Category: 2160-93-2

On January 9, 2018, Sakti, Aditya Wibawa; Nishimura, Yoshifumi; Nakai, Hiromi published an article.HPLC of Formula: 2160-93-2 The title of the article was Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations. And the article contained the following:

Predicting pKa values for different types of amine species with high accuracy and efficiency is of critical importance for the design of high performance and economical solvents in carbon capture and storage with aqueous amine solutions In this study, we demonstrate that d.-functional tight-binding (DFTB) metadynamics simulations are a promising approach to calculate the free energy difference between the protonated and neutral states of amines in aqueous solution with inexpensive computational cost. The calculated pKa values were in satisfactory agreement with the exptl. values, the mean absolute deviation being only 0.08 pKa units for 34 amines commonly used in CO2 scrubbing. Such superior reproducibility and correlation compared to estimations by static quantum mech. calculations highlight the significant effect of dynamical proton transfer processes in explicit solvent mols. for the improvement of the estimation accuracy. Note that the accuracy of the estimated pKa might be dependent on the adopted systems, due to the limitation of the DFTB parameter. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).HPLC of Formula: 2160-93-2

The Article related to pka amine aqueous solution protonation dftb3 metadynamics simulation, Phase Equilibriums, Chemical Equilibriums, and Solutions: Acid-Base Equilibriums, Complex Formation and other aspects.HPLC of Formula: 2160-93-2

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On November 13, 2014, Rayer, Aravind V.; Sumon, Kazi Z.; Jaffari, Laila; Henni, Amr published an article.Product Details of 2160-93-2 The title of the article was Dissociation Constants (pKa) of Tertiary and Cyclic Amines: Structural and Temperature Dependences. And the article contained the following:

The dissociation constants of the conjugate acids of 14 amines (diethylethanolamine, monoethanolamine, n-butyldiethanolamine, t-butyldiethanolamine, n,n-dimethylpropanolamine, methyl-diethanolamine, ethyldiethanolamine, monoethylethanolamine, n,n-dimethylisopropanolamine, triethanolamine, 4-methylpiperazine-1-amine, 3-morpholino propylamine, 4,2-hydroxylethylmorpholine, and triethylamine) were measured over a temperature range between 293.15 and 333.15 K using the potentiometric titration method. The change in standard state thermodn. properties was derived from the van’t Hoff equation. The influence of the steric hindrance, number of -OH groups, and length of alkyl chain on the dissociation constants was identified. Of the studied amines, few sterically hindered derivatives of piperazine, a secondary amine monoethylethanolamine, and a tertiary amine n,n-dimethylpropanolamine have high pKa values but lower standard enthalpy than those of the benchmark amine, monoethanolamine (MEA), and thus were deemed promising for CO2 capture technol. Monoethylethanolamine (MEEA) was found to have the highest basicity (pKa) with the lowest standard state enthalpy (ΔH°/kJ·mol-1). The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Product Details of 2160-93-2

The Article related to dissociation constant tertiary cyclic amine structural temperature dependence, Phase Equilibriums, Chemical Equilibriums, and Solutions: Acid-Base Equilibriums, Complex Formation and other aspects.Product Details of 2160-93-2

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On December 25, 2007, Xu, Hao; Han, Guozhi; Sha, Fei; Xu, Jian; Yao, Cheng published an article.Application of 2160-93-2 The title of the article was Synthesis of N-(tert-butyl)piperazine. And the article contained the following:

A method for the synthesis of the title compound is reported here. The synthetic sequence involved a condensation of tert-butylamine (i.e., 2-methyl-2-propanamine) with ethylene oxide, chlorination, cyclization, hydrogenation, debenzylation. The target product was characterized by 1H NMR and MS and its purity was also tested by GC. Exptl. result showed that the reactant in this synthesis route was easily available and it could be applied to industrial production (no data). The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Application of 2160-93-2

The Article related to dimethylethyl piperazine preparation, Heterocyclic Compounds (More Than One Hetero Atom): Pyrazines and Quinoxalines (Including Piperazines) and other aspects.Application of 2160-93-2

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On April 11, 2007, Smith, P. Griffin Jr.; Dhanuka, Varun V.; Hwang, Ha S.; Lim, Kwon Taek; Johnston, Keith P. published an article.Application of 2160-93-2 The title of the article was Tertiary Amine Esters for Carbon Dioxide Based Emulsions. And the article contained the following:

Tertiary amine esters, a new class of surfactants for CO2-based dispersions, stabilize carbon dioxide in water macroemulsions for several hours even at a CO2 d. as low as 0.74 g/mL (70 bar) at 298 K. The combination of a weakly hydrophilic tertiary amine, which is protonated by carbonic acid, and branched ester tails provides proper values of the hydrophilic-CO2-philic balance (HCB) for emulsion stabilization. The surfactant nitrilotripropane-1,2-diyl tripivalate (tBu-TIA) lowered the CO2-water interfacial tension to 2.6 mN/m as a result of the stubby architecture (low aspect ratio) of the surfactant tail, which helps block contact between water and carbon dioxide. The high level of methylation produces a smaller interfacial tension and greater emulsion stability relative to nitrilotripropane-1,2-diyl triacetate (TIA). Relative to the high-pressure CO2-water system with a pH 3.3, an increase in pH with the addition of NaOH decreases interfacial activity and reduces emulsion stability, as the surfactant is deprotonated. The adsorption isotherm shows a high interfacial area per surfactant mol. (400 Å2) as a result of the stubby structure of the surfactant. The extremely low aspect ratio of this surfactant compared to other hydrocarbon surfactants shields water from CO2 at the interface, resulting in a lower interfacial tension, and minimizes interactions between surfactant tail groups. These factors make these low-mol.-weight amine esters desirable for tunable CO2-in-water emulsions, as a replacement for more widely used fluorinated surfactants. The facile synthesis of a variety of tertiary amine esters makes this class of surfactants attractive for developing structure-property relationships. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Application of 2160-93-2

The Article related to tertiary amine surfactant carbon dioxide dispersion stabilization interfacial activity, Surface Active Agents and Detergents: Preparation, Analysis, and Properties Of Surfactants Other Than Soaps and other aspects.Application of 2160-93-2

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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 March 12, 2020, Noroozi, Javad; Smith, William R. published an article.Application In Synthesis of 2,2′-(tert-Butylazanediyl)diethanol The title of the article was Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab Initio Calculations. And the article contained the following:

Knowledge of aqueous protonation constants (pKa) of chem. species is of significant importance in CO2 reactive absorption system design. Their theor. prediction has mainly relied on implicit solvent models, and the performance of explicit solvent simulations based on classical force fields have rarely been studied. In this paper, we report the results of simulations in explicit TIP3P water with the General Amber Force Field (GAFF) and with the SMD continuum solvent method for the deprotonation pKa values of 29 conformationally diverse alkanolamine species commonly used in CO2 capture. In both cases, we employ the Tissandier value for the hydration free energy of the proton (“The proton’s absolute aqueous enthalpy and Gibbs free energy of solvation from cluster-ion solvation data”, Tissandier, M.D. et al., J. Phys. Chem. A, 1998, 102, 7787-7794). The ideal-gas reaction free energies and their uncertainties were obtained from electronic structure calculations using five different compound methods (CBS-QB3, CBS-APNO, G3, G3B3, G4). The hydration free energies of the neutral and protonated forms of the alkanolamines were calculated using the semiempirical AM1-BCC charge method, in addition to several partial at. charge sets based on the RESP fitting method using electrostatic potentials computed at different ab initio theory/levels in the gas phase as well as in the presence of the solvent reaction field. We incorporated the Galvani surface potential of the ions in the (pKa) calculations Although the individual species hydration free energies show significant sensitivity to the charge model, the resulting pKa values from different charge models are quite similar. Moreover, we found that the protonated amine hydration free energies show slightly less sensitivity to the partial charge method than in the case of the neutral amine. While the predicted pKa values based on the RESP charges yield reasonable agreement with the exptl. data, they are prone to occasional disagreement for mols. of complex geometry. The best performance was achieved using the semiempirical AM1-BCC charges, which showed a mean absolute error of less than 0.73 pKa units in comparison with exptl. data. Our results suggest that the AM1-BCC charge method may be used to model electrolyte solutions encountered in the CO2 reactive absorption process. 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 alkanolamine deprotonation protonation carbon dioxide capture aimd simulation, 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 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 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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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 January 31, 2013, Wang, Baozong; Wei, Jun; Qiu, Jun published an article.Formula: C8H19NO2 The title of the article was Preparation and properties of polyester-type polymeric thioxanthone photoinitiators. And the article contained the following:

2-(2, 3-Dihydroxy) propoxy-thioxanthone (HPTX), a thioxanthone monomer containing two active hydroxyl groups, was synthesized. Then, through step polymerization of HPTX, hexyl dichloride and N-substituted diethanolamine, polyester-type polymeric photoinitiators containing side-chain thioxanthone and in-chain coinitiator amine were obtained. Moreover, the influences of coinitiator amine structure on the photopolymerization were also studied. FT-IR and 1H-NMR analyses confirm the structures of polymeric photoinitiators. UV-Vis spectra show that the macromol. chain has no obvious effect on the maximal absorption of thioxanthone moieties. Photopolymerization of polyester acrylate resin (PEA), initiated by polyester-type polymeric thioxanthone photoinitiators, was studied through photo differential scanning calorimetry (photo-DSC). The results show that PET-HBTX can effectively initiate the photopolymerization of PEA. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Formula: C8H19NO2

The Article related to polymeric thioxanthone photoinitiator polyester acrylate polymerization kinetics preparation, Chemistry of Synthetic High Polymers: Polymerization Kinetics, Mechanisms, Thermodynamics, Catalysis, Catalysts and other aspects.Formula: C8H19NO2

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