Group Additive Values for the Gas-Phase Standard Enthalpy of Formation, Entropy and Heat Capacity of Oxygenates

2013 ◽  
Vol 19 (48) ◽  
pp. 16431-16452 ◽  
Author(s):  
Paschalis D. Paraskevas ◽  
Maarten K. Sabbe ◽  
Marie-Françoise Reyniers ◽  
Nikos Papayannakos ◽  
Guy B. Marin
Keyword(s):  
Heat Capacity ◽  
Gas Phase ◽  
Enthalpy Of Formation ◽  
Standard Enthalpy ◽  
Standard Enthalpy Of Formation

Group Additive Values for the Gas Phase Standard Enthalpy of Formation of Hydrocarbons and Hydrocarbon Radicals

2005 ◽  
Vol 109 (33) ◽  
pp. 7466-7480 ◽  
Author(s):  
Maarten K. Sabbe ◽  
Mark Saeys ◽  
Marie-Françoise Reyniers ◽  
Guy B. Marin ◽  
Veronique Van Speybroeck ◽  
...  
Keyword(s):  
Gas Phase ◽  
Enthalpy Of Formation ◽  
Standard Enthalpy ◽  
Standard Enthalpy Of Formation ◽  
Hydrocarbon Radicals

scholarly journals Sharp Bounds of First Zagreb Coindex for F -Sum Graphs

2021 ◽  
Vol 2021 ◽  
pp. 1-19
Author(s):  
Muhammad Javaid ◽  
Muhammad Ibraheem ◽  
Uzma Ahmad ◽  
Jia-Bao Liu
Keyword(s):  
Heat Capacity ◽  
Enthalpy Of Formation ◽  
Standard Enthalpy ◽  
Cartesian Product ◽  
Total Surface Area ◽  
Enthalpy Of Vaporization ◽  
Molecular Structures ◽  
Vaporization Enthalpy ◽  
Standard Enthalpy Of Formation ◽  
Acentric Factor

Let G = V E , E G be a connected graph with vertex set V G and edge set E G . For a graph G, the graphs S(G), R(G), Q(G), and T(G) are obtained by applying the four subdivisions related operations S, R, Q, and T, respectively. Further, for two connected graphs G 1 and G 2 , G 1 + F G 2 are F -sum graphs which are constructed with the help of Cartesian product of F G 1 and G 2 , where F ∈ S , R , Q , T . In this paper, we compute the lower and upper bounds for the first Zagreb coindex of these F -sum (S-sum, R-sum, Q-sum, and T-sum) graphs in the form of the first Zagreb indices and coincides of their basic graphs. At the end, we use linear regression modeling to find the best correlation among the obtained results for the thirteen physicochemical properties of the molecular structures such as boiling point, density, heat capacity at constant pressure, entropy, heat capacity at constant time, enthalpy of vaporization, acentric factor, standard enthalpy of vaporization, enthalpy of formation, octanol-water partition coefficient, standard enthalpy of formation, total surface area, and molar volume.

scholarly journals Thermodynamic functions of ibuprofen

2021 ◽  
Vol 2052 (1) ◽  
pp. 012046
Author(s):  
V V Turovtsev ◽  
V N Emel’yanenko ◽  
Yu A Fedina ◽  
Yu D Orlov
Keyword(s):  
Conformational Analysis ◽  
Gas Phase ◽  
Enthalpy Of Formation ◽  
Thermodynamic Functions ◽  
Standard Enthalpy ◽  
Quantum Chemical ◽  
Significant Contribution ◽  
Standard Enthalpy Of Formation ◽  
Empirical Estimates ◽  
Temperature Dependences

Abstract A conformational analysis has been conducted, structures that make a significant contribution to properties are selected, and the partial thermodynamic functions of ibuprofen conformers are calculated. The temperature dependences of molar fractions and entropy of mixing are obtained. Quantum-chemical and empirical estimates of the standard enthalpy of formation are produced. The thermodynamic functions of ibuprofen in the gas phase are determined.

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