Christina Mintz

University of North Texas, Denton, TX, United States

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Publications (16)32.36 Total impact

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    ABSTRACT: Data have been assembled from the published literature on the enthalpies of solvation for 74 compounds dissolved in acetonitrile and for 81 compounds dissolved in acetone. It is shown that an Abraham solvation equation can be used to correlate the experimental enthalpies of solvation in acetonitrile and acetone to within standard deviations of 2.17 and 2.72 kJ/mole, respectively. The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of acetonitrile span a range of about 90 kJ/mole. Mathematical correlations have also been derived for predicting the enthalpies of solvation in both solvents based on the Goss modified version of the Abraham model. Expressions based on this latter model were found to correlate the experimental enthalpies of solvation to within an overall average standard deviation of 2.52 kJ/mole for the two solvents studied.
    Thermochimica Acta 02/2009; 484:65-69. DOI:10.1016/j.tca.2008.11.015 · 2.11 Impact Factor
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    ABSTRACT: Data have been assembled from the published literature on the enthalpies of solvation for 159 compounds dissolved in N,N-dimethylformamide and for 84 compounds dissolved in tert-butanol. It is shown that an Abraham solvation equation can be used to correlate the experimental enthalpies of solvation in N,N-dimethylformamide and tert-butanol to within standard deviations of 3.08 kJ/mol and 2.48 kJ/mol, respectively. The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of N,N-dimethylformamide span a range of about 108 kJ/mol. Mathematical correlations have also been derived for predicting the enthalpies of solvation in both solvents based on the Goss modified version of the Abraham model. Expressions based on this latter model were found to correlate the experimental enthalpies of solvation to within an overall average standard deviation of 2.82 kJ/mol for the two solvents studied.
    Journal of Molecular Liquids 01/2009; 144(1-2):23-31. DOI:10.1016/j.molliq.2008.09.002 · 2.08 Impact Factor
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    ABSTRACT: Many previous attempts (e.g., the Meyer-Overton hypothesis) to provide a single set of physical or chemical characteristics that accurately predict anesthetic potency have failed. A finding of a general predictive correlation would support the notion of a unitary theory of narcosis. Using the Abraham solvation parameter model, the minimum alveolar concentration, MAC, of 148 varied anesthetic agents can be fitted to a linear equation in log (1/MAC) with R(2) = 0.985 and a standard deviation, SD = 0.192 log units. Division of the 148 compounds into a training set and a test set shows that log (1/MAC) values can be predicted with no bias and with SD = 0.20 log units. The two main factors that determine MAC values are compound size and compound hydrogen bond acidity, both of which increase anesthetic activity. Shape has little or no effect on anesthetic activity. Our observations support a unitary theory of narcosis by inhalation anesthetics. A two-stage mechanism for inhalation anesthesia accounts for the observed structural effects of anesthetics. In this mechanism, the first main step is transfer of the anesthetic to the site of action, and the second step is interaction of the anesthetic with a receptor(s).
    Journal of Pharmaceutical Sciences 07/2008; 97(6):2373-84. DOI:10.1002/jps.21150 · 3.01 Impact Factor
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    ABSTRACT: Data have been assembled from the published literature on the enthalpies of solvation for 68 compounds dissolved in dibutyl ether and for 79 compounds dissolved in ethyl acetate. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental enthalpies of solvation in dibutyl ether and ethyl acetate to within standard deviations of 1.88 and 2.16 kJ/mol, respectively. The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of ethyl acetate span a range of about 71 kJ/mol. Mathematical correlations have also been derived for predicting the enthalpies of solvation in dibutyl ether, ethyl acetate, water and 15 additional organic solvents based on the Goss modified version of the Abraham model. Expressions based on this latter model were found to correlate the experimental enthalpies of solvation to within an overall average standard deviation of 2.29 kJ/mol for the 18 solvents studied.
    Thermochimica Acta 04/2008; 470(1-2-470):67-76. DOI:10.1016/j.tca.2008.02.001 · 2.11 Impact Factor
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    ABSTRACT: Data have been assembled from the published literature on the enthalpies of solvation for more than 100 compounds dissolved in methanol, ethanol, and 1-butanol. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental enthalpies of solvation to within Standard Deviations (SDs) of 2.70 kJ/mol (methanol), 2.53 kJ/mol (ethanol), and 2.34 kJ/mol (1-butanol). The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of methanol span a range of about 105 kJ/mol. Division of the experimental values into a training set and a test set shows that there is no bias in predictions, and that the predictive capability of the correlations is better than 3.0 kJ/mol.
    QSAR & Combinatorial Science 12/2007; 27(5):627 - 635. DOI:10.1002/qsar.200730128 · 1.55 Impact Factor
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    ABSTRACT: Published gas-to-Leonardite humic acid partition coefficient data, measured at a relative humidity of 98% and at 278.15, 288.15, 298.15, 308.15, and 318.15 K, were correlated with the Abraham solvation parameter model. The five derived temperature-specific correlations described the observed partition coefficient data to within an overall standard deviation of 0.33 log units. A method was devised for combining experimental partition coefficients measured at different temperatures into a single regression correlation. The proposed method described the 664 experimental partition coefficients, which covered the 278.15–348.15 K temperature interval, to within a standard deviation of 0.33 log units.
    QSAR & Combinatorial Science 10/2007; 27(4):483 - 491. DOI:10.1002/qsar.200730087 · 1.55 Impact Factor
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    ABSTRACT: Enthalpy of solvation data have been compiled from the published literature for more than 80 solutes dissolved in chloroform and 1,2-dichloromethane. Mathematical correlations based on the Abraham general solvation parameter model are developed for describing the experimental solvation enthalpies to within standard deviations of 2.10 kJ/mol (chloroform) and 1.72 kJ/mol (1,2-dichloroethane). Division of the measured values into a training set and a test set shows that there is no bias in predictions, and that the estimative capability of the correlations is better than 2.5 kJ/mol.
    Fluid Phase Equilibria 09/2007; 258(2):191-198. DOI:10.1016/j.fluid.2007.06.016 · 2.24 Impact Factor
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    ABSTRACT: Data have been assembled from the published literature on the enthalpies of solvation for more than 100 compounds in dimethyl sulfoxide and propylene carbonate. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 2.80 and 2.61 kJ/mol for dimethyl sulfoxide and propylene carbonate, respectively. The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298 K, which in the case of dimethyl sulfoxide span a range of about 92 kJ/mol. Division of the experimental values into a training set and a test set shows that there is no bias in predictions, and that the predictive capability of the correlations is better than 3.6 kJ/mol.
    Thermochimica Acta 07/2007; 459(1-2):17-25. DOI:10.1016/j.tca.2007.04.005 · 2.11 Impact Factor
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    ABSTRACT: Data have been assembled from the published literature on the enthalpies of solvation for more than 100 compounds in toluene and carbon tetrachloride. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 2.19 and 2.070kJ⋅mol−1 for toluene and carbon tetrachloride, respectively. The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data at 298K that in the case of carbon tetrachloride span a range of 105 kJ⋅mol−1. Division of the experimental values into a training set and a test set shows that there is no bias in the predictions, and that the predictive capability of the correlations is better than 2.5kJ⋅mol−1.
    Journal of Solution Chemistry 06/2007; 36(8):947-966. DOI:10.1007/s10953-007-9163-0 · 1.08 Impact Factor
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    ABSTRACT: Data have been assembled from the published literature on the enthalpies of solvation for gaseous solutes dissolved in the linear alkane solvents, pentane through hexadecane. A total of more than 500 experimental data points were compiled. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies of 118 solutes in hexane at 298 K to within a standard deviation of 1.82 kJ/mol for a dataset that spans a range of 89 kJ/mol. Division of the experimental values into a training set and test set shows that there is no bias in predictions, and that the predictive ability of the hexane solvent correlation is better than 2 kJ/mol. The 500+experimental values were combined into a single dataset and used to derive a generic alkane Abraham model correlation equation that predicted the enthalpies of solvation of gaseous solutes in linear alkane solvents to within a standard deviation of 1.82 kJ/mol, which was comparable in predictive accuracy to the solvent-specific Abraham correlation equations derived for hexane (1.82 kJ/mol), heptane (1.85 kJ/mol), and hexadecane (1.84 kJ/mol).
    QSAR & Combinatorial Science 06/2007; 27(2):179 - 186. DOI:10.1002/qsar.200730040 · 1.55 Impact Factor
  • Christina Mintz, William E. Acree
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    ABSTRACT: Gas-to-room temperature ionic liquid (RTIL) and water-to-RTIL partition coefficients have been calculated for a series of solutes from published experimental infinite dilution activity coefficient data. The calculated partition coefficients are correlated with the Abraham solvation parameter model. The derived correlations are able to describe the gas-to-RTIL partitioning behavior and infinite dilution activity coefficients of organic and gaseous solutes in 1-methyl-3-ethylimidazolium ethylsulfate and 1-butyl-3-methylimidazolium tetrafluoroborate to better than 0.11 log units.
    Physics and Chemistry of Liquids 06/2007; 45(3-3):241-249. DOI:10.1080/00319100701229258 · 0.52 Impact Factor
  • Christina Mintz, William E. Acree
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    ABSTRACT: The characteristic molecular volume parameter suggested by Palatinus et al. [J. Phys. Org. Chem., DOI: 10.1002/poc.1065] is used in predicting the enthalpies of vaporization of 41 branched acyclic alkanes. Calculations provide one additional example illustrating where the use of the Palatinus et al. characteristic molecular volume parameter over the Abraham-McGowan molecular volume parameter led to a better mathematical description/description of thermodynamic and/or physical property data for branched acyclic alkanes. Copyright © 2007 John Wiley & Sons, Ltd.
    Journal of Physical Organic Chemistry 05/2007; 20(5). DOI:10.1002/poc.1153 · 1.23 Impact Factor
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    ABSTRACT: Data have been assembled from the published literature on the enthalpies of solvation for more than 100 compounds in heptane, hexadecane, cyclohexane, and benzene. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 1.85 kJ/mol (heptane), 1.84 kJ/mol (hexadecane), 1.66 kJ/mol (cyclohexane), and 2.08 kJ/mol (benzene). The derived correlations provide very accurate mathematical descriptions of the measured enthalpy of solvation data, which in the case of benzene span a range of 111 kJ/mol. Division of the experimental values into a training set and a test set shows that there is no bias in predictions, and that the predictive capability of the correlations is better than 2.63 kJ/mol.
    QSAR & Combinatorial Science 04/2007; 26(8):881 - 888. DOI:10.1002/qsar.200630152 · 1.55 Impact Factor
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    ABSTRACT: Data have been assembled on the enthalpies of solvation of 373 compounds in water and 138 compounds in 1-octanol. It is shown that an Abraham solvation equation with five descriptors can be used to correlate the experimental solvation enthalpies to within standard deviations of 3.68 kJ/mol (water) and 2.66 kJ/mol (1-octanol). The derived correlations provide very accurate mathematical descriptions of the observed enthalpies of solvation, which in the case of water span a range of 150 kJ/mol. Division of the experimental values into a training set and a test set shows that there is no bias in predictions and that the predictive capability of the correlations is better than 4 kJ/mol.
    Journal of Chemical Information and Modeling 01/2007; 47(1):115-21. DOI:10.1021/ci600402n · 4.07 Impact Factor
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    ABSTRACT: The Abraham solvation parameter model is used to construct mathematical correlations for describing the minimum inhibitory concentration of organic compounds for growth inhibition toward Porphyromonas gingivalis, Selenomonas artemidis, and Streptococcus sorbrinius. The derived mathematical correlations describe the observed published inhibitory data to within an overall average standard deviation of approximately 0.30 log units. A principal component analysis, shows that the derived equations for the three growth inhibitions are quite close to each other, are near to some, but not to all, equations for aqueous toxicity toward various organisms, and are quite far from most equations for water to solvent partition. A further analysis suggests that the three growth inhibition systems behave as though a solute is transferred from water to an environment that is still quite water-like.
    QSAR & Combinatorial Science 10/2006; 25(10). DOI:10.1002/qsar.200630011 · 1.55 Impact Factor
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    ABSTRACT: A polemic is presented in regards to a recent paper by Laffort and Héricourt [J. Chem. Inf. Model. 2006, 46, 1723-1734].
    Journal of Chemical Information and Modeling 09/2006; 46(5):1879-81. DOI:10.1021/ci600254x · 4.07 Impact Factor