Estimation of Melting Points of Organic Compounds

Jain, Akash; Yang, Gang; Yalkowsky, Samuel H.

doi:10.1021/ie049378m

Cited by 160 publications

(116 citation statements)

References 20 publications

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“…A good agreement with literature data has been observed concerning the melting temperature of pure compounds [13,29]. For the melting enthalpy and molar volume no experimental data was possible to find, except for NENA, and instead estimating methods were applied [30][31][32], showing satisfactory coherence with the values measured in this work.…”

Section: Tablesupporting

confidence: 87%

Solid + liquid equilibria and molecular structure studies of binary mixtures for nitrate ester’s stabilizers: Measurement and modeling

et al. 2018

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A B S T R A C TSolid-liquid equilibria (SLE) data for two binary organic mixtures of N-(2-methoxyethyl)-p-nitroaniline + Nethyl-4-nitroaniline (S1) and N-(2-ethanol)-p-nitroaniline + N-ethyl-4-nitroaniline (S2) have been measured using differential scanning calorimeter to build the corresponding solid-liquid phase diagrams. The quality of the SLE data has been checked by consistency tests, presenting good quality factors for both systems. Simple eutectic behavior has been observed for these systems with the presence of a solid-solid transition for S2. The SLE data have been correlated by means of Wilson, NRTL, and UNIQUAC equations. The used models calculate the equilibrium temperatures very satisfactorily. The best modeling results were obtained using the Wilson equation with a root mean square deviation between experimental and calculated values for S1 and S2 of 1.15 and 1.99, respectively. The Wilson, NRTL, and UNIQUAC equations have also been used to compute excess thermodynamic functions viz. excess Gibbs energy, enthalpy, and entropy. The obtained results demonstrated a moderate positive deviation to ideality for S1, and a strong positive deviation for S2, unveiling the nature of the interactions between the compounds forming each mixture. In addition, microstructural studies have been carried out by FTIR, XRD and optical microscopy. Weak molecular interactions have been shown for the eutectic compositions. Jackson's roughness parameter was calculated and found to be greater than 2, suggesting the faceted morphology with irregular structures.

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Section: Tablesupporting

confidence: 87%

Solid + liquid equilibria and molecular structure studies of binary mixtures for nitrate ester’s stabilizers: Measurement and modeling

et al. 2018

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“…The first version of this model consisted of 1215 organic compounds. 7 In this study, we have extended our database to 2230 compounds and included a wide variety of structurally complex organic compounds including drugs, herbicides, and pesticides. The molecular fragmentation scheme is revised to obtain more accurate melting point predictions and to handle more complex structures.…”

Section: Introductionmentioning

confidence: 99%

Estimation of Melting Points of Organic Compounds-II

Jain

Yalkowsky

2006

Journal of Pharmaceutical Sciences

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124

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“…The more recent variant of Jain et al (2004b) (JYY) is derived along the same lines, but with S fus fixed by the JYY method. method gives a very large error on the fusion temperature.…”

Section: (Mg) Are Group Contribution Methods Providing Both T Fus (Jrmentioning

confidence: 99%

Estimating fusion properties for functionalised acids

2011

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Abstract. Multicomponent organic aerosol (OA) is likely to be liquid, or partially liquid. Hence, to describe the partitioning of these components, their liquid vapour pressure is desired. Functionalised acids (e.g. diacids) can be a significant part of OA. But often measurements are available only for solid state vapour pressure, which can differ by orders of magnitude from their liquid counterparts. To convert such a sublimation pressure to a subcooled liquid vapour pressure, fusion properties (two out of these three quantities: fusion enthalpy, fusion entropy, fusion temperature) are required. Unfortunately, experimental knowledge of fusion properties is sometimes missing in part or completely, hence an estimation method is required. Several fusion data estimation methods are tested here against experimental data of functionalised acids, and a simple estimation method is developed, specifically for this family of compounds, with a significantly smaller estimation error than the literature methods.

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Estimation of Melting Points of Organic Compounds

Cited by 160 publications

References 20 publications

Solid + liquid equilibria and molecular structure studies of binary mixtures for nitrate ester’s stabilizers: Measurement and modeling

Solid + liquid equilibria and molecular structure studies of binary mixtures for nitrate ester’s stabilizers: Measurement and modeling

Estimation of Melting Points of Organic Compounds-II

Estimating fusion properties for functionalised acids

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