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4-Nitrobenzoic Acid

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Yanting Zhang – One of the best experts on this subject based on the ideXlab platform.

  • Solubility of 3-methyl-4-Nitrobenzoic Acid in binary solvent mixtures of {(1,4-dioxane, N-methyl-2-pyrrolidone, N,N-dimethylformamide) + methanol} from T = (283.15 to 318.15) K: Experimental determination and thermodynamic modelling
    The Journal of Chemical Thermodynamics, 2017
    Co-Authors: Yünan Qin, Li Bai, Yü Kang, Yanting Zhang

    Abstract:

    Abstract The solubility of 3-methyl-4-Nitrobenzoic Acid (MNBA) in binary (1,4-dioxane + methanol), (N-methyl-2-pyrrolidone (NMP) + methanol) and (N,N-dimethylformamide (DMF) + methanol) solvent mixtures were investigated by the isothermal dissolution equilibrium method under atmospheric pressure. The studies were performed at different mass fractions of 1,4-dioxane, DMF or NMP ranging from 0.1 to 0.9 at temperature T = (283.15 to 318.15) K. The solubility of MNBA in mixed solutions increased with increasing temperature and mass fraction of 1,4-dioxane, DMF or NMP for the three systems including (1,4-dioxane + methanol), (NMP + methanol) and (DMF + methanol). At the same mass fraction of 1,4-dioxane, DMF or NMP and temperature, the solubility of MNBA was greater in (DMF + methanol) than in the other mixed solvents. The obtained solubility data were correlated with Jouyban-Acree model, van’t Hoff-Jouyban-Acree model, modified Apelblat-Jouyban-Acree model, Ma model, Sun model and CNIBS/R-K model. The largest values of relative average deviations (RAD) and the root-mean-square deviations (RMSD) between the experimental and calculated solubility were 4.62 × 10−2 and 2.41 × 10−3, respectively. The calculated solubility with the six models agreed well with the experimental results. On the basis of the solubility obtained, the standard dissolution enthalpy of the dissolution process was calculated. Dissolution of MNBA in these mixed solvents was an endothermic process. The experimental solubility and the models in this study could be helpful in purifying the crude MNBA.

  • solubility determination and thermodynamic modeling of 3 methyl 4 nitrobenzoic Acid in twelve organic solvents from t 283 15 318 15 k and mixing properties of solutions
    The Journal of Chemical Thermodynamics, 2016
    Co-Authors: Xiaolu Zhang, Yanting Zhang

    Abstract:

    Abstract Solubilities of 3-methyl-4-Nitrobenzoic Acid in twelve organic solvents of ethanol, isopropanol, n-propanol, n-butanol, methanol, ethyl acetate, toluene, acetone, acetonitrile, 1,4-dioxane, N-methyl-2-pyrrolidone and N,N-dimethylformamide were determined experimentally by using the isothermal saturation method over a temperature range from (283.15–318.15) K under 101.1 kPa. The solubilities of 3-methyl-4-Nitrobenzoic Acid in each solvent increased with the increase in temperature. In general, the solubility obeyed the following order from high to low in different solvents: (N,N-dimethylformamide, N-methyl-2-pyrrolidone) > 1,4-dioxane > acetone > toluene > ethyl acetate > isopropanol > (methanol, ethanol, n-propanol, n-butanol) > acetonitrile. The experimental solubility data of 3-methyl-4-Nitrobenzoic Acid in the selected solvents were correlated by the modified Apelblat equation, λh equation, Wilson model and NRTL model. The maximum values of root-mean-square deviation (RMSD) and relative average deviation (RAD) were 13.69 × 10−4 and 1.18%, respectively. Generally, the four thermodynamic models were all acceptable for the systems of 3-methyl-4-Nitrobenzoic Acid in these solvents. In addition, the mixing Gibbs energy, mixing enthalpy, mixing entropy, activity coefficient at infinitesimal concentration ( γ 1 ∞ ) and reduced excess enthalpy ( H 1 E, ∞ ) were calculated. The dissolution process of 3-methyl-4-Nitrobenzoic Acid in the solvents was spontaneous and endothermic. The obtained solubility and thermodynamic studies would be very helpful for optimizing the purification process of 3-methyl-4-Nitrobenzoic Acid.

  • Solubility determination and thermodynamic modeling of 3-methyl-4-Nitrobenzoic Acid in twelve organic solvents from T = (283.15–318.15) K and mixing properties of solutions
    The Journal of Chemical Thermodynamics, 2016
    Co-Authors: Xiaolu Zhang, Yanting Zhang

    Abstract:

    Abstract Solubilities of 3-methyl-4-Nitrobenzoic Acid in twelve organic solvents of ethanol, isopropanol, n-propanol, n-butanol, methanol, ethyl acetate, toluene, acetone, acetonitrile, 1,4-dioxane, N-methyl-2-pyrrolidone and N,N-dimethylformamide were determined experimentally by using the isothermal saturation method over a temperature range from (283.15–318.15) K under 101.1 kPa. The solubilities of 3-methyl-4-Nitrobenzoic Acid in each solvent increased with the increase in temperature. In general, the solubility obeyed the following order from high to low in different solvents: (N,N-dimethylformamide, N-methyl-2-pyrrolidone) > 1,4-dioxane > acetone > toluene > ethyl acetate > isopropanol > (methanol, ethanol, n-propanol, n-butanol) > acetonitrile. The experimental solubility data of 3-methyl-4-Nitrobenzoic Acid in the selected solvents were correlated by the modified Apelblat equation, λh equation, Wilson model and NRTL model. The maximum values of root-mean-square deviation (RMSD) and relative average deviation (RAD) were 13.69 × 10−4 and 1.18%, respectively. Generally, the four thermodynamic models were all acceptable for the systems of 3-methyl-4-Nitrobenzoic Acid in these solvents. In addition, the mixing Gibbs energy, mixing enthalpy, mixing entropy, activity coefficient at infinitesimal concentration ( γ 1 ∞ ) and reduced excess enthalpy ( H 1 E, ∞ ) were calculated. The dissolution process of 3-methyl-4-Nitrobenzoic Acid in the solvents was spontaneous and endothermic. The obtained solubility and thermodynamic studies would be very helpful for optimizing the purification process of 3-methyl-4-Nitrobenzoic Acid.

Xiaolu Zhang – One of the best experts on this subject based on the ideXlab platform.

  • Construction and Application of a Ternary Solid–Liquid Phase Diagram of 3-Methyl-4-Nitrobenzoic Acid and 3-Methyl-2-nitrobenzoic Acid in Methanol and Acetone
    Journal of Chemical & Engineering Data, 2020
    Co-Authors: Maolin Ren, Xiaolu Zhang

    Abstract:

    A ternary system solid–liquid equilibrium phase diagram is very useful to design industrial separation and purification operation. The ternary phase equilibrium for 3-methyl-4-Nitrobenzoic Acid (4,…

  • solubility determination and thermodynamic modeling of 3 methyl 4 nitrobenzoic Acid in twelve organic solvents from t 283 15 318 15 k and mixing properties of solutions
    The Journal of Chemical Thermodynamics, 2016
    Co-Authors: Xiaolu Zhang, Yanting Zhang

    Abstract:

    Abstract Solubilities of 3-methyl-4-Nitrobenzoic Acid in twelve organic solvents of ethanol, isopropanol, n-propanol, n-butanol, methanol, ethyl acetate, toluene, acetone, acetonitrile, 1,4-dioxane, N-methyl-2-pyrrolidone and N,N-dimethylformamide were determined experimentally by using the isothermal saturation method over a temperature range from (283.15–318.15) K under 101.1 kPa. The solubilities of 3-methyl-4-Nitrobenzoic Acid in each solvent increased with the increase in temperature. In general, the solubility obeyed the following order from high to low in different solvents: (N,N-dimethylformamide, N-methyl-2-pyrrolidone) > 1,4-dioxane > acetone > toluene > ethyl acetate > isopropanol > (methanol, ethanol, n-propanol, n-butanol) > acetonitrile. The experimental solubility data of 3-methyl-4-Nitrobenzoic Acid in the selected solvents were correlated by the modified Apelblat equation, λh equation, Wilson model and NRTL model. The maximum values of root-mean-square deviation (RMSD) and relative average deviation (RAD) were 13.69 × 10−4 and 1.18%, respectively. Generally, the four thermodynamic models were all acceptable for the systems of 3-methyl-4-Nitrobenzoic Acid in these solvents. In addition, the mixing Gibbs energy, mixing enthalpy, mixing entropy, activity coefficient at infinitesimal concentration ( γ 1 ∞ ) and reduced excess enthalpy ( H 1 E, ∞ ) were calculated. The dissolution process of 3-methyl-4-Nitrobenzoic Acid in the solvents was spontaneous and endothermic. The obtained solubility and thermodynamic studies would be very helpful for optimizing the purification process of 3-methyl-4-Nitrobenzoic Acid.

  • Solubility determination and thermodynamic modeling of 3-methyl-4-Nitrobenzoic Acid in twelve organic solvents from T = (283.15–318.15) K and mixing properties of solutions
    The Journal of Chemical Thermodynamics, 2016
    Co-Authors: Xiaolu Zhang, Yanting Zhang

    Abstract:

    Abstract Solubilities of 3-methyl-4-Nitrobenzoic Acid in twelve organic solvents of ethanol, isopropanol, n-propanol, n-butanol, methanol, ethyl acetate, toluene, acetone, acetonitrile, 1,4-dioxane, N-methyl-2-pyrrolidone and N,N-dimethylformamide were determined experimentally by using the isothermal saturation method over a temperature range from (283.15–318.15) K under 101.1 kPa. The solubilities of 3-methyl-4-Nitrobenzoic Acid in each solvent increased with the increase in temperature. In general, the solubility obeyed the following order from high to low in different solvents: (N,N-dimethylformamide, N-methyl-2-pyrrolidone) > 1,4-dioxane > acetone > toluene > ethyl acetate > isopropanol > (methanol, ethanol, n-propanol, n-butanol) > acetonitrile. The experimental solubility data of 3-methyl-4-Nitrobenzoic Acid in the selected solvents were correlated by the modified Apelblat equation, λh equation, Wilson model and NRTL model. The maximum values of root-mean-square deviation (RMSD) and relative average deviation (RAD) were 13.69 × 10−4 and 1.18%, respectively. Generally, the four thermodynamic models were all acceptable for the systems of 3-methyl-4-Nitrobenzoic Acid in these solvents. In addition, the mixing Gibbs energy, mixing enthalpy, mixing entropy, activity coefficient at infinitesimal concentration ( γ 1 ∞ ) and reduced excess enthalpy ( H 1 E, ∞ ) were calculated. The dissolution process of 3-methyl-4-Nitrobenzoic Acid in the solvents was spontaneous and endothermic. The obtained solubility and thermodynamic studies would be very helpful for optimizing the purification process of 3-methyl-4-Nitrobenzoic Acid.

Manuela Crisan – One of the best experts on this subject based on the ideXlab platform.

  • Organic salt versus salt cocrystal: thermal behavior, structural and photoluminescence investigations
    Journal of Thermal Analysis and Calorimetry, 2021
    Co-Authors: Manuela Crisan, Titus Vlase, Gabriela Vlase, Mihaela Petric, Anatolii V. Siminel, Paulina N. Bourosh, Lilia Croitor

    Abstract:

    Two new multicomponent crystal forms based on 4-Nitrobenzoic Acid-diethanolamine system, 1:1 molecular salt and 1:1:1 salt cocrystal were synthesized in the same conditions but different solvents and analyzed by complementary experimental techniques such as single-crystal X-ray diffraction, infrared absorption spectroscopy, thermogravimetric and kinetic analyses. The compounds differ from each other by the inclusion of 4-Nitrobenzoic Acid molecule in salt cocrystal and by the way of packaging of the components in crystals, as well as by the mode of connecting of organic cations with anions. Thermogravimetric analysis and kinetic study complete the structural study of the new obtained multicomponent crystals, providing additional information on their thermal stability and degradation process. The packing and inter-/intramolecular differences justify the melting points and enthalpy of fusions for the compounds studied. A good correlation of the activation energy values obtained by four different isothermal and non-isothermal isoconversional methods was observed. In both cases, the additional Acid molecule in salt cocrystal decreases the activation energy values compared to salt, which can be related to a slower thermal degradation. Comparative investigation on photoluminescence properties was also discussed.

  • The role of 4-Nitrobenzoic Acid polymorphs in the crystallization process of organic Acid–base multicomponent systems
    CrystEngComm, 2019
    Co-Authors: Lilia Croitor, Gabriela Vlase, Elisabeta I Szerb, Mihaela Petric, Paulina Bourosh, Yurii Chumakov, Manuela Crisan

    Abstract:

    The role of polymorphs in understanding and controlling the crystallization process from solution of an organic Acid–base system is reported. Herein, the crystallization process of dimethylethanolammonium 4-nitrobenzoate (DMEA4NB) is explored through different pathways of crystallization, using 4-Nitrobenzoic Acid polymorphs crystallized in different space groups: monoclinic P21/n (4NBH) and C2/c (4NBH*), respectively. The crystal growth process was investigated by complementary experimental techniques such as single crystal and powder X-ray diffraction, Fourier transform infrared spectroscopy, hot-stage optical microscopy and thermogravimetric analysis correlated with an ab initio computational study. The experimental and theoretical data revealed that 4NBH is more stable than 4NBH*, indicating that 4NBH* is more favorable for a one-step crystal growth process, while the 4NBH polymorph leads to DMEA4NB formation through three intermediate phases. The changes over time associated with solid–solid phase transformations in the crystal growth process are evaluated. The opacification process of DMEA4NB has indicated the partially reversible transformation of the product into an intermediate phase.

  • thermal and kinetics studies of primary secondary and tertiary alkanolammonium salts of 4 nitrobenzoic Acid
    Journal of Thermal Analysis and Calorimetry, 2018
    Co-Authors: Manuela Crisan, Gabriela Vlase, Elisabeta I Szerb, Titus Vlase

    Abstract:

    Nitrobenzoic derivatives are chemically and biologically significant molecules, recently listed as active ingredients in the medical-pharmaceutic field. A series of p-nitrobenzoic Acid salts were synthesized with different substituted alkanolamine (ethanolamine, diethanolamine and triethanolamine) via proton exchange reactions and characterized. Fourier transform infrared spectroscopy—FTIR-UATR, and a combination of thermal techniques (differential scanning calorimetry—DSC, and thermogravimetric analysis—TGA) with hot-stage microscopy were used in order to demonstrate the formation of salts and to analyse thermal stability and phase transitions. The aim of this study is to investigate thermal behaviour and kinetics of this class of compounds, previously poorly examined, which offers interesting phase transformations in the solid state. DSC indicated that the synthesized salts had very distinct melting points. Diethanolamine and triethanolamine used as cation in the formation of multicomponent systems with 4-Nitrobenzoic Acid lead to melting points near 100 °C, compared to compound based on ethanolamine. Calorimetric and thermogravimetric data indicate the absence of solvate forms in all studied compounds. TGA and kinetic experiments allowed the calculation of the activation energy, revealing that triethanolammonium salt has the highest stability in this studied series of compounds.