scholarly journals Correlation and Prediction of Partition Coefficients From the Gas Phase and from Water to Alkan-1-ols

2008 ◽  
Vol 47 (11) ◽  
pp. 3990-3995 ◽  
Author(s):  
Michael H. Abraham ◽  
Asadollah Nasezadeh ◽  
William E. Acree
Keyword(s):  
Gas Phase ◽  
Partition Coefficients

Exploring chemistry features of favipiravir in octanol/water solutions

2021 ◽  
pp. 1-12
Author(s):  
Halimeh Rajabzadeh ◽  
Ayla Sharafat ◽  
Maryam Abbasi ◽  
Maryam Eslami Gharaati ◽  
Iraj Alipourfard
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Partition Coefficients ◽  
Density Functional ◽  
Water Solution ◽  
Peptide Group ◽  
Functional Theory ◽  
Water Solutions ◽  
Group Rotations ◽  
Heterocyclic Structure

Favipiravir (Fav) has become a well-known drug for medication of patients by appearance of COVID-19. Heterocyclic structure and connected peptide group could make changes for Fav yielding different features from those required features. Therefore, it is indeed a challenging task to prepare a Fav compound with specific features of desired function. In this work, existence of eight Fav structures by tautomeric formations and peptide group rotations were obtained using density functional theory (DFT) optimization calculations. Gas phase, octanol solution, and water solution were employed to show impact of solution on features of Fav besides obtaining partition coefficients (LogP) for Fav compounds. Significant impacts of solutions were seen on features of Fav with the obtained LogP order: Fav-7 >  Fav-8 >  Fav-4 >  Fav-3 >  Fav-2 >  Fav-5 >  Fav-1 >  Fav-6. As a consequence, internal changes yielded significant impacts on features of Fav affirming its carful medication of COVID-19 patients.

Correlation and prediction of partition coefficients for solute transfer to 1,2-dichloroethane from both water and from the gas phase

2008 ◽  
Vol 273 (1-2) ◽  
pp. 78-86 ◽  
Author(s):  
Laura M. Sprunger ◽  
Jennifer Gibbs ◽  
William E. Acree ◽  
Michael H. Abraham
Keyword(s):  
Gas Phase ◽  
Partition Coefficients ◽  
Solute Transfer

scholarly journals Correlation and prediction of partition coefficients between the gas phase and water, and the solvents dodecane and undecane

2004 ◽  
Vol 28 (12) ◽  
pp. 1538 ◽  
Author(s):  
Michael H. Abraham ◽  
William E. Acree Jr.
Keyword(s):  
Gas Phase ◽  
Partition Coefficients

Equilibrium and Nonequilibrium Partition Coefficients of Volatile Fission Products between Liquid Sodium and the Gas Phase

1992 ◽  
Vol 97 (2) ◽  
pp. 177-185 ◽  
Author(s):  
Kazuo Haga ◽  
Yukinori Nishizawa ◽  
Toshio Watanabe ◽  
Shinya Miyahara ◽  
Yoshiaki Himeno
Keyword(s):  
Gas Phase ◽  
Partition Coefficients ◽  
Fission Products ◽  
Liquid Sodium

scholarly journals 2,6-Di-tert-butylpyridine: an unusually weak base in dimethylsulfoxide

1988 ◽  
Vol 66 (5) ◽  
pp. 1159-1162 ◽  
Author(s):  
Robert L. Benoit ◽  
Monique Fréchette ◽  
Diane Lefebvre
Keyword(s):  
Gas Phase ◽  
Partition Coefficients ◽  
Enthalpy Of Solution ◽  
Solvent Molecule ◽  
Ionization Constants ◽  
Enthalpies Of Solution ◽  
Weak Base ◽  
High Basicity ◽  
Transfer Parameters ◽  
Sterically Hindered

The ionization constants of the conjugate acids BH+ of pyridine, 2-picoline, 2,6-lutidine, and 2,6-di-tert-butylpyridine (DTBP) have been determined in Me2SO. The partition coefficients of the bases B between Me2SO and water, and the enthalpies of solution and protonation of B in Me2SO have also been obtained. In contrast to its high basicity in the gas phase, DTBP is an abnormally weak base in Me2SO (pK = 0.81). The factors responsible for this very low basicity are analyzed by considering correlations between the gas-phase, Me2SO, and aqueous basicities of B and by comparing the transfer parameters for B and BH+. The solvation of DTBP and DTBPH+ in Me2SO and in water differs. While the solvation of DTBP in Me2SO is normal, the enthalpy of solution of DTBPH+ in Me2SO is abnormally low and close to that of a cation whose solvation is nonspecific. This suggests a much reduced H-bonding between sterically hindered DTBPH+ and the large Me2SO solvent molecule.

scholarly journals Characteristics of Organophosphate Ester Formation during Smoking

2018 ◽  
Vol 7 (2) ◽  
pp. 32
Author(s):  
Haruki Shimazu
Keyword(s):  
Gas Phase ◽  
Cigarette Smoke ◽  
Tributyl Phosphate ◽  
Partition Coefficients ◽  
Vapor Pressures ◽  
Particulate Phase ◽  
Subcooled Liquid ◽  
Air Samples ◽  
Ester Formation ◽  
Correlation Line

This study examines the occurrence of organophosphate esters (OPEs) in cigarettes and sidestream cigarette smoke and to see the OPE formation characteristics during smoking. All seven OPEs in both gas and particulate phases were measured in sidestream cigarette smoke for four brands of cigarettes. Tributyl phosphate (TBP), tris(2-butoxyethyl) phosphate (TBEP), tris(2-chloroethyl) phosphate (TCEP), and triphenyl phosphate (TPP) were found frequently. Median total OPE increases in the air samples during smoking were 56.2 ng per cigarette for gas-phase OPEs and 2360 ng per cigarette for particulate-phase OPEs. TBP and TCEP could be absorbed to particles in air more readily than alkans as seen from the correlation line between gas–particle partition coefficients (Kp) and the subcooled liquid vapor pressures (PLº) for alkans. Furthermore, TBP was determined in the cigarettes. Median total OPE decreases in the cigarette samples during smoking were 1200 ng per cigarette. The combustion reaction increased TBP and TBEP levels in cigarettes, and particulate-phase TBEP in air appeared to influence the production of TBP, TCEP, and TPP. TBP and TBEP in cigarettes likely affect the production of TBP, TBEP, TCEP, and TPP in air during smoking.

Partitioning between polyurethane foam and the gas phase: data compilation, uncertainty estimation and implications for air sampling

2021 ◽  
Author(s):  
Yuening Li ◽  
Frank Wania
Keyword(s):  
Gas Phase ◽  
Polyurethane Foam ◽  
Partition Coefficients ◽  
Sampling Rate ◽  
Air Sampling ◽  
Uncertainty Estimation ◽  
Passive Sampler ◽  
Data Compilation ◽  
Sampling Volume ◽  
Phase Data

The uncertainty of the partition coefficients between sorbent and gas phase propagates to sampling rate, effective sampling volume and ultimately to the air concentrations derived from a passive sampler operating in the curvi-linear uptake regime.

Residual Gas Reactions in the Electron Microscope: I. Qualitative Observations on the Water Gas Reaction

1968 ◽  
Vol 26 ◽  
pp. 292-293
Author(s):  
Richard E. Hartman ◽  
Roberta S. Hartman ◽  
Peter L. Ramos
Keyword(s):  
Electron Beam ◽  
Electron Microscope ◽  
Gas Phase ◽  
Absolute Temperature ◽  
Residual Gas ◽  
Gas Reactions ◽  
Image Position ◽  
The Right ◽  
Water Gas ◽  
Thinning Rate

The action of water and the electron beam on organic specimens in the electron microscope results in the removal of oxidizable material (primarily hydrogen and carbon) by reactions similar to the water gas reaction .which has the form:The energy required to force the reaction to the right is supplied by the interaction of the electron beam with the specimen.The mass of water striking the specimen is given by:where u = gH2O/cm2 sec, PH2O = partial pressure of water in Torr, & T = absolute temperature of the gas phase. If it is assumed that mass is removed from the specimen by a reaction approximated by (1) and that the specimen is uniformly thinned by the reaction, then the thinning rate in A/ min iswhere x = thickness of the specimen in A, t = time in minutes, & E = efficiency (the fraction of the water striking the specimen which reacts with it).

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