Abraham Model Research Articles

Development of Abraham model correlations for solute transfer into 2-ethyl-1-hexanol from both water and the gas phase based on measured solubility ratios

ABSTRACTExperimental solubilities have been determined by spectrophotometric methods for 1-chloro-4-bromobenzene, 1,4-dibromobenzene, 1,4-dichloro-2-nitrobenzene, benzoic acid, 4-nitrobenzoic acid, 3,5-dinitrobenzoic acid, 2-methoxybenzoic acid, 4-methoxybenzoic acid, 3-chlorobenzoic acid, 3,5-dinitro-2-methylbenzoic acid, 2-methylbenzoic acid, 3-methylbenzoic acid, 3,4-dichlorobenzoic acid, benzoin, 4-tert-butylbenzoic acid, 4-chlorobenzoic acid, 3,4-dimethoxybenzoic acid, 3,4,5-trimethoxybenzoic acid and o-acetoacetaniside dissolved in 2-ethyl-1-hexanol at 298.15 K. Our experimental measurements, combined with published solubility data retrieved from the published chemical and engineering literature, were used to derive Abraham model correlations for solute transfer into 2-ethyl-1-hexanol from both water and from the gas phase. The derived Abraham model correlations were found to back-calculate the measured experimental values to within ±0.12 log units (or less).

SETTING STRATEGY USING VALUE CHAIN ANALYSIS: CASE STUDY ON PT. SARASWATI GRIYA LESTARI, TBK

The purpose of this research is to discuss about the application of value chain analysis model by using Crain and Abraham (2008) model consisting of upstream and downstream analysis. The model is applied to PT Saraswati Griya Lestari, Tbk which manages three-star hotel and fivestar hotel. This research describes the value chain in the company from the upstream to the downstream side. Through the discussion of the application of the model, this study provides several alternative strategies that can be applied by the company.The research method used is case study which aims to present structured, factual, and accurate information about the object that is under study. The case study method is used to identify the value chain in the company engaging in hotel services through upstream activities up to the downstream side. This study uses SWOT analysis method to identify strategic strengths and weaknesses, as well as threats and opportunities that can be followed up by the company. This study identifies a number of strengths and weaknesses of firms based on (for example) corporate financial analysis. The results of the analysis are set forth in the IFAS and EFAS tables.Based on value chain analysis from upstream to downstream, the company allows to apply relevant strategies to the character of products and services offered by PT Saraswati Griya Lestari, Tbk. This study provides a managerial impact on the company that is under study, i.e. the company can apply the application of setting strategy to achieve company goals and can improve the components that are considered less. Keywords: downstream analysis, EFAS, IFAS, SWOT analysis, setting strategy, upstream analysis, value chain analysis

Abraham model correlations for solute transfer into benzyl alcohol from both water and the gas phase

ABSTRACTExperimental solubilities have been determined for anthracene, benzil, 2-chloroanthraquinone, 9-fluorenone, 2-hydroxybenzoic acid, 2-methoxybenzoic acid, 2-methylbenzoic acid, 3-methylbenzoic acid, phenothiazine, pyrene, and thioxanthen-9-one dissolved in benzyl alcohol at 298.15 K. The measured solubility data, combined with previously published activity coefficient and solubility data, are used to determine Abraham model correlations for solute transfer to benzyl alcohol from both water and from the gas phase. The derived Abraham model correlations were found to back-calculate the experimental partition coefficients and solubility ratios to within 0.14 log units (or less).

Abraham model correlations for enthalpies of solvation of organic solutes dissolved in methyl acetate and octane

ABSTRACTData have been assembled from the published literature on the enthalpies of solvation for 63 compounds dissolved in methyl acetate and for 67 compounds dissolved in octane. It is shown that an Abraham solvation equation can successfully correlate the experimental enthalpies of solvation in both methyl acetate and octane to within standard deviations of 2.89 and 2.15 kJ mol−1, respectively. The correlations determined in the present study provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of methyl acetate span a range of about 110 kJ mol−1.

SETTING STRATEGY AT FIVE-STAR HOTEL USING VALUE CHAIN ANALYSIS: CASE STUDY ON PT. SARASWATI GRIYA LESTARI, TBK

The purpose of this research is to discuss about the application of value chain analysis model by using Crain and Abraham (2008) model consisting of upstream and downstream analysis. The model is applied to PT Saraswati Griya Lestari, Tbk which manages five-star hotel. This research describes the value chain in the company from the upstream to the downstream side. Through the discussion of the application of the model, this study provides several alternative strategies that can be applied by the company. The research method used is case study which aims to present structured, factual, and accurate information about the object that is under study. The case study method is used to identify the value chain in the company engaging in hotel services through upstream activities up to the downstream side. This study uses SWOT analysis method to identify strategic strengths and weaknesses, as well as threats and opportunities that can be followed up by the company. This study identifies a number of strengths and weaknesses of firms based on (for example) corporate financial analysis. The results of the analysis are set forth in the IFAS and EFAS tables. Based on value chain analysis from upstream to downstream, the company allows to apply relevant strategies to the character of products and services offered by PT Saraswati Griya Lestari, Tbk. This study provides a managerial impact on the company that is under study, i.e. the company can apply the application of setting strategy to achieve company goals and can improve the components that are considered less.

Development of Abraham model IL-specific correlations for N-triethyl(octyl)ammonium bis(fluorosulfonyl)imide and 1-butyl-3-methylpyrrolidinium bis(fluorosulfonyl)imide

ABSTRACTAbraham model correlations are derived for describing gas-to-ionic liquid and water-to-ionic liquid partition coefficients from published experimental data for solutes dissolved in both N-triethyl(octyl)ammonium bis(fluorosulfonyl)imide and 1-butyl-3-methyl-pyrrolidinium bis(fluorosulfonyl)imide. Derived Abraham model correlations describe the observed partition coefficient data to within 0.13 log units. As part of the current study the existing equation coefficients for the N-triethyl(octyl)ammonium cation were updated and reported for the first time were equation coefficients for the bis(trifluorosulfonyl)imide anion.

Budesonide solubility in some non-aqueous mono-solvents at different temperatures: Measurements and mathematical correlation with Abraham model

The molar solubility of budesonide (BDS) in some non-aqueous mono-solvents was experimentally determined within the temperature ranges from 293.2 to 313.2 K and successfully correlated and back-calculated with the modified van't Hoff equation. The Abraham general solvation parameter model was used to predict the partitions and saturation solubility of BDS in the investigated mono-solvents. Furthermore, the generated molar solubility data were used to calculate the apparent thermodynamic parameters of the dissolution process of BDS in all solvents according to van't Hoff and Gibbs equations and the derived values were correlated using Abraham solvation parameters.

Determination of Abraham model solute descriptors for o-acetoacetanisidide based on experimental solubility data in organic mono-solvents

ABSTRACTSpectrophotometric methods were used to measure the mole fraction solubility of o-acetoacetanisidide dissolved in 13 alcohol solvents (ethanol, 1-propanol, 1-butanol, 1-pentanol, 1-hexanol, 1-heptanol, 2-propanol, 2-butanol, 2-methyl-1-propanol, 2-methyl-2-propanol, 2-methyl-2-butanol, 3-methyl-1-butanol and 4-methyl-2-pentanol), in 3 dialkyl ether solvents (diisopropyl ether, dibutyl ether and methyl tert-butyl ether), in 6 alkyl alkanoate solvents (methyl acetate, ethyl acetate, propyl acetate, butyl acetate, pentyl acetate and methyl butyrate) and in 1 alkanenitrile solvent (propanenitrile) at 298.15 K. Solute descriptors were calculated for o-acetoacetanisidide by analysing the measured solubility data in accordance with the Abraham solvation parameter model. The calculated solute descriptors describe the observed solubility data to within 0.099 log units.

Infinite dilution activity coefficients and gas-to-liquid partition coefficients of organic solutes dissolved in 1-sec-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and in 1-tert-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide

ABSTRACTInverse gas chromatography was used to measure infinite dilution activity coefficients and gas-to-liquid partition coefficients for 48 organic solute probes in either 1-sec-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide or 1-tert-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide in the temperature range from 323.15 to 373.15 K. Partial molar excess enthalpies of solution were calculated from the variation of the infinite dilution activity coefficients with temperature. Abraham model correlations were also derived from the experimental partition coefficient data. The derived Abraham model correlations describe the observed partition coefficients to within 0.11 log units.

Determination of Abraham model solute descriptors for 4-tert-butylbenzoic acid from experimental solubility data in organic mono-solvents

ABSTRACTMole fraction solubilities are determined at 298 K for 4-tert-butylbenzoic acid dissolved in 11 different alcohols (1-butanol, 2-butanol, ethanol, 1-heptanol, 1-hexanol, 2-methyl-1-propanol, 2-methyl-2-propanol, 3-methyl-1-butanol, 1-pentanol, 1-propanol, and 2-propanol), in three different alkoxyalcohols (2-butoxyethanol, 2-ethoxyethanol, and 2-methoxyethanol), in five different alkyl alkanoates (butyl acetate, ethyl acetate, methyl acetate, pentyl acetate, and propyl acetate), in one cyclic ether (1,4-dioxane) and in two different alkanenitriles (acetonitrile and propanenitrile). Results of the experimental solubilities are used to calculate Abraham model solute descriptors for the monomeric form of 4-tert-butylbenzoic acid. The calculated Abraham model solute descriptors back-calculated the observed solubility data to within 0.079 log units.

Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements

Abstract Infinite dilution activity coefficients were measured for 32 liquid organic solutes dissolved in pentyl acetate at 298.15 K. The organic solutes included both saturated (hexane through decane, cyclohexane) and unsaturated hydrocarbons (1-hexene, 1-heptene, cyclohexene, 1-octyne, 1,7-octadiene), several substituted benzene derivatives (benzene, methylbenzene, ethylbenzene, propylbenzene, 1,3-dimethylbenzene, 1-dimethylbenzene, fluorobenzene, bromobenzene), four haloalkanes (trichloromethane, 1-chlorobutane, 1,2-dichloropropane, isopropyl bromide) and three alcohols (ethanol, 1-propanol, 2-propanol), as well six miscellaneous organic compounds (acetonitrile, ethyl acetate, tetrahydrofuran, 1,4-dioxane, propanone, nitromethane). Mole fraction solubilities were also determined for 10 crystalline nonelectrolyte organic solutes dissolved in pentyl acetate. Results of the experimental measurements were used to derive Abraham model correlations for describing thermodynamic properties of solute transfer into pentyl acetate. The derived Abraham model correlations mathematically described the observed data to within 0.12 log units (or less).

Calculation of the Abraham model solute descriptors for the pharmaceutical compound acipimox based on experimental solubility data

ABSTRACTAbraham model solute descriptors are calculated for the pharmaceutical compound acipimox based on experimental solubility data retrieved from the published literature. The calculated solute descriptors mathematically describe the solubility behaviour of acipimox in methanol, acetone, acetonitrile mono-solvents and in binary aqueous-methanol solvent mixtures, to within a standard error of 0.06 log units. The calculated solute descriptors can be used to predict the solubility of acipimox in additional alcohol, alkyl ether, alkyl alkanoates, alkanenitrile and alkoxyalcohol solvents.

Determination of Abraham Model Correlations for Solute Transfer into Propyl Acetate Based on Experimental Activity Coefficient and Solubility Data

Experimental infinite dilution activity coefficients, gas-to-liquid partition coefficients, and molar solubility data have been measured for numerous organic solutes dissolved in propyl acetate. Results of our experimental measurements, combined with published solubility data retrieved from the published literature, have been used to derive Abraham model correlations for describing solute transfer into propyl acetate. The derived Abraham model correlations describe the experimental data to within 0.11 log10 units. Calculation of Abraham model solute descriptors for boscalid was illustrated using our derived solute transfer correlations into propyl acetate. Predictions using the calculated solute descriptors indicate that boscalid would show significant partitioning into the skin and fat tissues in the body, and would exhibit considerable baseline toxicity towards the eight aquatic organisms (five fish species and three water flea species).

Infinite Dilution Activity Coefficients and Gas-to-Liquid Partition Coefficients of Organic Solutes Dissolved in 1-Benzylpyridinium Bis(Trifluoromethylsulfonyl)Imide and 1-Cyclohexylmethyl-1-Methylpyrrolidinium Bis(Trifluoromethylsulfonyl)Imide

Infinite dilution activity coefficients and gas-to-ionic liquid partition coefficients were measured for a chemically diverse set of 48 or more organic solute probes dissolved in the ionic liquids 1-benzylpyridinium bis(trifluoromethylsulfonyl)imide ([BzPy][Tf2N]) and 1-cyclohexylmethyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([ChxmPyrr][Tf2N]) in the temperature range from 323.15 to 373.15 K using inverse gas chromatography. Selectivities and capacities for different separation problems were calculated from the measured chromatographic data. The measured partition coefficients were correlated using mathematical equations based on the Abraham general solvation parameter model. The derived Abraham model correlations back-calculated the observed partition coefficients to within 0.12 log10 units.

Abraham model correlations for describing the solubilising character of 3-Methoxy-1-butanol and 1-tert-Butoxy-2-propanol solvents

ABSTRACTExperimental solubilities are measured for 18 crystalline organic nonelectrolyte solutes dissolved in 3-methoxy-1-butanol and for 23 crystalline organic nonelectrolyte solutes dissolved in 1-tert-butoxy-2-propanol. The measured experimental data, combined with published literature data, are used to determine Abraham model correlations for the two alkoxyalcohol solvents. The derived Abraham model correlations back-calculated the observed solubilities to within 0.12 log units.

Updated Abraham model correlations for enthalpies of solvation of organic solutes dissolved in benzene and acetonitrile

ABSTRACTA search of the published chemical and engineering literature found enthalpy of solution data for an additional 104 and 49 organic compounds dissolved in benzene and acetonitrile, respectively. Standard thermodynamic relationships were used to convert the experimental enthalpy of solution data, ΔHsolv, to enthalpies of solvation, ΔHsolv. Updated Abraham model correlations were derived for describing gas-to-benzene and gas-to-acetonitrile enthalpies of solvation by combining the 104 and 49 additional values to existing benzene and acetonitrile ΔHsolv databases. The updated Abraham model correlations for benzene and acetonitrile described the observed ΔHsolv values to within overall standard deviations of less than 3.4 kJ mol−1.

Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K

A gas chromatographic headspace analysis method was used to experimentally determine gas-to-liquid partition coefficients and infinite dilution activity coefficients for 29 liquid organic solutes dissolved in triethylene glycol at 298.15 K. Solubilities were also determined at 298.15 K for 23 crystalline nonelectrolyte organic compounds in triethylene glycol based on spectroscopic absorbance measurements. The experimental results of the headspace chromatographic and spectroscopic solubility measurements were converted to gas-to-triethylene glycol and water-to-triethylene glycol partition coefficients, and molar solubility ratios using standard thermodynamic relationships. Expressions were derived for solute transfer into triethylene glycol by combining our measured experimental values with published literature data. Mathematical correlations based on the Abraham model describe the observed partition coefficient and solubility data to within 0.16 log10 units (or less).

Development of Abraham model correlations for describing the transfer of molecular solutes into propanenitrile and butanenitrile from water and from the gas phase

ABSTRACTExperimental solubilities were measured for 20 crystalline organic solutes dissolved in propanenitrile and for 13 crystalline organic solutes dissolved in butanenitrile at 298.15 K. Infinite dilution activity coefficient data for solutes dissolved in propanenitrile and butanenitrile have been compiled from the published chemical and engineering literature and converted into gas-to-liquid partition coefficients and water-to-organic solvent partition coefficients through standard thermodynamic relationships. Abraham model correlations were developed for describing solute transfer into both propanenitrile and butanenitrile by combining our measured solubility data with the partition coefficients that we calculated from the published activity coefficient data. The derived Abraham model correlations were found to back-calculate the observed partition coefficients and molar solubility data to within 0.14 log units.

Study of benzyl- or cyclohexyl-functionalized ionic liquids using inverse gas chromatography

Inverse gas-liquid chromatography has been used to measure infinite dilution activity coefficients and gas-to-ionic liquid partition coefficients for a chemically diverse set of organic solutes dissolved in 1-benzyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, 1-benzyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide, 1-cyclohexylmethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, and N-cyclohexylmethylpyridinium bis(trifluoromethylsulfonyl)imide ionic liquids in the temperature range from 323.15K to 373.15K. The measured experimental data were extrapolated to 298.15K and the resulting values correlated mathematically with the Abraham solvation parameter model. The derived Abraham model correlations rigorously describe the experimental partition coefficient data to within 0.14 (or fewer) log units.

Updated Abraham model correlations for correlating solute transfer into dry butanone and dry cyclohexanone solvents

ABSTRACTUpdated Abraham solvation parameter model correlations are derived for describing the partitioning and solubility behaviour of organic nonelectrolyte solutes and inorganic gases in both anhydrous butanone and cyclohexanone solvents. The butanone and cyclohexanone correlations are based on data sets that contain 103 and 72 experimental data points, respectively. The derived correlations for butanone describe the experimental partitioning and solubility behaviour to within a standard deviation of 0.145 log units. A slightly smaller standard deviation of 0.135 was observed between the experimental and back-calculated values for the cyclohexanone solvent correlation equations.