The biopharmaceutical profile of a compound depends directly on the dissociation constants of its acidic and basic groups, commonly expressed as the negative decadic logarithm pKa of the acid dissociation constant (Ka). The acid dissociation constant (also protonation or ionization constant) Ka is an equilibrium constant defined as the ratio of the protonated and the deprotonated form of a comp...

the critical properties of a solute are required for modeling of the solubility by the equation of state. for many compounds, the critical properties are not available. so, group contribution method is utilized as a common method to estimate these properties. but, it leads to the consecutive errors in calculations of the solubility modeling. in this study, soave-redlish-kowang (srk) and peng-ro...

As proporções dos confôrmeros axial-equatorial do N,N-dimetilcarbamato de cicloexila foram determinadas, pela primeira vez, pelo método de Eliel, pela ressonância magnética nuclear dinâmica(RMND) de 1H e de 13C e foram comparados com resultados obtidos através de cálculos teóricos. Pelo método de Eliel foram utilizados pelo menos cinco parâmetros experimentais independentes, em CCl4, CDCl3 e CD...