Search results for "Octane"

Formation of products responsible for motor and research octane of gasolines produced by cracking The implication of framework Si/Al ratio and operat…

1989

Abstract An alkane in the range of gasoline fraction ( n -heptane) has been used as a reactant to study the influence of zeolite Y catalyst and process variables (i.e., framework Si Al ratio and procedure of dealumination, time on stream, and contact time) on the formation of products responsible for motor and research octane of gasoline during cracking, namely branched, aromatics, and olefins. It is found that the branched isomers in the C 5 and C 6 fractions appear as primary products and are partly produced by disproportionation, since the ratio of iso to normal compounds is above equilibrium. The ratio of branched to linear products strongly decreases when the number of carbon atoms of …

Improving the local vertex invariants in alkane graphs through a standard molecular orbital approach

2007

Abstract In this work, novel topological indices are introduced by the application of algorithms based on molecular orbital theory. Actually, the novel indices are obtained by computing new values of the local vertex invariants (LOVIs) in alkane graphs. The most significant result is the dramatic increase in the predictive capability achieved with the topological charge indices weighted according the new LOVIs’ values in the prediction of four key properties in the set of octane isomers, namely heat of atomization, molar refraction, heat of vaporization and boiling point.

Volumes, heat capacities and solubilities of amyl compounds in decyltrimethylammonium bromide aqueous solutions

1989

Apparent molar heat capacities and volumes of amylamine (PentNH2) 0.02m, capronitrile (PentCN) 0.02m and nitropentane (PentNO2) 0.009m in decyltrimethylammonium bromide (DeTAB) micellar solutions, in water and in octane were measured at 25°C. By assuming that their concentration approaches the standard infinite dilution state, heat capacities and volumes were rationalized by means of previously reported equations following which the distribution constant between the aqueous and the micellar phase and heat capacity and volume of the additives in both phases are simultaneously derived. The present results are compared to those we have previously obtained for pentanol (PentOH). The thermodynam…

Thermodynamics of transfer of some nitroalkanes from aqueous to dodecyltrimethylammonium bromide micellar phases

1988

Abstract The enthalpies of mixing of some aqueous n-nitroalkane solutions with dodecyltrimethylammonium bromide micellar solutions were determined. The experimental data were treated by using a previously reported approach giving the enthalpies of transfer of solute from the aqueous to the micellar phases and the distribution constant of solute between the two phases at the same time. From these, the standard thermodynamic quantities of transfer (ΔtrfG°, ΔtrfH° and ΔtrfS°) are derived. In order to study the effect of the nature of both the solvent and the head group of solute, these properties are compared with those from water to octane and with those of alcohols and nitriles from aqueous …

Excess enthalpies of solution of primary and secondary alcohols in dodecyldimethylamine oxide micellar solutions

1987

The excess enthalpies of solution with respect to water of some primary and secondary alcohols in dodecyldimethylamine oxide (DDAO) micellar solutions were measured by mixing aqueous solutions of alcohols with surfactant solutions. Standard free energies, enthalpies and entropies were obtained from the distribution of alcohols between aqueous and micellar phases. It is shown that thermodynamics of transfer of secondary alcohols from aqueous to the DDAO micellar phase differ slightly from those of their corresponding primary alcohols, that the additivity rule holds for free energies of transfer and that enthalpy and entropy display convex curves. The present data are compared with those from…

Entropy of transfer of n-nitroalkanes from n-octane to water at 25�C

1984

Entropy of transfer of nitromethane, nitroethane, 1-nitrobutane, 1-nitropentane, and 1-nitrohexane from n-octane to water at 25°C is calculated using an electrostatic model. The calculations indicate that the electrostatic transfer entropy depends primarily on the dipole moment and the size of the-C−NO2 group, showing a trend which is similar to that previously found for the transfer free energy of the same process.

Dependence of the Substituent Effect on Solvent Properties

2018

The influence of a solvent on the substituent effect (SE) in 1,4-disubstituted derivatives of benzene (BEN), cyclohexa-1,3-diene (CHD), and bicyclo[2.2.2]octane (BCO) is studied by the use of polarizable continuum model method. In all X–R–Y systems for the functional group Y (NO2, COOH, OH, and NH2), the following substituents X have been chosen: NO2, CHO, H, OH, and NH2. The substituent effect is characterized by the charge of the substituent active region (cSAR(X)), substituent effect stabilization energy (SESE), and substituent constants σ or F descriptors, the functional groups by cSAR(Y), whereas π-electron delocalization of transmitting moieties (BEN and CHD) is characterized by a geo…

1H and13C NMR assignments and conformational analysis of some tetracyclic compounds with a bicyclo[4.2.0]octane ring system

1998

How far the substituent effects in disubstituted cyclohexa-1,3-diene derivatives differ from those in bicyclo[2.2.2]octane and benzene?

2018

Substituents effects in cyclic diene derivatives are studied using quantum chemical modeling and compared to the corresponding effects in aromatic (benzene) and fully saturated (bicyclo[2.2.2]octane) compounds. In particular, electronic properties of the fixed group Y in a series of 3- and 4-X-substituted cyclohexa-1,3-diene-Y derivatives (where Y = NO2, COOH, COO− OH, O−, NH2, and X = NMe2, NH2, OH, OMe, Me, H, F, Cl, CF3, CN, CHO, COMe, CONH2, COOH, NO2, NO) are examined using the B3LYP/6-311++G(d,p) method. For this purpose, quantum chemistry models of the substituent effect: cSAR (charge of the substituent active region) and SESE (substituent effect stabilization energy) as well as trad…

Performance and modelling of retention in microemulsion liquid chromatography

2020

Abstract The capability of liquid chromatography with microemulsions (MEs) as mobile phases was studied for the analysis of four parabens (butylparaben, ethylparaben, methylparaben, and propylparaben) and seven β-adrenoceptor antagonists (acebutolol, atenolol, carteolol, metoprolol, oxprenolol, propranolol, and timolol). MEs were formed by mixing aqueous solutions of the anionic surfactant sodium dodecyl sulphate, the alcohol 1-butanol that played the role of co-surfactant, and octane as oil. In order to guarantee the formation of stable MEs, a preliminary study was carried out to determine the appropriate ranges of concentrations of the three components. For this purpose, mixtures of varia…