A model for the temperature dependence of the isobaric heat capacity of associated pure liquids C(p,m)(o)(T) is proposed. Taking the ideal gas as a reference state, the residual heat capacity is divided into nonspecific C(p) (res,ns) and associational C(p) (res,ass) contributions. Statistical mechanics is used to obtain C(p)(res,ass) by means of a two-state model. All the experimentally observed C(p,m)(o)(T) types of curves in the literature are qualitatively described from the combination of the ideal gas heat capacity C(p)(id)(T) and C(p)(res,ass)(T). The existence of C(p,m)(o)(T) curves with a maximum is predicted and experimentally observed, for the first time, through the measurement of C(p,m)(o)(T) for highly sterically hindered alcohols. A detailed quantitative analysis of C(p,m)(o)(T) for several series of substances (n-alkanes, linear and branched alcohols, and thiols) is made. All the basic features of C(p,m)(o)(T) at atmospheric and high pressures are successfully described, the model parameters being physically meaningful. In particular, the molecular association energies and the C(p)(res,ns) values from the proposed model are found to be in agreement with those obtained through quantum mechanical ab initio calculations and the Flory model, respectively. It is concluded that C(p,m)(o)(T) is governed by the association energy between molecules, their self-association capability and molecular size.

In this article we perform a second order perturbation analysis of the gravitational metric theory of gravity f (χ) = χ 3/2 developed by . We show that the theory accounts in detail for two observational facts: (1) the phenomenology of flattened rotation curves associated to the Tully-Fisher relation observed in spiral galaxies, and (2) the details of observations of gravitational lensing in galaxies and groups of galaxies, without the need of any dark matter. We show how all dynamical observations on flat rotation curves and gravitational lensing can be synthesised in terms of the empirically required metric coefficients of any metric theory of gravity. We construct the corresponding metric components for the theory presented at second order in perturbation, which are shown to be perfectly compatible with the empirically derived ones. It is also shown that under the theory being presented, in order to obtain a complete full agreement with the observational results, a specific signature of Riemann's tensor has to be chosen. This signature corresponds to the one most widely used nowadays in relativity theory. Also, a computational program, the MEXICAS (Metric EXtended-gravity Incorporated through a Computer Algebraic System) code, developed for its usage in the Computer Algebraic System (CAS) Maxima for working out perturbations on a metric theory of gravity, is presented and made publicly available.

A simple stochastic approach, designed to model the movement of electrons throughout chemical bonds, is introduced. This model makes use of a Markov matrix to codify useful structural information in QSAR. The self-return probabilities of this matrix throughout time ((SR)pi(k)) are then used as molecular descriptors. Firstly, a calculation of (SR)pi(k) is made for a large series of anticancer and non-anticancer chemicals. Then, k-Means Cluster Analysis allows us to split the data series into clusters and ensure a representative design of training and predicting series. Next, we develop a classification function through Linear Discriminant Analysis (LDA). This QSAR discriminates between anticancer compounds and non-active compounds with a correct global classification of 90.5% in the training series. The model also correctly classified 86.07% of the compounds in the predicting series. This classification function is then used to perform a virtual screening of a combinatorial library of coumarins. In this connection, the biological assay of some furocoumarins, selected by virtual screening using the present model, gives good results. In particular, a tetracyclic derivative of 5-methoxypsoralen (5-MOP) has an IC50 against HL-60 tumoral line around 6 to 10 times lower than those for 8-MOP and 5-MOP (reference drugs), respectively. Finally, application of Iso-contribution Zone Analysis (IZA) provides structural interpretation of the biological activity predicted with this QSAR.

A simple association model for alcohol−alkane mixtures, based on the idea that only two energy states are accessible to alcohol molecules in the pure and in the solution states, predicts complex temperature and alcohol concentration dependences of the excess molar heat capacity, . These predictions are tested through the accurate measurement of pure component and solution heat capacities in the 278.15−338.15 K temperature interval. These measurements were performed at low, equimolar, and high alcohol concentrations for a linear alcohol (1-butanol) and a branched alcohol (3-methyl-3-pentanol) mixed with n-decane and with toluene. The qualitative predictions from the two-state model are corroborated by the data. According to this model, the very different behaviors found for the different systems arise simply through the change in hydrogen bonding Gibbs energy occurring on moving from the linear to the branched alcohol and in going from the inert n-decane to the aromatic toluene.

Introducing a fundamental constant of nature with dimensions of acceleration into the theory of gravity makes it possible to extend gravity in a very consistent manner. At the non-relativistic level a MOND-like theory with a modification in the force sector is obtained, which is the limit of a very general metric relativistic theory of gravity. Since the mass and length scales involved in the dynamics of the whole universe require small accelerations of the order of Milgrom's acceleration constant a0, it turns out that the relativistic theory of gravity can be used to explain the expansion of the universe. In this work it is explained how to use that relativistic theory of gravity in such a way that the overall large-scale dynamics of the universe can be treated in a pure metric approach without the need to introduce dark matter and/or dark energy components.

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Four new antihypertensive piperidinylmethylphenol compounds were synthesized for their potential antihypertensive and antiarhythmic properties. The pKa values were determined experimentally, with the aid of the program SQUAD, by capillary zone electrophoresis (CZE) at T=298.15 K and 0.015 M ionic strength (I=0.05 M) and by UV spectrophotometry at pseudophysiological conditions (T=310.15 K and I=0.15 M), obtaining good agreement between the values determined with both techniques. A theoretical study was followed in order to propose a deprotonation mechanism for each compound.

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