Thermodynamic properties of organic oxygen compounds LI. The vapour pressures of some esters and fatty acids

Low pressure carbon dioxide solubility in pure electrolyte solvents for lithium-ion batteries as a function of temperature. Measurement and prediction

“…During this work, the same methodology as already presented by Ab Manan et al [39] was used to optimise each structure and to calculate the CO 2 solubility in selected solvents, as well as in solvents containing additive salts like LiPF 6 or [C 2 mim][NTf 2 ] ionic liquid where each reported binary composition describes the liquid phase used in the COSMOthermX software. As the calculation of the gas solubility by using COSMOThermX software (version 2.1, release 01.06) requires the prior knowledge of pure compound vapour pressures of pure components, these data were taken from the literature for the CO 2 [40] and also for each studied solvent [41][42][43][44][45][46]. Vapour pressures were also estimated by generating 'energy values' by using Turbomole program [47], as already described into the literature [39,48].…”

“…The second method is to employ experimental data for pure components [40][41][42][43][44][45][46], or the constants for standard correlations derived from such data, denoted as the 'vapour value'. Here experimental p vap o ðiÞ values of the solvents studied were recalculated using an unique semi-empirical correlation, such as the following Antoine equation:…”

“…where A, B and C are empirical parameters reported in table 6, calculated from vapour pressure (p vap 0 =kPa) experimental data as a function of the temperature (T /K) from the literature [41][42][43][44][45][46].…”

The (gas + liquid) critical temperature of some ethers, esters, and ketones

“…Previously, the data base was mainly confined to values obtained by Ambrose and coworkers, (14,15) (thought to be very reliable), Sidney Young (16) (old but, in general, reliable), and older data of questionable accuracy.…”

The development of unlike induced association-site models to study the phase behaviour of aqueous mixtures comprising acetone, alkanes and alkyl carboxylic acids with the SAFT-γ Mie group contribution methodology

“…The vapour pressures and saturated liquid densities of three linear carboxylic acids (butanoic, heptanoic, and decanoic acid) [50,105,[107][108][109][110][111][112] and the excess enthalpies of mixing of the binary mixtures of n-heptane with hexanoic acid and with butanoic acid [113] are considered in the estimation of the COOH-COOH group parameters as well as the CH 3 -COOH and CH 2 -COOH cross-interaction parameters We have observed that the consideration of mixture data in the estimation procedure leads to more reliable model parameters than when pure component data alone is used, while keeping the resulting models fully predictive for the description of fluid-phase equilibria as the mixture data used correspond to single-phase properties. The estimated group parameters for the COOH group and the unlike interactions with the CH 3 and CH 2 groups are given in Tables 2 to 4, while the values of the %AAD of the properties calculated or predicted with SAFT-γ Mie from the experimental properties are provided in Table 5.…”