诱导效应指数与脂肪族胺、醇和醚的气相碱性

用烷基诱导效应指数I和RX分子中质子亲合原子X所带电荷qx及元素电负性XN与 脂肪胺，醇、醚的气相质子亲合PA进行关联，结果表明，脂肪胺，醇、醚的气相碱 性可以用下式定量描述：PA(kJ.mol^-1)-2732.0333-2457.1510∑I-1492.2351qx- 732.6277XN利用上式对64种化合物的气相碱性进行预测，平均相对误差为0．34％ ，预测值和实验值的偏差均在实验误差范围内。     

Refratometric study of ternary mixtures formed by water,glucose and acetonitrile at temperatures ranging from 293 K to 333 K

The study of thermodynamic properties of solutions provides important information on existing molecular interactions between the components present in a solution. These studies are critical for testing, validation and development of theories and mathematical models. The refractometric study of a solution is a simple assessment that can contribute to the understanding of these interactions. In this context, the behaviour of the binary water and glucose mixture was studied as well as ternary mixtures of water, glucose and acetonitrile at five different temperatures in the range 293–333 K by the determination of the refractive index of the solution. Due to the weakening of the molecular interactions with the increasing of the temperature, a decreasing dependence of refractive index with temperature was observed. The addition of acetonitrile provides an increase in the refractive index indicating the formation of clusters in the solution.     

价电子平均能级连接性指数及其应用

定义价电子平均能级（δi）为：δi=(ni-1)(ni+ΣEij)0.5/(1+mi)。由δi建构分子连接性指数（mQ）,其中,0Q=Σ(δi)-0.5、1Q=Σ(δiδj)-0.5。0Q与无机物总键能ΔE、0Q2与过渡元素卤化物的ΔfHmθ、1Q0.5与碱金属卤化物晶格能U、0Q及1Q与无机氢化物pKa的相关系数分别为0.9734、0.9769、0.9906、0.9945,均优于文献方法。mQ是一种结构选择性、性质相关性俱佳的拓扑指数。     

Refractive Indices, Densities and Excess Molar Volumes of Monoalcohols + Water

The refractive index, n _D , and density, ρ, of binary mixtures of monoalcohols + water, have been measured at a temperature of 298.15,K and atmospheric pressure. The variation of the refractive indices of these solutions has also been determined with temperature in the range T = (278.15 to 338.15) K and atmospheric pressure. A comparative study has been made of the refractive indices obtained experimentally and those calculated by means of the Lorentz-Lorenz [Theory of Electrons, Dover Phoenix (1952)] and Gladstone-Dale relations [Trans. R. Soc. London 148:887–902 (1858)]; in all cases, the Gladstone–Dale equation was seen to afford values similar to those obtained experimentally. Calculations have been made of the excess molar volumes, V ^E, and the molar refraction deviations, ΔR, of these mixtures and the differences between the experimental values for refractive index and those obtained by means of the Gladstone–Dale equation. Values of V ^E were compared with others in the literature. In all cases the V ^E values were negative, and in all cases, except in the methanol + water, ΔR showed a maximum for x = 0.8.     

Characterization of oxidation progress by chemiluminescence: A study of polyethylene with pro-oxidant additives

Non-isothermal chemiluminescence measurements in nitrogen and isothermal measurements in oxygen were used for the evaluation of degradation in pre-oxidized polyethylene either pure or containing Mn-based pro-oxidant additives. The results were compared with infrared spectroscopy data. Chemiluminescence measurements of pure polyethylene and polyethylene with additive made it possible to calculate the set of rate constants, based on the Bolland-Gee oxidation scheme. The oxidation rate constants of polyethylene with additive were significantly higher, while the activation energy of the process appeared lower (65 kJ mol⁻¹), than those of pure polyethylene. The method provides an access to study oxidation processes during the induction period of oxidation when infrared spectroscopy cannot provide sufficient information.     

Fatty Acid and Tocopherol Composition of Pomace and Seed Oil from Five Grape Varieties Southern Spain

Grape pomace and seeds are important winemaking by-products. Their oils are rich in bioactive compounds such as fatty acids and tocopherols. We have characterized oils from both by-products from five Spanish grape varieties (Palomino Fino, Pedro Ximénez, Muscat of Alexandria, Tempranillo and Tintilla de Rota). A high content of UFAs was found in all the analyzed samples. Grape pomace oils generally had the same oleic acid (PUFA_ω-6) content as seed oils, and lower PUFA contents; they also had a markedly higher linolenic acid (PUFA_ω-3) content, improving the PUFA_ω-6/PUFA_ω-3 ratio. All the oil studied show good indicators of nutritional quality: low values of the atherogenicity (0.112–0.157 for pomace, 0.097–0.112 for seed) and thrombogenicity indices (0.30–0.35 for pomace, 0.28–0.31 for seed) and high values of the relationship between hypo- and hypercholesterolemic fatty acids (6.93–9.45 for pomace, 9.11–10.54 for seed). Three tocopherols were determined: α-, γ- and δ-tocopherol. Pomace oils have higher relative contents of α- and δ-tocopherol, whereas seed oils have higher relative contents of γ-tocopherol. A significantly higher content of total tocopherols has been found in pomace oil; it is higher in the oils from red varieties of pomace (628.2 and 706.6 mg/kg by-product), and in the oils from pomace containing stems (1686.4 mg/kg by-product). All the oils obtained can be considered as a source of vitamin E, and their consumption is beneficial for health.     

Simulation of dispersive Fourier interferograms of gases in the visible wave number range

Dispersive two-beam Fourier interferograms of N₂-gas in the visible wave number range are calculated numerically for nonabsorbing as well as absorbing gas and compared with experiment. Some problems of inverse Fourier transformation of dispersive interferograms are also discussed.     

Capillary gas chromatography of C1−C4 alkyl tert-butyl ethers

Summary The separation of C₁–C₄ alkyl tert-butyl ethers with the general formula (CH₃)₃C–O–R (R-alkyl substituent) on fused-silica capillary columns coated with dimethylsilicone and cyanopropylmethylsilicone stationary phases was investigated. Retention indices were determined at two temperatures in order to understand their chromatographic behaviour. The respective standard deviations were 0.3 and 0.5 i.u.