The aim of this study was to compare the solubility of selected volatile organic compounds in water and silicon oil using the simple static headspace method. The experimental design allowed equilibrium achievement within 30 – 60 minutes. Infinite dilution activity coefficients and Henry’s law constants for various organics representing esters, ketones, alkanes, aromatics, cycloalkanes and amine...

This study presents a cross-correlated surface and near surface investigation of two phlogopite polytypes from Kasenyi kamafugitic rocks (SW Uganda) by means of advanced Atomic Force Microscopy (AFM), confocal microscopy and Raman micro-spectroscopy. AFM revealed comparable nanomorphology and electrostatic surface potential for the two mica polytypes. A widespread presence of nano-protrusions l...

Alkylperoxyl (RO2) and hydroperoxyalkyl (QOOH) species are crucial intermediates produced during the autoignition of transport fuels, consequently their thermodynamic kinetic data very important. Since these not available experimentally, we take up challenge computing them from first principles. We compare 1,5 shifts in 2-methyl-4-heptylperoxyl radical 3-methylcyclohexylperoxy to clarify simila...

Group contribution (GC) methods to predict thermochemical properties are eminently important process design. Following earlier work which presented a GC model in which, for the first time, chemical accuracy (1 kcal/mol or 4 kJ/mol) was accomplished, we here discuss classes of molecules traditional approach does not hold, i.e., many results beyond accuracy. We report new ring-strain-related para...

A method using thermal desorption sampling and analysis by proton transfer reaction mass spectrometry (PTRMS) to measure long chain alkanes (C12–C18) and other larger organics associated with diesel engine exhaust emissions is described. Long chain alkanes undergo dissociative proton transfer reactions forming a series of fragment ions with formula CnH2n+1. The PTR-MS is insensitive to nalkanes...

A method was developed for the multiple determination of semivolatile organic compounds found in groundwater, river water, seawater, sediment, and soil. Forty standard compounds were determined: n-alkenes, cycloalkanes, aromatic hydrocarbons, and polycyclic aromatic hydrocarbons. The compounds were isolated from water and soil samples by using an essential oil distillator (cyclic steam distilla...

Tetraarylpyrenes H1-H4 that typify molecular systems with orthogonal planes and lack hydrogen bonding functional groups were designed as new host systems with three distinct domains for guest inclusion. In particular, H2 and H4 hosts are found to include a variety of guest molecules. We have determined 42 crystal structures overall (i) to establish the importance of skeletal features of the hos...

The role of the structure of three isoreticular metal-organic frameworks (IRMOFs) on their adsorption behavior has been studied in this work, selecting different kinds of volatile organic compounds (VOCs) as adsorbates (alkanes, alkenes, cycloalkanes, aromatics and chlorinated). For this purpose, three samples (IRMOF-1, IRMOF-8 and IRMOF-10) with cubic structure and without functionalities on t...