheramine that is suitable for removal of stains from soiled materials. Laundry detergent composition containing various surfactants and aminated propoxylated 2-butyl-2-ethyl-1,3-propanediol used to clean greasy test cotton swatches at 30° showed SRI value 3.1-21.7, vs. 52.6-90.1 for detergent without polyetheramine. The experimental process involved the reaction of 2-Methyl-2-propylpropane-1,3-diol(cas: 78-26-2).HPLC of Formula: 78-26-2

The Article related to polyetheramine degreasing laundry detergent cotton textile, Surface Active Agents and Detergents: Dry-Cleaning Solvents and Laundering Detergents (Cleaning Of Finished Garments) and other aspects.HPLC of Formula: 78-26-2

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On May 7, 1997, Maham, Yadollah; Hepler, Loren G.; Mather, Alan E.; Hakin, Andrew W.; Marriott, Robert A. published an article.Recommanded Product: 2,2′-(tert-Butylazanediyl)diethanol The title of the article was Molar heat capacities of alkanolamines from 299.1 to 397.8 K. Group additivity and molecular connectivity analyses. And the article contained the following:

Molar heat capacities were measured for 14 alkanolamines at 5 sep. temperatures between 299.1-397.8 K. The compounds studied were: RR1NCH2CH2OH (R = H, Me, Et, Pr, CH2CH2OH; R1 = H, R, Me2CH, Bu, Me3C, CH2CH2OH) and H2NCMe2CH2OH. Molar heat capacities of these compounds show a structural dependence, where the molar heat capacity of 1 mol. may be considered as the sum of various group contributions. Hence, the reported molar heat capacity data were used as input to a group-additivity anal. that yields estimates of CH2-, OH-, NH- and N-group contributions to molar heat capacities at each temperature studied. The additivity principle was explored in more detail by using mol.-connectivity indexes to obtain a simple 5-term equation that models the molar heat capacities of these alkanolamines over the entire exptl. temperature range. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Recommanded Product: 2,2′-(tert-Butylazanediyl)diethanol

The Article related to alkanolamine heat capacity additivity mol connectivity, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Recommanded Product: 2,2′-(tert-Butylazanediyl)diethanol

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On September 7, 2021, Pan, Dandan; Xu, Shasha; Tian, Qingqiang; Li, Yahui published an article.Synthetic Route of 143-10-2 The title of the article was Pd-Catalyzed Intermolecular Transthiolation of Ar-OTf Using Methyl 3-(Methylthio) Propanoate as a Thiol Surrogate. And the article contained the following:

A method for the odorless synthesis of unsym. sulfides ArSR1 [Ar = naphth-1-yl, 3-NCC6H4, 4-F3CSC6H4, etc.; R1 = Me, Bn, CH2CH2Ph, etc.] via Csp2-O and Csp3-S bond activation was presented. Using Me 3-(methylthio) propanoate as a MeSH surrogate, a series of substituted aryl Me sulfides have been obtained in moderate to good yields. This catalytic protocol could also tolerated Me 3-(methylthio)propionate derivatives to afford the corresponding aryl sulfides. The experimental process involved the reaction of 1-Decanethiol(cas: 143-10-2).Synthetic Route of 143-10-2

The Article related to aryl sulfide preparation, triflate aryl methyl methylthio propanoate intermol transthiolation palladium catalyst, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ethers, Sulfides, and The Corresponding Onium Compounds and other aspects.Synthetic Route of 143-10-2

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Leader, Gordon R. published an article in 1973, the title of the article was Use of hexafluoroacetone and fluorine nuclear magnetic resonance to characterize active hydrogen compounds.Synthetic Route of 2160-93-2 And the article contains the following content:

(CF3)2CO in EtOAc solution reacts readily with small amounts of organic compounds containing active H groups to form adducts containing the probe group -C(CF3)2OH. The 19F spectra of these solutions show lines which, in their positions and responses to changes in test conditions, are characteristic of the kind of functional group present and, in finer detail, of the compound tested. H bonding abilities of the unusual -C(CF3)2OH probe group enables it to interact with the solvent and all groups in the compound tested which can be involved in H bonding. Chem. shifts are given for (CF3)2CO adducts of 125 alcs. and amines, illustrating many multifunctional and structural types, and interpreted to show how H bonding affects the discriminating powers of this NMR reagent. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Synthetic Route of 2160-93-2

The Article related to hexafluoroacetone hydrogen bond nmr, organic compound nmr probe, alc hexafluoroacetone nmr probe, amine hexafluoroacetone nmr probe, Spectra by Absorption, Emission, Reflection, or Magnetic Resonance, and Other Optical Properties: Resonance Spectra and other aspects.Synthetic Route of 2160-93-2

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On June 10, 2015, Chen, Zhengwei; Xiao, Tao; Zhu, Jiahao; Yu, Chuanzong; Dai, Jianxin published a patent.Quality Control of (2-Fluorophenyl)methanethiol The title of the patent was Preparation method of 6-substituted-2-trifluoromethyl benzene sulfonyl chloride. And the patent contained the following:

The present invention refers to the preparation method of 6-substituted-2-trifluoromethyl benzene sulfonyl chloride I, wherein R is C1-6 alkyl, H or F/Cl substituted C1-6 alkyl. The method comprises the steps of: (1) performing fluorine displacement reaction of 2,3-dichloro-trifluoromethylbenzene with KF or NaF in the presence of phase transfer catalyst to obtain compound of 2,3-difluoro-trifluoromethylbenzene, wherein the phase transfer catalyst is one or more selected from tetra-Me ammonium chloride, tetra-Me ammonium bromide, tetra-Et ammonium chloride, tetra-Ph phosphine chloride, hexamethyl guanidine chloride, etc., (2) performing reaction of the 2,3-difluoro-trifluoromethylbenzene with C1-C6 mercaptan, benzyl mercaptan or alkali metal salt thereof, benzyl mercaptan substituted with F, Cl, Br, nitro, or C1-C3 alkoxy, or alkali metal salt thereof, in the presence of acid-binding agent, to obtain the key intermediate, wherein the acid-binding agent is one or more of triethylamine, pyridine, NaH, NaOH, KOH, potassium acetate, etc., and (3) oxidizing and chlorinating with Cl2 to obtained intermediate, or reacting with C1-C6 alc. unsubstituted or substituted with F or Cl, or alkali metal salt thereof in the presence of catalyst, and then oxidizing and chlorinating with Cl2 to obtain aim products, wherein the catalyst is one or more of triethylamine, pyridine, sodium carbonate, potassium acetate, etc. The method has the advantages of easily available raw materials, simple process, high yield, and low cost. The experimental process involved the reaction of (2-Fluorophenyl)methanethiol(cas: 72364-46-6).Quality Control of (2-Fluorophenyl)methanethiol

The Article related to preparation substituted trifluoromethyl benzene sulfonyl chloride, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Sulfenic, Sulfinic, and Sulfonic Acids and Derivatives and other aspects.Quality Control of (2-Fluorophenyl)methanethiol

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