Experimental Determination of the Standard Enthalpy of Formation of Trimellitic Acid and Its Prediction by Supervised Learning. [PDF]
J Phys Chem AThe standard molar enthalpy of formation for trimellitic acid (TMAc) in the crystalline phase at 298.15 K, ΔfHm°(cr), was calculated experimentally from the enthalpy of combustion through combustion calorimetry experiments.
Díaz-Sánchez F +4 more
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Random forests for feature selection in QSPR Models - an application for predicting standard enthalpy of formation of hydrocarbons. [PDF]
J Cheminform, 2013 BackgroundOne of the main topics in the development of quantitative structure-property relationship (QSPR) predictive models is the identification of the subset of variables that represent the structure of a molecule and which are predictors for a given ...
Teixeira AL, Leal JP, Falcao AO.
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Accurate prediction of standard enthalpy of formation based on semiempirical quantum chemistry methods with artificial neural network and molecular descriptors [PDF]
International Journal of Quantum Chemistry, 2020 This work investigates possible improvements in the accuracy of semiempirical quantum chemistry (SQC) methods for the prediction of standard enthalpy of formation (Δ_f H^o) through the use of artificial neural network (ANN) with molecular descriptors.
Zhongyu Wan, Quan de Wang, Jinhu Liang
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Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity [PDF]
, 2016 Large scale quantum calculations for molar enthalpy of formation (Delta(f) H-0), standard entropy (S-0), and heat capacity (C-V) are presented.
Mohammad Mehdi Ghahremanpour +4 more
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Prediction of Standard Enthalpy of Formation by a QSPR Model [PDF]
Int J Mol Sci, 2007 The standard enthalpy of formation of 1115 compounds from all chemical groups, were predicted using genetic algorithm-based multivariate linear regression (GA-MLR).
A. Vatani, M. Mehrpooya, F. Gharagheizi
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Standard enthalpies of formation of 3-hydroxyphthalic anhydride
Revista Mexicana de Física, 2022 In this investigation thermochemical properties of 3-hydroxyphthalic anhydride were determined. Fusion enthalpy, fusion temperature and molar heat capacity in solid phase were obtained by differential scanning calorimetry. By the Knudsen effusion method, the molar enthalpy of sublimation at 298.15 K was obtained.
M. López-Ortega +5 more
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First-principles calculations of solid-phase enthalpy of formation of energetic materials [PDF]
Communications ChemistryThe solid-phase enthalpy of formation (∆H f, solid ) of energetic materials was generally predicted from the gas-phase enthalpy of formation (∆H f, gas ) and sublimation enthalpy (∆H sub ).
Lixiang Zhong +5 more
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Standard enthalpy of formation of selenium stannite Cu2FeSnSe4 [PDF]
Геохимия, 2019 The calorimetric determination of the standard enthalpy of formation of Cu2FeSnSe4 selenium stannite (CITSe) was carried out for the first time. This compound in its pure form does not occur in nature, but is a promising functional material (direct-gap semiconductor) and is used in photovoltaics to create solar cells as an alternative to silicon.
А. В. Баранов +3 more
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Standard Enthalpy of Formation of Bismuthyl Nitrate
, 1980 Post Graduate Department of Chemistry, Bhagalpur University, Bhagalpur-812 007, India Manuscript received 17 August 1979, revised 3 March 1980, accepted 9 April 1980 Standard Enthalpy of Formation of Bismuthyl Nitrate.
LAMBODAR THAKUR +3 more
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Standard Enthalpies of Zinc and Copper Methanesulfonate Tetrahydrates Formation
Thermochimica Acta, 2023 Daria A. Kalinyuk +2 more
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