DIPPR:  Satisfying Industry Data Needs

Thomson, George H.; Larsen, Alvin H.

doi:10.1021/je960014d

Cited by 19 publications

(11 citation statements)

References 2 publications

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“…As stated, the global applicability of the proposed model for both polar and nonpolar compounds suggests the feasibility of interpolation and extrapolation within a particular compound‐family, alongside serving as a screening tool of GC methods to assess their adequacy for reproducing the general

\frac{T_{c}}{P_{c}}

ratio trends. It should also be emphasized that although the critical property values used in the current study for the development of the proposed inter‐relationships have been carefully reviewed and revised over the course of four decades, 37‐41 nonetheless, no unanimous agreement currently exists between the reported critical properties of heavier compounds. In other cases, the available sources are rather limited.…”

Section: Resultsmentioning

confidence: 99%

“…To develop predictive models to estimate the critical properties of compounds having low to high molecular weights, the data of 1,589 compounds belonging to 83 different compound‐classes have been collected 35,36 . All the pure component constants, as well as the temperature‐dependent data utilized in the current study, are critically‐evaluated data published by the steering committee of the Design Institute for Physical Property Data®, a subsidiary of AIChE, since the late 1970s as a joint‐industry cooperative physical property data endeavor 37‐41 . Nonetheless, care should be exercised in interpreting the results obtained, since a portion of the data are well‐educated estimates, as opposed to being purely‐experimental data, so that future updates may introduce meaningful alterations.…”

Section: Methodsmentioning

confidence: 99%

“…In order for the models not to be limited to the usual restriction of applicability to only homologous series, the databank collected consists of a wide range of compounds comprised of polar and nonpolar organics, as well as a number of inorganics. It is also worth pointing out that in the case of temperature‐dependent properties, linearly‐spaced estimated data have been employed 37‐41 …”

Section: Methodsmentioning

confidence: 99%

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Estimation of the critical properties of compounds using volume‐based thermodynamics

Hekayati

Raeissi

2020

AIChE Journal

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The importance, yet scarcity of the critical constants of thermally unstable fluids warrants the development of reliable methods for the estimation of these essential thermodynamic properties. A thorough investigation undertaken in this study on 1,589 compounds belonging to 83 chemical classes, indicated that the ratio of critical temperature to critical pressure Tc Pc of both low and high molecular weight compounds could be well expressed in terms of their volumetric properties. In addition, two new methodologies are presented for estimating V c , as well as an indirect approach for prediction of T c from surface tension data, altogether allowing the calculation of Z c. Moreover, comparative studies are made with five group contribution methods. It is also demonstrated that by employing the Peng-Robinson EOS, and without prior knowledge of the critical properties, it is possible to calculate various thermophysical properties including P sat. , T b , ρ sat: liq: , ΔH vap. , C p , and even the T c and P c themselves.

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\frac{T_{c}}{P_{c}}

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Estimation of the critical properties of compounds using volume‐based thermodynamics

Hekayati

Raeissi

2020

AIChE Journal

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“…26 various alternative reactions or reactant conformer combination schemes. 26 various alternative reactions or reactant conformer combination schemes.…”

Section: Heats and Gibbs Free-energies Of Formation In The Ideal Gas mentioning

confidence: 99%

“…This holds true for the predictions of absolute thermochemical quantities via the atomization energy differences. [21][22][23][24][25][26] Metabolic reactions take place in aqueous environments where metabolites often exist as ions. 17,18 In isodesmic reactions, bond types and groups are kept the same on the two reaction sides; therefore any flaws in theory and systematic errors will be mutually compensated.…”

Section: Introductionmentioning

confidence: 99%

Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

Hadadi

Ataman

Hatzimanikatis

et al. 2015

Phys. Chem. Chem. Phys.

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The present work is the first of a series of papers aiming at a coherent and unified development of the thermodynamics of metabolism and the rationalization of feasibility analysis of metabolic pathways. The focus in this part is on high-level quantum chemical calculations of the thermochemical quantities of relatively heavy metabolites such as amino acids/oligopeptides, nucleosides, saccharides and their derivatives in the ideal gas state. The results of this study will be combined with the corresponding hydration/solvation results in subsequent parts of this work in order to derive the desired thermochemical quantities in aqueous solutions. The above metabolites exist in a vast conformational/isomerization space including rotational conformers, tautomers or anomers exhibiting often multiple or cooperative intramolecular hydrogen bonding. We examine the challenges posed by these features for the reliable estimation of thermochemical quantities. We discuss conformer search, conformer distribution and averaging processes. We further consider neutral metabolites as well as protonated and deprotonated metabolites. In addition to the traditional presentation of gas-phase acidities, basicities and proton affinities, we also examine heats and free energies of ionic species. We obtain simple linear relations between the thermochemical quantities of ions and the formation quantities of their neutral counterparts. Furthermore, we compare our calculations with reliable experimental measurements and predictive calculations from the literature, when available. Finally, we discuss the next steps and perspectives for this work.

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Epilogue: Thermodynamic Challenges in the Twenty‐First Century

Kontogeorgis

Folas

2009

Thermodynamic Models for Industrial Applications

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The chemical and other engineering disciplines have undergone dramatic changes during the last few decades and this trend is expected to continue. In answer to societal and industrial needs, we can anticipate significant challenges in thermodynamics in order to meet the needs emerging due to these changes. Future developments are needed or expected especially in the following sectors:There is still considerable potential for improvement for phase equilibrium thermodynamics even in long-established areas of the chemical industry. With all the enthusiasm about the possibilities of thermodynamics in new areas, it is necessary first to concentrate on performing the basic tasks.Challenges related to complex distillations, adsorption or extraction are what Zeck refers to as 'basic tasks'. Today, we feel that, despite great progress, there are still thermodynamic challenges in these 'most mature' areas of chemical engineering:. The prediction of multicomponent, multiphase equilibria, based exclusively on binary parameters, e.g. for partially immiscible mixtures such as water-alcohols (glycols)-hydrocarbons. . The simultaneous prediction of different types of phase equilibria (vapor-liquid, liquid-liquid and solid-liquid equilibria) over extended temperature ranges with a common set of parameters. . The need for highly predictive models for a wide range of applications. . The prediction of thermal properties such as heats of mixing and heat capacities at different conditions based on parameters estimated from phase equilibrium data. . The prediction of a variety of properties from equations of state, e.g. densities, entropies, speed of sound, heat capacities, etc., important for fluid flow calculations.

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DIPPR: Satisfying Industry Data Needs

Cited by 19 publications

References 2 publications

Estimation of the critical properties of compounds using volume‐based thermodynamics

Estimation of the critical properties of compounds using volume‐based thermodynamics

Molecular thermodynamics of metabolism: quantum thermochemical calculations for key metabolites

Epilogue: Thermodynamic Challenges in the Twenty‐First Century

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