Thermodynamic Group Contributions for Hydroxyl, Amino, and Methylene Groups

Rytting, J. Howard; Huston, Larry P.; Higuchi, Takeru

doi:10.1002/jps.2600670510

Cited by 46 publications

(2 citation statements)

References 16 publications

(2 reference statements)

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“…For cyclohexane, Ashworth et al[44], Helburn et al[21] and Dewulf et al[49] have obtained KGL values at 25For both hexane and heptane, respectively, (KGL = 31.4) and Hansen et al (1993) (KGL = 33.6) determined a KGL coefficient close to the KGL determined in this study. Whereas for pentane, the only 3 experimental determined KGL values available are larger (37 -57)[50][51][52] than the value obtained in this study. However, these values were obtained by techniques other than the EPICS method used in this case.…”

contrasting

confidence: 70%

Effect of (bio)surfactant type and concentration on the gas-liquid equilibrium partitioning of hydrophobic volatile organic compounds

Pineda

Demeestere²,

Sabbe³

et al. 2023

Journal of Hazardous Materials

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contrasting

confidence: 70%

Effect of (bio)surfactant type and concentration on the gas-liquid equilibrium partitioning of hydrophobic volatile organic compounds

Pineda

Demeestere²,

Sabbe³

et al. 2023

Journal of Hazardous Materials

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“…Table 5 presents the GLV solubility in water and equilibrium vapor pressure either determined experimentally or calculated using EPI MPBPVP and WSKOW suites [117]. The Henry's constants in Table 4 attributed to Sander [120] are actually the mean values of the constants determined by several authors: for pentan-1-ol [118,119,138,[143][144][145][146][147][148], hexanal [129,140,144,149,150], and nonanal [140,144,149,150]. One of the values for nonanal [149] seems an outlier compared to the other latest values and therefore was skipped in calculating the mean.…”

Section: Solubility In Water and Partition Coefficientsmentioning

confidence: 99%

Green Leaf Volatiles in the Atmosphere—Properties, Transformation, and Significance

2021

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This review thoroughly covers the research on green leaf volatiles (GLV) in the context of atmospheric chemistry. It briefly takes on the GLV sources, in-plant synthesis, and emission inventory data. The discussion of properties includes GLV solubility in aqueous systems, Henry’s constants, partition coefficients, and UV spectra. The mechanisms of gas-phase reactions of GLV with OH, NO3, and Cl radicals, and O3 are explained and accompanied by a catalog of products identified experimentally. The rate constants of gas-phase reactions are collected in tables with brief descriptions of corresponding experiments. A similar presentation covers the aqueous-phase reactions of GLV. The review of multiphase and heterogeneous transformations of GLV covers the smog-chamber experiments, products identified therein, along with their yields and the yields of secondary organic aerosols (SOA) formed, if any. The components of ambient SOA linked to GLV are briefly presented. This review recognized GLV as atmospheric trace compounds that reside primarily in the gas phase but did not exclude their transformation in atmospheric waters. GLV have a proven potential to be a source of SOA with a global burden of 0.6 to 1 Tg yr−1 (estimated jointly for (Z)-hexen-1-ol, (Z)-3-hexenal, and 2-methyl-3-buten-2-ol), 0.03 Tg yr−1 from switch grass cultivation for biofuels, and 0.05 Tg yr−1 from grass mowing.

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DRUG DISCOVERY INTERFACE: Functional Group Dependence of Solute Partitioning to Various Locations within a DOPC Bilayer: A Comparison of Molecular Dynamics Simulations with Experiment

Tejwani

Davis

Anderson

et al. 2011

Journal of Pharmaceutical Sciences

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Thermodynamic Group Contributions for Hydroxyl, Amino, and Methylene Groups

Cited by 46 publications

References 16 publications

Effect of (bio)surfactant type and concentration on the gas-liquid equilibrium partitioning of hydrophobic volatile organic compounds

Effect of (bio)surfactant type and concentration on the gas-liquid equilibrium partitioning of hydrophobic volatile organic compounds

Green Leaf Volatiles in the Atmosphere—Properties, Transformation, and Significance

DRUG DISCOVERY INTERFACE: Functional Group Dependence of Solute Partitioning to Various Locations within a DOPC Bilayer: A Comparison of Molecular Dynamics Simulations with Experiment

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