About: Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances

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About: Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances Goto Sponge NotDistinct Permalink

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description	wetenschappelijk artikel (nl) наукова стаття, опублікована в липні 2003 (uk) im Juli 2003 veröffentlichter wissenschaftlicher Artikel (de) article scientifique publié en juillet 2003 (fr)
publication date	wds:Q57250591-3AAF1456-9662-4743-B7FF-F32C202048FA
publication date	2003-07-15 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57250591-3C11626A-FF2A-4FD8-B081-A2AF00BA4897
language of work or name	English
cites work	wds:Q57250591-1220016B-E88D-4616-A2E8-2611142CB23A wds:Q57250591-14C27E34-63C7-4FD9-BF21-0AFB982167E8 wds:Q57250591-18E9568A-6557-4D6C-BD4E-78A52B543AAB wds:Q57250591-1F984403-ED78-43ED-AA54-C920804DF74D wds:Q57250591-29B6352D-04EF-41B2-8F4F-7DEF70B70FF2 wds:Q57250591-342CCA32-835B-46D2-B5C8-F9250C87D769 wds:Q57250591-3C7872F5-924E-4275-953E-BA79883264D4 wds:Q57250591-437EB9A5-3938-4CBE-AF56-6B299388CE11 wds:Q57250591-477BC2AD-E9E9-4864-95EF-C16F2DFE0A81 wds:Q57250591-48F0EB46-2C35-47C5-8D8F-8251BC86CA3C wds:Q57250591-4D342B59-F8E8-4DB4-A0FF-6CDA4F51C057 wds:Q57250591-65C0CABC-118D-4191-9469-A005ED98D63E wds:Q57250591-6A4E083F-CA3B-4C48-B559-B50B3FA48743 wds:Q57250591-6DF73800-86F0-4682-8974-4A8A3C5B7809 wds:Q57250591-70FF9B77-0A7C-42BE-98A9-93A4DB1A35B5 wds:Q57250591-77BA41EE-E24D-4C67-A346-45CAD246B31D wds:Q57250591-7A2C8064-A7B4-469F-B90D-F2651C309216 wds:Q57250591-7C89F14C-1C94-4761-A375-97CEC7990EF7 wds:Q57250591-89BB940C-342F-482A-8D5F-902438A7A568 wds:Q57250591-943AFDDC-C143-466A-9642-5DE54242B656 wds:Q57250591-9E426D40-0439-4BE7-B6F9-11258B6FD77A wds:Q57250591-A3FE2483-9C58-4BFD-908E-817D9EC198FE wds:Q57250591-A78579A9-B947-4DB0-A6F9-AA3F377D617C wds:Q57250591-B7807564-237F-4459-BA6B-4FFDAF58EBD1 wds:Q57250591-B7B6D720-8E4E-4C17-A98B-C3C27BDEE82B wds:Q57250591-B7D6373F-2FF0-4B91-A463-A301C6A4232E wds:Q57250591-BE34C823-3321-4E5D-8932-C47E98A830B9 wds:Q57250591-C754BBA9-461F-43E5-B420-8A2B07507AD2 wds:Q57250591-C94370F8-F01E-42A2-9D30-48619962C26A wds:Q57250591-D0BAED01-E3C6-4F2E-B143-FA4F63051652 wds:Q57250591-D5C7B64D-D834-4567-8E0F-E461867990DC wds:Q57250591-DA5301EB-7E59-4C9D-879D-C7BE3E9993B8 wds:Q57250591-DA945D09-D0AE-4196-A45A-598E5B8AED6D wds:Q57250591-DE085BD8-E185-4A02-B44D-451FB42E8B18 wds:Q57250591-E274AF70-BEDC-417F-A92F-1F3A80F13561 wds:Q57250591-EA2D2F4B-5005-4CC1-93CB-CA89D97C7B8D wds:Q57250591-F35D61F1-7A37-4D76-814D-B671F7DC2247 wds:Q57250591-F525EAD4-6AC6-483E-9586-CA36CD613D52 wds:Q57250591-F5307CAA-F73E-4524-9D1C-2170B31D6A6E wds:Q57250591-F6395910-5932-43CB-A446-BB757F191301 wds:Q57250591-F690E632-22A5-44E9-AA31-F3067F9EE4EF wds:Q57250591-FC7E43A8-20CF-464C-8FFB-8061A20DAAD1
cites work	Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Density-functional thermochemistry. III. The role of exact exchange Semianalytical treatment of solvation for molecular mechanics and dynamics Prediction of drug solubility from structure Density-functional exchange-energy approximation with correct asymptotic behavior Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules New Developments in Molecular Orbital Theory Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Estimation of aqueous solubility of chemical compounds using E-state indices Hydrogen bonding. 32. An analysis of water-octanol and water-alkane partitioning and the delta log P parameter of seiler. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory Prediction of drug solubility from Monte Carlo simulations. Absorption classification of oral drugs based on molecular surface properties Search for predictive generic model of aqueous solubility using Bayesian neural nets. Prediction of aqueous solubility of organic compounds based on a 3D structure representation Estimation of the aqueous solubility of organic molecules by the group contribution approach. Group contribution methods to estimate water solubility of organic chemicals COSMO-RS: a novel view to physiological solvation and partition questions. The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship. Compound properties relevant for assessing the environmental partitioning of nitrophenols Generalized born fragment charge model for solvation effects as a function of reaction coordinate Prediction of drug solubility by the general solubility equation (GSE). General parameterized SCF model for free energies of solvation in aqueous solution Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure Aqueous solubility and octanol/water partition coefficient of organic compounds at 25.0.degree.C Mutual solubilities: water-ketones, water-ethers, and water-gasoline-alcohols Prediction of aqueous solubility of drugs and pesticides with COSMO-RS. Density functional solvation model based on CM2 atomic charges Group-contribution estimation of activity coefficients in nonideal liquid mixtures Partial order ranking-based QSAr's: estimation of solubilities and octanol-water partitioning. Estimation of aqueous solubility of organic compounds by using the general solubility equation Improved methods for semiempirical solvation models Saturated vapour pressure of methyl acetate, ethyl acetate, n-propyl acetate, methyl propionate, and ethyl propionate Prediction of aqueous solubility and the octanol-water partition coefficient for lipophilic organic compounds using molecular descriptors and physicochemical properties Development of quantitative structure-property relationship models for early ADME evaluation in drug discovery. 1. Aqueous solubility Three-dimensional quantitative structure-property relationship (3D-QSPR) models for prediction of thermodynamic properties of polychlorinated biphenyls (PCBs): enthalpies of fusion and their application to estimates of enthalpies of sublimation and SLIPPER-2001 -- software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity Energy correction to simulation of volume polarization in reaction field theory Relationship of approaches and a tiered methodology for screening chemicals in the context of long-range transport UPPER III: unified physical property estimation relationships. Application to non-hydrogen bonding aromatic compounds.
author name string	wds:Q57250591-D914EDF9-DABD-4FAE-ABA1-9592B51E17CC
author name string	Jason D. Thompson
rdfs:label	Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances (en) Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances (nl)
skos:prefLabel	Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances (en) Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances (nl)
name	Predicting aqueous solubilities from aqueous free energies of solvation and experimental or calculated vapor pressures of pure substances (en)

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