Isothermal Compressibilities of Binary Liquid Mixtures of 1,2-Dichloroethane and of trans- and cis-1,2-Dichloroethene + n-Alkanes or + 2,2,4-Trimethylpentane in the Pressure Range (0.1 to 10) MPa and at 293.15 K

Abstract

Isothermal compressibilities have been determined from density measurements of the liquid mixtures of 1,2-dichloroethane, of trans-1,2-dichloroethene, and of cis-1,2-dichloroethene + heptane, + decane, + dodecane, + tetradecane, + hexadecane, and + 2,2,4-trimethylpentane at pressures from (0.1 to 10) MPa and 293.15 K. The compressibilities were calculated from a fit of the molar volumes to a modified Tait equation. The data could also be correlated surprisingly well by a new linear p−V−T relationship suggested in the literature recently. This correlation makes it possible to judge the quality of the measurements.

Speed of Sound of 2-Methylpentane, 2,3-Dimethylpentane, and 2,2,4-Trimethylpentane from (293.15 to 373.15) K and up to 150 MPa

“…For 2,2,4-trimethylpentane, our density values were confronted with those available under pressure in the literature and the comparison shows a very good agreement between the different sets of data. Our values were compared with those obtained by Hahn et al 15 and Pá dua et al, 16 the absolute average deviation being of 0.03 % and 0.06 %, respectively.…”

Nitroxide spin exchange due to re-encounter collisions in a series of n-alkanes

“…Free volume is manifested macroscopically as the isothermal compressibility T defined as Figure 9, prepared with literature data, [59][60][61][62][63][64][65][66][67][68][69][70] shows that T is highly correlated with the Doolittle relative free volume for the three alkanes in this study.…”

“…The compressibilities in Figs. 9 and 10 for the measurement temperatures are based on exponential curve fits generated from literature compressibility data [59][60][61][62][63][64][65][66][67][68][69][70] at various temperatures. In the case of hexane, no compressibility data were found in the literature for temperatures below 273 K, which is the range in which half of the spectra for this solvent were taken.…”

Solvation Structure and Dynamics of cis- and trans-1,2 Dichloroethene Isomers in Supercritical Carbon Dioxide. A Molecular Dynamics Simulation Study.

“…Thus, a new rigid force field was developed for both DCE isomers. The main aim of developing a new force field was to reproduce the experimental dipole moment of cis -DCE and accurately predict the available thermodynamic experimental data. − To do so, a combined method including quantum chemical calculations and force field parameters optimization was employed. The cis - and trans -DCE optimized geometries were obtained by performing quantum chemical ab initio calculations at the MP2 level of theory and employing the cc-pVTZ basis set.…”

“…This procedure is based on the minimization over of the dimensionless quantity F false( normalε , normalσ false) = 1 N ∑ i = 1 N true( ρ i sim false( ε , σ false) − ρ i exp ρ i exp true) 2 where N is the number of state points, ρ i exp is the experimental density of the state i , and ρ i sim (ε,σ) is the simulated density of the state i using the parameters set (ε,σ) for all different atom types. Experimental data points at normal pressure were taken from references. − From this procedure, the ε and σ parameters of C, H, and Cl atoms of cis - and trans -DCE were obtained. These parameters are also presented in Table .…”