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VLE of the mixture of chloroform and methanol plus NRTL fit and extrapolation to different pressures. The non-random two-liquid model [1] (abbreviated NRTL model) is an activity coefficient model introduced by Renon and Prausnitz in 1968 that correlates the activity coefficients of a compound with its mole fractions in the liquid phase concerned.
In statistical thermodynamics, the UNIFAC method (UNIQUAC Functional-group Activity Coefficients) [1] is a semi-empirical system for the prediction of non-electrolyte activity in non-ideal mixtures. UNIFAC uses the functional groups present on the molecules that make up the liquid mixture to calculate activity coefficients. By using ...
Activity coefficients can be used to predict simple phase equilibria (vapour–liquid, liquid–liquid, solid–liquid), or to estimate other physical properties (e.g. viscosity of mixtures). Models such as UNIQUAC allow chemical engineers to predict the phase behavior of multicomponent chemical mixtures.
In thermodynamics, an activity coefficient is a factor used to account for deviation of a mixture of chemical substances from ideal behaviour. [1] In an ideal mixture, the microscopic interactions between each pair of chemical species are the same (or macroscopically equivalent, the enthalpy change of solution and volume variation in mixing is zero) and, as a result, properties of the mixtures ...
QSAR equations, which in turn are based on calculated partition coefficients, can be used to provide toxicity estimates. [46] [47] Calculated partition coefficients are also widely used in drug discovery to optimize screening libraries [48] [49] and to predict druglikeness of designed drug candidates before they are synthesized. [50]
COSMO-RS (short for COnductor like Screening MOdel for Real Solvents) [1] [2] [3] is a quantum chemistry based equilibrium thermodynamics method with the purpose of predicting chemical potentials μ in liquids. It processes the screening charge density σ on the surface of molecules to calculate the chemical potential μ of each species in ...
Chemical accuracy is the accuracy required to make realistic chemical predictions and is generally considered to be 1 kcal/mol or 4 kJ/mol. To reach that accuracy in an economic way, it is necessary to use a series of post-Hartree–Fock methods and combine the results. These methods are called quantum chemistry composite methods. [56]
XDrawChem is a free software program for drawing chemical structural formulas, ... Retrieval of structures from a network database based on CAS number, formula, or name;