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Prediction of Vapor Pressures and Enthalpies of Vaporization Using a COSMO Solvation Model

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Fast solvent screening via quantum chemistry: COSMO‐RS approach

inferredcites →https://doi.org/10.1007/978-1-4757-6550-2openalex-snapshot

Solvation Thermodynamics

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Fluids with highly directional attractive forces. I. Statistical thermodynamics

inferredcites →https://doi.org/10.1016/0894-1777(88)90021-0openalex-snapshot

The properties of gases & liquids

inferredcites →https://doi.org/10.1021/ci000165ropenalex-snapshot

Quantitative Structure−Property Relationships (QSPRs) for the Estimation of Vapor Pressure: A Hierarchical Approach Using Mathematical Structural Descriptors

inferredcites →https://doi.org/10.1021/ci960176dopenalex-snapshot

Use of Topostructural, Topochemical, and Geometric Parameters in the Prediction of Vapor Pressure: A Hierarchical QSAR Approach

inferredcites →https://doi.org/10.1021/ci970289copenalex-snapshot

QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors

inferredcites →https://doi.org/10.1021/ci980022topenalex-snapshot

QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water−Air Partition Coefficients

inferredcites →https://doi.org/10.1021/i100003a016openalex-snapshot

Estimation of vapor pressures of heavy liquid hydrocarbons containing nitrogen or sulfur by a group-contribution method

inferredcites →https://doi.org/10.1021/i160072a010openalex-snapshot

Vapor Pressures of Heavy Liquid Hydrocarbons by a Group-Contribution Method

inferredcites →https://doi.org/10.1021/ie0009132openalex-snapshot

Validation of the COSMO-RS Method: Six Binary Systems

inferredcites →https://doi.org/10.1021/ie001047wopenalex-snapshot

A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model

inferredcites →https://doi.org/10.1021/j100007a062openalex-snapshot

Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena

inferredcites →https://doi.org/10.1021/j100375a065openalex-snapshot

A modified thermodynamic perturbation theory equation for molecules with fused hard sphere cores

inferredcites →https://doi.org/10.1021/j100389a010openalex-snapshot

DREIDING: a generic force field for molecular simulations

inferredcites →https://doi.org/10.1021/jp980017sopenalex-snapshot

Refinement and Parametrization of COSMO-RS

inferredcites →https://doi.org/10.1021/jp992435iopenalex-snapshot

Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models

inferredcites →https://doi.org/10.1039/p29930000799openalex-snapshot

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

inferredcites →https://doi.org/10.1063/1.1288024openalex-snapshot

Cavity formation energies for diatomic and spherical solutes in a diatomic hard body fluid

inferredcites →https://doi.org/10.1063/1.453326openalex-snapshot

Thermodynamic perturbation theory of polymerization

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Equation of state of chain molecules

inferredcites →https://doi.org/10.1063/1.464913openalex-snapshot

Density-functional thermochemistry. III. The role of exact exchange

inferredcites →https://doi.org/10.1063/1.472829openalex-snapshot

Treatment of the outlying charge in continuum solvation models

inferredcites →https://doi.org/10.1063/1.473662openalex-snapshot

First principles implementation of solvent effects without outlying charge error

inferredcites →https://doi.org/10.1080/00268978800101681openalex-snapshot

On the calculation of the sphericity factor for fused hard sphere molecules

inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

inferredcites →https://doi.org/10.1107/s0021889883010985openalex-snapshot

Analytical molecular surface calculation

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Incoming claims: where this work appears in other papers’ reference lists and arguments.

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An Overview of Computer‐aided Molecular and Process Design

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Prediction of 1-octanol–water partition coefficient and infinite dilution activity coefficient in water from the PR+COSMOSAC model

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Vapor–liquid equilibrium for the binary systems tetrahydrothiophene+toluene and tetrahydrothiophene+o-xylene at 368.15K and 383.15K

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Phase equilibria on binary systems containing diethyl sulfide

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Prediction of miscibility gaps in water/ether mixtures using COSMO-SAC model

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Measurement, correlation and COSMO-SAC prediction of liquid-liquid equilibrium for the ternary systems, mesityl oxide + o-, m-, p-cresol + water, at 333.2K and 353.2 K

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Estimation of vapor pressures of liquid and solid organic and organometallic compounds at 298.15 K

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First-principles prediction of solid solute solubility in supercritical carbon dioxide using PR+COSMOSAC EOS

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First-Principles Prediction of Vapor−Liquid−Liquid Equilibrium from the PR+COSMOSAC Equation of State

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Prediction of the Phase Behavior of Ionic Liquid Solutions

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An Evaluation of COSMO-SAC Model and Its Evolutions for the Prediction of Drug-Like Molecule Solubility: Part 1

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Discussion and Improvement of the Refined COSMO-SAC Parameters for Solubility Predictions: Part 2

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Prediction of Phase Behaviors of Polymer–Solvent Mixtures from the COSMO-SAC Activity Coefficient Model

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An Improvement to COSMO-SAC for Predicting Thermodynamic Properties

inferred← citeshttps://doi.org/10.1021/ie504285xopenalex-snapshot

COSMO-3D: Incorporating Three-Dimensional Contact Information into the COSMO-SAC Model

inferred← citeshttps://doi.org/10.1021/ie801118aopenalex-snapshot

First-Principles Predictions of Vapor−Liquid Equilibria for Pure and Mixture Fluids from the Combined Use of Cubic Equations of State and Solvation Calculations

inferred← citeshttps://doi.org/10.1021/je100575qopenalex-snapshot

Solvation Thermodynamics and Non-Randomness. Part I: Self-Solvation

inferred← citeshttps://doi.org/10.1021/je1008872openalex-snapshot

A Predictive Model for the Solubility and Octanol−Water Partition Coefficient of Pharmaceuticals

inferred← citeshttps://doi.org/10.1021/je101131xopenalex-snapshot

Vapor−Liquid Equilibria in the Propyl Acetate + Ethanoic Acid Binary System from (323.15 to 353.15) K: Measurement with a Static Method and Modeling with the NRTL, Wilson, UNIQUAC, and COSMO−SAC Approaches

inferred← citeshttps://doi.org/10.1021/jp053859hopenalex-snapshot

Effects of Conformational Distributions on Sigma Profiles in COSMO Theories

inferred← citeshttps://doi.org/10.1021/jp400164jopenalex-snapshot

Predicting Temperature-Dependent Solid Vapor Pressures of Explosives and Related Compounds Using a Quantum Mechanical Continuum Solvation Model

inferred← citeshttps://doi.org/10.1038/s41598-020-76986-3openalex-snapshot

Investigation of COSMO-SAC model for solubility and cocrystal formation of pharmaceutical compounds

inferred← citeshttps://doi.org/10.1039/9781847559791-00054openalex-snapshot

Heat Capacities and Related Properties of Liquid Mixtures

inferred← citeshttps://doi.org/10.1039/b418834aopenalex-snapshot

Prediction of vapour pressure using descriptors derived from molecular dynamics

inferred← citeshttps://doi.org/10.1039/c7cp02317kopenalex-snapshot

Explicit consideration of spatial hydrogen bonding direction for activity coefficient prediction based on implicit solvation calculations

inferred← citeshttps://doi.org/10.1039/c8se00390dopenalex-snapshot

Computational design of biofuels from terpenes and terpenoids

inferred← citeshttps://doi.org/10.1039/d0nr04781copenalex-snapshot

Highly tunable anisotropic co-deformation of black phosphorene superlattices

inferred← citeshttps://doi.org/10.1039/d0re00243gopenalex-snapshot

Active learning-driven quantitative synthesis–structure–property relations for improving performance and revealing active sites of nitrogen-doped carbon for the hydrogen evolution reaction

inferred← citeshttps://doi.org/10.1039/d2em00271jopenalex-snapshot

Quantum chemical calculation of the vapor pressure of volatile and semi volatile organic compounds

inferred← citeshttps://doi.org/10.1063/1.2354489openalex-snapshot

Efficient and accurate solvation energy calculation from polarizable continuum models

inferred← citeshttps://doi.org/10.1063/1.4754596openalex-snapshot

A Review on Prediction Methods for Molar Enthalpies of Vaporization of Hydrocarbons: The ELBA Method as the Best Answer

inferred← citeshttps://doi.org/10.1139/v09-008openalex-snapshot

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents

inferred← citeshttps://doi.org/10.17760/d20317953openalex-snapshot

A new absorption power cycle using ionic liquid and refrigerant under COSMO-SAC model

inferred← citeshttps://doi.org/10.3390/en14123592openalex-snapshot

The Absorption Performance of Ionic Liquids–PEG200 Complex Absorbent for VOCs

inferred← citeshttps://doi.org/10.5419/bjpg2014-0012openalex-snapshot

http://www.portalabpg.org.br/bjpg/index.php/bjpg/article/view/379

inferred← citeshttps://doi.org/10.5772/13404openalex-snapshot

Obtaining Thermodynamic Properties and Fluid Phase Equilibria without Experimental Measurements

inferred← citeshttps://doi.org/10.69997/sct.140638openalex-snapshot

Thermodynamics-informed Graph Neural Networks for Phase Transition Enthalpies

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