Fractionation Process of Essential Oils by Batch Distillation

Almeida, Rafael Nolibos; Soares, Rafael de Pelegrini; Cassel, Eduardo

doi:10.1590/0104-6632.20180353s20170216

Cited by 15 publications

(10 citation statements)

References 43 publications

(54 reference statements)

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“…For these compounds, the experimental values presented are mostly at room temperature (293.15 or 298.15 K). Estimated values from correlations and predictive models are also available at these sources, but as discussed by Almeida et al [45], at low temperatures the error of such models increases and should only be used when no experimental data is available. At the NIST database, a few Antoine constants are available at higher temperature ranges (camphor, carvone, carvacrol, eugenol, menthol) and only α‐pinene presents Antoine constants for the same temperature range.…”

Section: Resultsmentioning

confidence: 99%

Permeability coefficients and vapour pressure determination for fragrance materials

Almeida

Hartz

Costa

et al. 2021

Intern J of Cosmetic Sci

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Objective This study aims to correlate new experimental data relevant to the description of the combined evaporation/permeation process of a perfume applied onto the skin. Methods The vapour pressure data were measured by thermogravimetric analysis (TG‐DTA). The Antoine constants and the Clarke and Glew parameters were determined for the same set of fragrance molecules to describe its low vapour pressures at new temperature ranges. The permeability coefficient of a set of 14 fragrance molecules in ethanolic solution was determined by Franz diffusion cell experiments, using porcine skin. The samples were analysed by gas chromatography with a flame ionization detector (GC/FID) and high‐performance liquid chromatography with UV visible detector (HPLC/UV). A QSAR model was proposed to correlate the experimental data. Results The Antoine constants were determined and presented low standard deviations. The Clarke and Glew physically significant parameters were obtained along with its statistical analysis. The fitting is good since the magnitude order is in accordance with the literature, associated with the low correlation between the estimated parameters and low standard deviations. The presented correlation, based on a mixture using only ethanol as solvent, showed better results than previous QSAR models with a standard relative deviation (σr) of 0.190, a standard error (SE) of 0.397 and a determination coefficient (R2) of 0.7786. Conclusion The dataset is still small compared to larger and more general QSAR models; however, it is much more specific as to the type of solvent and class of materials studied. This work represents an advance for the modelling of the perfume diffusion process since it specifies important properties that until then had been treated in a more general way.

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Section: Resultsmentioning

confidence: 99%

Permeability coefficients and vapour pressure determination for fragrance materials

Almeida

Hartz

Costa

et al. 2021

Intern J of Cosmetic Sci

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“…This technique has been extensively used in experimental and simulation studies to fractionate mixtures containing essential oils and monoterpenes such as the combination of supercritical CO2 and vacuum distillation for the fractionation of bergamot oil (0.35-0.4 kPa, 298-338 K, recovery oxygenated compounds > 85%) [11]. The separation of essential oil constituents by batch vacuum distillation to the recovery of a 98.89% eucalyptol fraction from E. globulus and a 98.53% citronellal fraction from E. citriodora (18 trays, column holdup of 5%, 10 kPa, reflux ratio = 8) [12]. The fractionation of citronella (Cymbopogon winterianus) essential oil and concentrated orange oil phase by batch vacuum distillation (0.1 -2 kPa) has also been reported with a high efficiency affording complete separation of limonene, with a rich citronellal fraction and stream constituted mainly by citronellol and geraniol [13].…”

Section: Introductionmentioning

confidence: 99%

Separation of carvone by batch distillation from the mixture obtained from limonene oxidation

Becerra

Villa

2021

Rev.Fac.Ing.Univ.Antioquia

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Limonene is the main constituent of citrus oils whose oxidation produces a set of fine chemical compounds such as carvone, carveol, and limonene 1,2-epoxide. This contribution reports the results of the experimental evaluation and computational simulation of carvone separation by fractional distillation from the reaction mixture. Carvone was obtained from limonene oxidation over a perchlorinated iron phthalocyanine supported on modified silica catalyst (FePcCl16-NH2-SiO2) and t-butyl hydroperoxide (TBHP) as oxidant. Both experimental and simulation results support that fractional distillation (in batch and continuous) is a suitable technique for concentrating carvone. However, in the presence of water, the formation of immiscible L-L phases makes the experimental separation of carvone more difficult. Simulation results of the batch distillation incorporating the NRTL-RK thermodynamic model indicate that if water, acetone, and t-butanol are previously removed from the reaction mixture, carvone composition can be enriched in the reboiler from 4% up to 50%, or around 86.5% if the removal is in a third distillate cut under vacuum conditions.

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“…Cetti et al 8 used COSMO-RS to evaluate phase equilibria of ionic liquids containing perfume raw materials obtaining good agreement between calculated and experimental information. Almeida et al 29 used COSMO-SAC to model the fractionation process of essential oils by batch distillation.…”

Section: Introductionmentioning

confidence: 99%

Predicting VLE and Odor Intensity of Mixtures Containing Fragrances with COSMO-SAC

Xavier

Staudt

Soares

2020

Ind. Eng. Chem. Res.

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In this study, vapor–liquid equilibria (VLE) of binary, ternary, and quaternary systems containing fragrances were predicted using COSMO-SAC. A model variant including multiple energies for the description of different hydrogen bonds (alcohol–alcohol, alcohol–ketone, alcohol–ether) was used. Based on equilibrium vapor compositions, odor intensity, and character of fragrance mixtures were calculated using Stevens’ power law for olfaction intensity scale and stronger component model for quality perception. Very good agreement between predicted and measured data was obtained with COSMO-SAC. Model predictions were similar to UNIFAC outcomes, but without using any binary interaction parameter. Based on these results, this study also indicates the possibility to use COSMO-SAC to predict VLE in mixtures that contain fragrances with missing UNIFAC parameters.

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Fractionation Process of Essential Oils by Batch Distillation

Cited by 15 publications

References 43 publications

Permeability coefficients and vapour pressure determination for fragrance materials

Permeability coefficients and vapour pressure determination for fragrance materials

Separation of carvone by batch distillation from the mixture obtained from limonene oxidation

Predicting VLE and Odor Intensity of Mixtures Containing Fragrances with COSMO-SAC

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