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The estimation of reaction enthalpy for complex molecules using Benson groups
Comparison of different strategies
Summary
Estimation methods developed over years by S. W. Benson and co-workers for calculation the thermodynamic properties of organic compounds in the gas phase are applied to a pharmaceutical real process with all type of non-idealities. The different strategies used to calculate the reaction enthalpy of a chemical process, in the absence of data for complex molecules, using the Benson group additivity method are presented and also compared with the experimental value of reaction enthalpy obtained using reaction calorimetry (Mettler-Toledo, RC1). We demonstrate that there are some strategies that can be followed to obtain a good estimation of the reaction enthalpy in order to begin the safety assessment of a chemical reaction. This work is part of an industrial project [1] in which the main objective was the risk assessment of chemical real and complex processes using the commonly available tools for the SMEs (with limited resources).
Abstract
The applicability of cubic equations of state for refractive index estimation for binary alcohol mixtures {CH3(CH2)xOH, x=1, 2}+{(CH3)2CH(CH2)yOH, y=0, 1, 2} at different temperatures was evaluated by using a derivation of the Heller equation. A qualitatively accurate response was obtained from the cubic equations and mixing rules applied, and the binary parameter obtained can be used for multicomponent refractive index prediction, or even for other thermodynamic properties.
unsaturated water flow. Agricultural Water Management. 29. 201–213. Jabro, J. D., 1992. Estimation of saturated hydraulic conductivity of soils from particle size distribution and bulk density data. Trans. ASAE
The different separation patterns of petroleum ether extract of leaves of Heiba (Ficus pomifera Wall.) were studied with open column chromatography, highperformance liquid chromatography (HPLC), and liquid chromatography-electrospray ionization-mass spectrometry (LC-ESI-MS). A new method of locating and estimating newly discovered compounds by LC-ESI-MS was developed. Compound 1, a triterpenoid of mass 398, was identified by spectral analysis. It was located in the chromatogram by comparison of mass spectrum of the isolated compound to mass spectra of in mass spectral data of LC-ESI-MS. The concentration of the triterpenoid was found to be 8.64 ppm in 2000 ppm of the extract, assuming that all the components are eluted.
dimension estimation algorithms with implications for cloud studies. Atmos. Res. 82: 433–454. Girolamo L. Limitations of fractal dimension estimation algorithms with implications for
In order to expand the experimental data set of models describing the movement of organic liquids polluting the soils, a series of experiments was set up in which the fluid retention (pressure- s aturation curves of the soils) were measured using water and NAPL (DUNASOL 180/220, a non aromatic petroleum product). Measurements were carried out on undisturbed soil samples originating from 35 different horizons of 12 characteristic Hungarian soils. The P-S curves with NAPL were determined in series, by a modified pressure cell apparatus - designed and constructed in the laboratory of our department - containing oil-resistant (silicon rubber, Teflon) components. The applied methodology and the statistical analysis of the measured data are presented. The results show that the commonly used Leverett-type scaling of the water retention data provides inadequate estimation of the NAPL retention in some cases. This deviation may be a direct result of changes in clay volume and soil aggregation when saturation with different fluids was performed. According to the analysis, however, with the easily measurable soil parameters (bulk density, particle size distribution and humus content) a better estimation of NAPL retention can be given. This estimation method (after extending the database) can be useful for modelling the fate and migration of NAPL or mapping the organic contaminant sensitivity of the soils.
monocular depth estimation Mixed DataSets (MiDaS) for depth estimation [ 5 ]. MiDaS, a state-of-the-art depth estimation model, has shown impressive performance in creating accurate depth maps from monocular images that have been utilized from a dataset
, the Particle Swarm Optimization (PSO) [ 1 ] has been extensively applied in parameter estimation. One important detail of these algorithms is that the knowledge of the objective function gradients and the initial parameter guesses are not necessary
is a time of the capillary rise and n soil porosity [ 20 ]. The capillary tube diameter, the density of the liquid, the viscosity of the fluid, and surface tension are some of the many parameters that should be considered in the estimation of the
to measure all states of the systems. Therefore, state-feedback control techniques are difficult to apply unless another tool is used to estimate the unmeasurable states. This problem can be solved by using state observer, which makes the estimation
