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Tejender S Thakur - One of the best experts on this subject based on the ideXlab platform.

  • structural landscape guided exploration of a new polymorph of 4 Nitrobenzoic Acid
    Crystal Growth & Design, 2019
    Co-Authors: Sibananda G Dash, Shiv Shankar Singh, Tejender S Thakur
    Abstract:

    A structural landscape approach can be advantageous in the identification and assessment of the most probable polymorphs of a given compound. However, the experimental realization of these putative polymorphs remains a challenging endeavor. In this report, we present the utilization of a structural landscape study in the identification and characterization of a new polymorph (form III) of 4-Nitrobenzoic Acid, which was obtained after 38 years. The reported polymorph was first predicted from the crystal structure prediction computation, then validated by the fluoro substitution method, and finally realized experimentally by utilizing the information deduced from the landscape study. Additionally, the role of crystallizing solvent in promoting the crystal growth of the new polymorph was studied using the Fourier transform infrared and fluorescence spectroscopic data, which sheds some light on the polymorph selection in the solution.

  • Structural Landscape-Guided Exploration of a New Polymorph of 4‑Nitrobenzoic Acid
    2019
    Co-Authors: Sibananda G. Dash, Shiv Shankar Singh, Tejender S Thakur
    Abstract:

    A structural landscape approach can be advantageous in the identification and assessment of the most probable polymorphs of a given compound. However, the experimental realization of these putative polymorphs remains a challenging endeavor. In this report, we present the utilization of a structural landscape study in the identification and characterization of a new polymorph (form III) of 4-Nitrobenzoic Acid, which was obtained after 38 years. The reported polymorph was first predicted from the crystal structure prediction computation, then validated by the fluoro substitution method, and finally realized experimentally by utilizing the information deduced from the landscape study. Additionally, the role of crystallizing solvent in promoting the crystal growth of the new polymorph was studied using the Fourier transform infrared and fluorescence spectroscopic data, which sheds some light on the polymorph selection in the solution

Sibananda G Dash - One of the best experts on this subject based on the ideXlab platform.

  • structural landscape guided exploration of a new polymorph of 4 Nitrobenzoic Acid
    Crystal Growth & Design, 2019
    Co-Authors: Sibananda G Dash, Shiv Shankar Singh, Tejender S Thakur
    Abstract:

    A structural landscape approach can be advantageous in the identification and assessment of the most probable polymorphs of a given compound. However, the experimental realization of these putative polymorphs remains a challenging endeavor. In this report, we present the utilization of a structural landscape study in the identification and characterization of a new polymorph (form III) of 4-Nitrobenzoic Acid, which was obtained after 38 years. The reported polymorph was first predicted from the crystal structure prediction computation, then validated by the fluoro substitution method, and finally realized experimentally by utilizing the information deduced from the landscape study. Additionally, the role of crystallizing solvent in promoting the crystal growth of the new polymorph was studied using the Fourier transform infrared and fluorescence spectroscopic data, which sheds some light on the polymorph selection in the solution.

Shiv Shankar Singh - One of the best experts on this subject based on the ideXlab platform.

  • structural landscape guided exploration of a new polymorph of 4 Nitrobenzoic Acid
    Crystal Growth & Design, 2019
    Co-Authors: Sibananda G Dash, Shiv Shankar Singh, Tejender S Thakur
    Abstract:

    A structural landscape approach can be advantageous in the identification and assessment of the most probable polymorphs of a given compound. However, the experimental realization of these putative polymorphs remains a challenging endeavor. In this report, we present the utilization of a structural landscape study in the identification and characterization of a new polymorph (form III) of 4-Nitrobenzoic Acid, which was obtained after 38 years. The reported polymorph was first predicted from the crystal structure prediction computation, then validated by the fluoro substitution method, and finally realized experimentally by utilizing the information deduced from the landscape study. Additionally, the role of crystallizing solvent in promoting the crystal growth of the new polymorph was studied using the Fourier transform infrared and fluorescence spectroscopic data, which sheds some light on the polymorph selection in the solution.

  • Structural Landscape-Guided Exploration of a New Polymorph of 4‑Nitrobenzoic Acid
    2019
    Co-Authors: Sibananda G. Dash, Shiv Shankar Singh, Tejender S Thakur
    Abstract:

    A structural landscape approach can be advantageous in the identification and assessment of the most probable polymorphs of a given compound. However, the experimental realization of these putative polymorphs remains a challenging endeavor. In this report, we present the utilization of a structural landscape study in the identification and characterization of a new polymorph (form III) of 4-Nitrobenzoic Acid, which was obtained after 38 years. The reported polymorph was first predicted from the crystal structure prediction computation, then validated by the fluoro substitution method, and finally realized experimentally by utilizing the information deduced from the landscape study. Additionally, the role of crystallizing solvent in promoting the crystal growth of the new polymorph was studied using the Fourier transform infrared and fluorescence spectroscopic data, which sheds some light on the polymorph selection in the solution

Qu Qishu - One of the best experts on this subject based on the ideXlab platform.

  • solid liquid phase equilibrium and phase diagram for ternary o Nitrobenzoic Acid p Nitrobenzoic Acid acetone system at 283 15 k and 313 15 k
    Fluid Phase Equilibria, 2008
    Co-Authors: Zhao Hongkun, Zhang Qiuhong, Li Rongrong, Meng Xianchao, Ji Haizhe, Jian Panming, Qu Qishu
    Abstract:

    Abstract In this investigation, the mutual solubilities and the density of equilibrium liquid phase for ternary o-Nitrobenzoic Acid–p-Nitrobenzoic Acid–acetone system were measured at 283.15 K and 313.15 K, respectively. Two isothermal phase diagrams of the system were constructed on the basis of the measured solubilitities, one at 283.15 K and the other at 313.15 K. The phase diagrams of the ternary system were similar at the different temperatures. Two solid-phases were formed and confirmed by Schreinemaker's wet residue method, and the two were identified as o-Nitrobenzoic Acid and p-Nitrobenzoic Acid. The crystallization regions of p-Nitrobenzoic Acid and o-Nitrobenzoic Acid increase as the temperature decreases. At each temperature, the crystallization of p-Nitrobenzoic Acid is larger than that of o-Nitrobenzoic Acid.

  • Solid–liquid phase equilibrium and phase diagram for ternary o-Nitrobenzoic Acid–p-Nitrobenzoic Acid–acetone system at 283.15 K and 313.15 K
    Fluid Phase Equilibria, 2008
    Co-Authors: Zhao Hong-kun, Zhang Qiuhong, Li Rongrong, Meng Xianchao, Ji Haizhe, Jian Panming, Qu Qishu
    Abstract:

    Abstract In this investigation, the mutual solubilities and the density of equilibrium liquid phase for ternary o-Nitrobenzoic Acid–p-Nitrobenzoic Acid–acetone system were measured at 283.15 K and 313.15 K, respectively. Two isothermal phase diagrams of the system were constructed on the basis of the measured solubilitities, one at 283.15 K and the other at 313.15 K. The phase diagrams of the ternary system were similar at the different temperatures. Two solid-phases were formed and confirmed by Schreinemaker's wet residue method, and the two were identified as o-Nitrobenzoic Acid and p-Nitrobenzoic Acid. The crystallization regions of p-Nitrobenzoic Acid and o-Nitrobenzoic Acid increase as the temperature decreases. At each temperature, the crystallization of p-Nitrobenzoic Acid is larger than that of o-Nitrobenzoic Acid.

Giridhar Madras - One of the best experts on this subject based on the ideXlab platform.

  • mixture solubilities of Nitrobenzoic Acid isomers in supercritical carbon dioxide
    Journal of Supercritical Fluids, 2012
    Co-Authors: Sivamohan N Reddy, Giridhar Madras
    Abstract:

    Abstract The ternary solubilities of solid isomers of Nitrobenzoic Acid (NBA) were experimentally determined at 308, 318 and 328 K over a pressure range of 12–18 MPa in supercritical carbon dioxide (SCCO2). Compared to its binary solubility, the ternary solubilities of m-NBA increased at 308 K while it decreased at 328 K. However, the ternary solubilities of p-NBA increased at all temperatures and pressures except at 13 MPa and 328 K. A new model was developed by applying solution model and activity coefficient model for the ternary solubilities of pharmaceutical and non-pharmaceutical solid mixtures in terms of temperature, density and cosolute composition. The model equation involves four temperature independent constraint-free parameters. The model equation correlates the ternary solubilities of seven pharmaceutical solid mixtures along with current data with an average AARD around 9.5% and sixteen non-pharmaceutical solid mixtures with 9% AARD.