Prediction of autoignition temperatures (AITs) for hydrocarbons and compounds containing heteroatoms by the quantitative structure–property relationship

Kim, Yeong Suk; Lee, Sung Kwang; Kim, Jae Hyun; Kim, Jung Sup; No, Kyoung Tai

doi:10.1039/b207203c

Cited by 26 publications

(13 citation statements)

References 14 publications

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“…Highly efficient reductive ring opening of the lactols 2 and 3 with NaBH4 was performed in EtOH providing corresponding diols 4 [20] and 5 . Standard mesylation of diols 4 and 5 led smoothly to dimesylated derivatives 6 [20] and 7 .…”

Section: Resultsmentioning

confidence: 99%

N‐Benzyl Substitution of Polyhydroxypyrrolidines: The Way to Selective Inhibitors of Golgi α‐Mannosidase II

et al. 2018

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Inhibition of the biosynthesis of complex N-glycans in the Golgi apparatus influences progress of tumor growth and metastasis. Golgi α-mannosidase II (GMII) has become a therapeutic target for drugs with anticancer activities. One critical task for successful application of GMII drugs in medical treatments is to decrease their unwanted co-inhibition of lysosomal α-mannosidase (LMan), a weakness of all known potent GMII inhibitors. A series of novel N-substituted polyhydroxypyrrolidines was synthesized and tested with modeled GH38 α-mannosidases from Drosophila melanogaster (GMIIb and LManII). The most potent structures inhibited GMIIb (K =50-76 μm, as determined by enzyme assays) with a significant selectivity index of IC (LManII)/IC (GMIIb) >100. These compounds also showed inhibitory activities in in vitro assays with cancer cell lines (leukemia, IC =92-200 μm) and low cytotoxic activities in normal fibroblast cell lines (IC >200 μm). In addition, they did not show any significant inhibitory activity toward GH47 Aspergillus saitoiα1,2-mannosidase. An appropriate stereo configuration of hydroxymethyl and benzyl functional groups on the pyrrolidine ring of the inhibitor may lead to an inhibitor with the required selectivity for the active site of a target α-mannosidase.

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Section: Resultsmentioning

confidence: 99%

N‐Benzyl Substitution of Polyhydroxypyrrolidines: The Way to Selective Inhibitors of Golgi α‐Mannosidase II

et al. 2018

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“…Evaporation of solvent and column chromatography (ethyl acetate/n-hexane: 20/80) afforded benzyl ether 18 as a white solid (3.10 g, 93%). m. p.73e74 C; ½a 28 D À48.9 (c 1.6, CH 2 Cl 2 ); R f 0.5 (ethyl acetate/n-hexane: 30 An ice-cold solution of 18 (0.30 g, 0.86 mmol) in TFA-H 2 O (3 mL, 3:2) was stirred for 15 min at 0 C and at 25 C for 3 h. Trifluoroacetic acid was co-evaporated with toluene at rotary evaporator using high vacuum to furnish hemiacetal as a thick liquid (crude wt¼0.24 g). To an ice-cooled solution of hemiacetal (0.24 g, 0.75 mmol) in acetoneewater (5 mL, 5:1) was added sodium metaperiodate (0.24 g, 1.12 mmol) and the solution was stirred for 1 h at 25 C. Solvent was evaporated on rotary evaporator and the residue was extracted with chloroform (10 mLÂ3).…”

Section: -Benzyloxycarbonylamino-3-deoxy-5-o-ptoluenesulphonyl-12-omentioning

confidence: 99%

Synthesis, conformational study, glycosidase inhibitory activity and molecular docking studies of dihydroxylated 4- and 5-amino-iminosugars

Kasture

Kalamkar

Nair

et al. 2015

Carbohydrate Research

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“… a Ref 50, b Ref 49, c Ref 55, d Ref 56, e Ref 57, f Ref 58, g Ref 59, h Ref 60, i Ref 61, j Ref 48, k Ref 62, l Ref 63, m Ref 64. …”

Section: Figurementioning

confidence: 99%

Laser-Driven Calorimetry of Single-Component Liquid Hydrocarbons

Presser

Nazarian

2017

Energy Fuels

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A novel laser-heating technique, referred to as the laser-driven thermal reactor (LDTR), was used to determine sample thermal (exothermic/endothermic) behavior, specific heat release rate, and total specific heat release of three volatile single-component liquid hydrocarbons, i.e., n-decane, n-butylcyclohexane and n-butylbenzene. The objective was to demonstrate measurement repeatability and extend the LDTR model from earlier investigations. The experimental apparatus consists of a copper sphere-shaped reactor mounted within a vacuum chamber, with sample and substrate supported on a thermocouple near the center of the reactor. The reactor is heated from opposing sides by a near-infrared laser to achieve nearly uniform sample temperature. The change in temperature with time (i.e., thermogram) is compared to a previously recorded baseline (no liquid sample) thermogram. A model, based on thermal energy conservation, is used to evaluate the thermograms for the thermochemical characteristics of interest. This study represents a step toward applying this technique to more complex volatile multi-component fuels of unspecified composition. Results for the LDTR were compared with a differential scanning calorimetry/thermal gravimetric analysis (DSC/TGA) instrument. The model analysis was extended to include an estimation of the hydrocarbon mass change with increasing temperature, based on the temporal change in the specific heat release rate. An estimate of the total specific heat release was obtained for these three liquid hydrocarbons and found to be consistent with the literature values when the measurements were carried out under suitable operating conditions.

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Prediction of autoignition temperatures (AITs) for hydrocarbons and compounds containing heteroatoms by the quantitative structure–property relationship

Cited by 26 publications

References 14 publications

N‐Benzyl Substitution of Polyhydroxypyrrolidines: The Way to Selective Inhibitors of Golgi α‐Mannosidase II

N‐Benzyl Substitution of Polyhydroxypyrrolidines: The Way to Selective Inhibitors of Golgi α‐Mannosidase II

Synthesis, conformational study, glycosidase inhibitory activity and molecular docking studies of dihydroxylated 4- and 5-amino-iminosugars

Laser-Driven Calorimetry of Single-Component Liquid Hydrocarbons

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