A new approach for the estimation of sublimation enthalpies and vapor pressures of crystalline benzene derivatives

Prediction of enthalpy and standard Gibbs energy of vaporization of haloaromatics from atomic properties

“…In a previous study reporting a new method for estimating vapor pressures and enthalpies of sublimation of substituted benzenes no significant intramolecular interactions were detected between halogen atoms (Monte and Almeida, 2013). However ortho effects between halogen atoms and hydroxyl, nitro, amido and amino groups were found and taken into account in the proposed estimation equations.…”

“…In the previous study referred to above (Monte and Almeida, 2013), several ortho interactions were identified but no significant interactions were detected between halogen atoms or between these and methyl substituent. This was also confirmed in the present study as may be observed comparing the experimental and estimated results presented in Table 2.…”

The influence of the halogen atoms and acetyl group on vapour pressures and related properties of the p -haloacetophenones

“…Our research group has been developing equations correlating thermodynamic properties of sublimation and vaporisation of organic compounds for a period of time [1][2][3][4][5][6][7][8][9]. These correlations are very useful to test the internal coherency of the experimental results and to predict results for compounds not studied experimentally.…”

“…Some of these correlations include the temperature of fusion and describe accurately vapour pressures of several para substituted benzoic acids, methyl benzoates and phenols [5][6][7]. More recently [8], it was proposed a new method for estimating vapour pressures and enthalpies of sublimation of substituted benzenes that may be applied to 30 different substituents attached to the benzene ring in different positions. In order to extend this database to other benzene derivatives, reported results on other substituted benzenes have been currently collected but some common constituent groups are still missing.…”

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 5–6) and the discipline

“…Then, Monte and Almeida [173] suggested a new approach for the calculation of sublimation enthalpies and vapor pressures of substituted benzenes. The calculated results were compared to the experimental results.…”