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2003 Volume 14 Issue 9
2003, 14(9): 881-882
Abstract:
A potent anxiolytic 4-butyl-α-agarofuran (AF-5) was synthesized from (+)dihydro-carvone.Acid catalyzed hydration of (+)dihydrocarvone and interconversion with β-O-ketone 8 and the key intermediate α,β-unsaturated ketone 5 made this synthesis more practical.
A potent anxiolytic 4-butyl-α-agarofuran (AF-5) was synthesized from (+)dihydro-carvone.Acid catalyzed hydration of (+)dihydrocarvone and interconversion with β-O-ketone 8 and the key intermediate α,β-unsaturated ketone 5 made this synthesis more practical.
2003, 14(9): 883-884
Abstract:
Several cyclic amino acids(1-4)were synthesizedfrom glycine.Isocyanate ester wasprepared asthe keyintermediate and reacted with dibromoalkanesto affordthetarget compounds.
Several cyclic amino acids(1-4)were synthesizedfrom glycine.Isocyanate ester wasprepared asthe keyintermediate and reacted with dibromoalkanesto affordthetarget compounds.
2003, 14(9): 885-886
Abstract:
Resin-bound cyclic malonic ester 1 reacted with aryl isothiocynate, then was treatedwith bromine, followed by cleavage from the resin under perchloric acid to give benzothiazoles 4.
Resin-bound cyclic malonic ester 1 reacted with aryl isothiocynate, then was treatedwith bromine, followed by cleavage from the resin under perchloric acid to give benzothiazoles 4.
2003, 14(9): 887-888
Abstract:
Phenylseleno and sulfonyl substituted allyl alcohols were synthesized stereoselectively by the three-component reaction of acetylenic sulfone, phenylselenomagnesium bromide and ketones in one-pot.
Phenylseleno and sulfonyl substituted allyl alcohols were synthesized stereoselectively by the three-component reaction of acetylenic sulfone, phenylselenomagnesium bromide and ketones in one-pot.
2003, 14(9): 889-892
Abstract:
A stereoselective synthesis of brassinolide and dolicholide, which involves construction of the side chain enantiomers by a highly stereoselective aldol reaction of aldehyde 5 with the anion of α-silyloxy ketone 6 is described.
A stereoselective synthesis of brassinolide and dolicholide, which involves construction of the side chain enantiomers by a highly stereoselective aldol reaction of aldehyde 5 with the anion of α-silyloxy ketone 6 is described.
2003, 14(9): 893-896
Abstract:
A facile and efficient synthesis of highly substituted pyrroles has been achieved by a one-pot three-component coupling reaction of aldehyde, amine and nitroalkane by triethyl orthoformate.
A facile and efficient synthesis of highly substituted pyrroles has been achieved by a one-pot three-component coupling reaction of aldehyde, amine and nitroalkane by triethyl orthoformate.
2003, 14(9): 897-900
Abstract:
Several novel 3-(substituted phenyl)isoxazole derivatives were prepared from phenylbutan-1,3-dione.Their structures were confirmed by 1H NMR, IR, and CIMS.Preliminarybioassay showed that some of them exhibited good activities toward various weeds.
Several novel 3-(substituted phenyl)isoxazole derivatives were prepared from phenylbutan-1,3-dione.Their structures were confirmed by 1H NMR, IR, and CIMS.Preliminarybioassay showed that some of them exhibited good activities toward various weeds.
2003, 14(9): 901-903
Abstract:
A new series of ferrocenesulfonyl benzimidazle has been synthesized and characterized by 1H NMR, FT-IR and elemental analysis.They are expected to have special bio-activity.
A new series of ferrocenesulfonyl benzimidazle has been synthesized and characterized by 1H NMR, FT-IR and elemental analysis.They are expected to have special bio-activity.
2003, 14(9): 904-906
Abstract:
A facile, rapid and regioselective method for the l-O-deacylation of peracylatedglycopyranoses is described which occurs under mild conditions by absorption onto alumina usingmicrowave irradiation.
A facile, rapid and regioselective method for the l-O-deacylation of peracylatedglycopyranoses is described which occurs under mild conditions by absorption onto alumina usingmicrowave irradiation.
2003, 14(9): 907-910
Abstract:
The reactions of triphenylpyrylium salt 1 with various amino acids were explored andcompared.The reactions with most α-amino acids yielded decarboxylation products 2 viadecarboxylation.The reactions with glutamic acid, lysine and ACC (1-aminocyclopropyl-carboxylic acid) gave triphenylpyridine 8, dimer 9 and acid 5a-acc, respectively.The reactionswith β and γ-amino acids yielded triphenylpyridine by intramolecular elimination.
The reactions of triphenylpyrylium salt 1 with various amino acids were explored andcompared.The reactions with most α-amino acids yielded decarboxylation products 2 viadecarboxylation.The reactions with glutamic acid, lysine and ACC (1-aminocyclopropyl-carboxylic acid) gave triphenylpyridine 8, dimer 9 and acid 5a-acc, respectively.The reactionswith β and γ-amino acids yielded triphenylpyridine by intramolecular elimination.
2003, 14(9): 911-913
Abstract:
The new type heterogeneous combined catalyst system TiCl4-(α-diimine)nickel(Ⅱ) complexes/MgCl2-SiO2/AlR3was prepared.Ethylene and 1-butene were copolymerized with thecatalysts in slurry phase.It was found that with combined catalyst, the copolymers with lowerdensity and higher branched degree were obtained.13CNMR results showed that in the obtainedcopolymers existed not only ethyl but also some other kinds of branches due to the fact thatethylene exhibits the behavior of oligomerization and copolymerizafion in-situ with combinedcatalysts.
The new type heterogeneous combined catalyst system TiCl4-(α-diimine)nickel(Ⅱ) complexes/MgCl2-SiO2/AlR3was prepared.Ethylene and 1-butene were copolymerized with thecatalysts in slurry phase.It was found that with combined catalyst, the copolymers with lowerdensity and higher branched degree were obtained.13CNMR results showed that in the obtainedcopolymers existed not only ethyl but also some other kinds of branches due to the fact thatethylene exhibits the behavior of oligomerization and copolymerizafion in-situ with combinedcatalysts.
2003, 14(9): 914-916
Abstract:
Two polymeric adsorbents, poly(methyl p-vinylbenzyl ether) and poly(phenyl p-vinylbenzyl ether), were synthesized from chloromethylated polystyrene.Their adsorption property for phenol in hexane solution was investigated.The results showed that the two adsorbents adsorb phenol from hexane solution through hydrogen-bonding and π-π stacking interaction.
Two polymeric adsorbents, poly(methyl p-vinylbenzyl ether) and poly(phenyl p-vinylbenzyl ether), were synthesized from chloromethylated polystyrene.Their adsorption property for phenol in hexane solution was investigated.The results showed that the two adsorbents adsorb phenol from hexane solution through hydrogen-bonding and π-π stacking interaction.
2003, 14(9): 917-919
Abstract:
The aqueous biphasic hydroformylation of oleyl alcohol was achieved under thermo-regulated phase transfer catalysis (TRPTC) conditions with Rh(acac)(CO)2 Ph2P[p-C6H4(OCH2CH2)25OH] (PETPP) complex catalyst formed in situ.The aldehyde yield reached 81.2% within 6 hrs under 140℃ and 5.0 MPa (CO/H2,1/1) and the separated catalysts dissolved in the aqueous phase could be reused for 3 times without evident changes in activity.
The aqueous biphasic hydroformylation of oleyl alcohol was achieved under thermo-regulated phase transfer catalysis (TRPTC) conditions with Rh(acac)(CO)2 Ph2P[p-C6H4(OCH2CH2)25OH] (PETPP) complex catalyst formed in situ.The aldehyde yield reached 81.2% within 6 hrs under 140℃ and 5.0 MPa (CO/H2,1/1) and the separated catalysts dissolved in the aqueous phase could be reused for 3 times without evident changes in activity.
2003, 14(9): 920-922
Abstract:
A new flavone diglycoside, named as pyrropetioside A 1 was isolated from Pyrrosia petiolosa.Its structrue was elucidated as 7-O-[6-O-(α-L-arabifuranosyl)-β-D-glucopyranosyl]-gossypetin by means of chemical and spectroscopic methods including IR, MS, 1D and 2D NMRtechniques.
A new flavone diglycoside, named as pyrropetioside A 1 was isolated from Pyrrosia petiolosa.Its structrue was elucidated as 7-O-[6-O-(α-L-arabifuranosyl)-β-D-glucopyranosyl]-gossypetin by means of chemical and spectroscopic methods including IR, MS, 1D and 2D NMRtechniques.
2003, 14(9): 923-925
Abstract:
Two new flavonol glycosides (1 and 2) together with two known flavonoides (3 and 4),were isolated from the whole plant of Daphniphyllum oldhami willd.The structures of 1 and 2 were elucidated as kaempferol-7-O-α-L-arabinosyl-3-O-β-D-6"-acetylglucopyranoside and kaempferol-7-O-α-L-arabinosyl-3-O-β-D-3",6"-diacetylglucopyranoside respectively.
Two new flavonol glycosides (1 and 2) together with two known flavonoides (3 and 4),were isolated from the whole plant of Daphniphyllum oldhami willd.The structures of 1 and 2 were elucidated as kaempferol-7-O-α-L-arabinosyl-3-O-β-D-6"-acetylglucopyranoside and kaempferol-7-O-α-L-arabinosyl-3-O-β-D-3",6"-diacetylglucopyranoside respectively.
2003, 14(9): 926-929
Abstract:
A new flavan-3-ol glucoside, (-)-afzelechin-7-O-β-D-glucopyranoside (1), has beenisolated from the stem of Daphniphyllum oldhami.The structure of the new compound waselucidated on the basis of detailed spectroscopic analysis and comparison with related compounds.
A new flavan-3-ol glucoside, (-)-afzelechin-7-O-β-D-glucopyranoside (1), has beenisolated from the stem of Daphniphyllum oldhami.The structure of the new compound waselucidated on the basis of detailed spectroscopic analysis and comparison with related compounds.
2003, 14(9): 930-931
Abstract:
A new benzophenone, securiphenone A was isolated from the roots of Securidaca inappendiculata.Its structure was determined as 2, 3-methylenedioxy-4-methoxybenzophenoneby spectroscopic methods.
A new benzophenone, securiphenone A was isolated from the roots of Securidaca inappendiculata.Its structure was determined as 2, 3-methylenedioxy-4-methoxybenzophenoneby spectroscopic methods.
2003, 14(9): 932-933
Abstract:
A new iridoid glycoside 1 and a new iridoid 2 were isolated from the whole plant of Pedicularis kansuensis f.albiflora.Their structures were elucidated by spectroscopic methods.
A new iridoid glycoside 1 and a new iridoid 2 were isolated from the whole plant of Pedicularis kansuensis f.albiflora.Their structures were elucidated by spectroscopic methods.
2003, 14(9): 934-935
Abstract:
A new cyclic octapeptide (schnabepeptide B) was isolated from the aerial part of Schnabelia tetradonta (Sun) C.Y.Wu et C.Chen (Lamiaceae).Its structure was elucidated as cyclo-(NH-Trp-Gly1-Leu1-Gly2-Pro1-Pro2-Leu2-Pro3-CO) on the basis of extensive 2D NMR andMS spectra.
A new cyclic octapeptide (schnabepeptide B) was isolated from the aerial part of Schnabelia tetradonta (Sun) C.Y.Wu et C.Chen (Lamiaceae).Its structure was elucidated as cyclo-(NH-Trp-Gly1-Leu1-Gly2-Pro1-Pro2-Leu2-Pro3-CO) on the basis of extensive 2D NMR andMS spectra.
2003, 14(9): 936-938
Abstract:
Phytochemical investigation of Lagotis yunnanensis led to the isolation and identification of a new iridoid glucoside 1, named as 10-O-(3, 4-dimethoxy-(E)-cinnamoyl)aucubin.Its structure was elucidated by spectroscopic methods.
Phytochemical investigation of Lagotis yunnanensis led to the isolation and identification of a new iridoid glucoside 1, named as 10-O-(3, 4-dimethoxy-(E)-cinnamoyl)aucubin.Its structure was elucidated by spectroscopic methods.
2003, 14(9): 939-941
Abstract:
Two new bromophenols were isolated from Rhodomela confervoides.Their structrues were elucidated as 2, 2', 3-tribromo-3', 4, 4', 5-tetrahydroxy-6'-hydroxymethyldiphenylmethane and 2, 2', 3-tribromo-3', 4, 4', 5-tetrahydroxy-6'-ethyloxymethyldiphenylmethane by spectroscopic methods including IR, HREIMS, 1D and 2D NMR techniques.
Two new bromophenols were isolated from Rhodomela confervoides.Their structrues were elucidated as 2, 2', 3-tribromo-3', 4, 4', 5-tetrahydroxy-6'-hydroxymethyldiphenylmethane and 2, 2', 3-tribromo-3', 4, 4', 5-tetrahydroxy-6'-ethyloxymethyldiphenylmethane by spectroscopic methods including IR, HREIMS, 1D and 2D NMR techniques.
2003, 14(9): 942-945
Abstract:
A series of novel chiral tetrahedral heterometal clusters have firstly been separated oncellulose tris-(3,5-dimethylphenylcarbamate) stationary phase by high performance liquid chrom-atography, using hexane as the mobile phase with various alcohols as modifiers.
A series of novel chiral tetrahedral heterometal clusters have firstly been separated oncellulose tris-(3,5-dimethylphenylcarbamate) stationary phase by high performance liquid chrom-atography, using hexane as the mobile phase with various alcohols as modifiers.
2003, 14(9): 946-947
Abstract:
Octadecylsilanized silica (ODS) was coated with meso-octamethylcalix[4]pyrrole to obtain a novel calix[4]pyrrole containing stationary phase for HPLC.Compared to ODS, the new stationary phase showed a relatively large retention and an improved separation for phenolic compounds and organic anions, using pure water as mobile phase.The results can be ascribed to the interaction between analytes and calix[4]pyrrole.
Octadecylsilanized silica (ODS) was coated with meso-octamethylcalix[4]pyrrole to obtain a novel calix[4]pyrrole containing stationary phase for HPLC.Compared to ODS, the new stationary phase showed a relatively large retention and an improved separation for phenolic compounds and organic anions, using pure water as mobile phase.The results can be ascribed to the interaction between analytes and calix[4]pyrrole.
2003, 14(9): 948-951
Abstract:
The second-order optical nonlinearity of CdS nanoparticles with different diameters of 28.0, 30.0, 31.5, 50.0, and 91.0 Å was studied by hyper-Rayleigh scattering technique.Results show that the first-order hyperpolarizability β value per CdS particle decreases as size is reduced to diameter of 31.5 Å; however, as CdS size further decreases, this trend is reversed and β value increases.Substantially, the normalized β value per CdS formula unit, β0, exhibits systematic enhancement with decreasing size.This phenomenon is interpreted in terms of a so-called surface contribution mechanism.
The second-order optical nonlinearity of CdS nanoparticles with different diameters of 28.0, 30.0, 31.5, 50.0, and 91.0 Å was studied by hyper-Rayleigh scattering technique.Results show that the first-order hyperpolarizability β value per CdS particle decreases as size is reduced to diameter of 31.5 Å; however, as CdS size further decreases, this trend is reversed and β value increases.Substantially, the normalized β value per CdS formula unit, β0, exhibits systematic enhancement with decreasing size.This phenomenon is interpreted in terms of a so-called surface contribution mechanism.
2003, 14(9): 952-954
Abstract:
A novel approach for analysis of amino acids in individual erythrocytes was established.In this method, the derivatization reagent was introduced into the living cells by electroporation.After derivatization, the amino acids in a single cell were determined by capillary electrophoresiswith laser-induced fluorescence detection.
A novel approach for analysis of amino acids in individual erythrocytes was established.In this method, the derivatization reagent was introduced into the living cells by electroporation.After derivatization, the amino acids in a single cell were determined by capillary electrophoresiswith laser-induced fluorescence detection.
2003, 14(9): 955-957
Abstract:
The corrosion inhibition of a green scale inhibitor, polyepoxysuccinic acid (PESA) was studied based on dynamic tests.It is found that when PESA is used alone, it had good corrosion inhibition.So, PESA should be included in the category of corrosion inhibitors.It is not only a kind of green scale inhibitor, but also a green corrosion inhibitor.The synergistic effect between PESA and Zn2+ or sodium gluconate is poor.However, the synergistic effect among PESA, Zn2+ and sodium gluconate is excellent, and the corrosion inhibition efficiency for carbon steel is higher than 99%.Further study of corrosion inhibition mechanism reveals that corrosion inhibition of PESA is not affected by carboxyl group, but by the oxygen atom inserted The existence of oxygen atom in PESA molecular structure makes it easy to form stable chelate with pentacyclic structure.
The corrosion inhibition of a green scale inhibitor, polyepoxysuccinic acid (PESA) was studied based on dynamic tests.It is found that when PESA is used alone, it had good corrosion inhibition.So, PESA should be included in the category of corrosion inhibitors.It is not only a kind of green scale inhibitor, but also a green corrosion inhibitor.The synergistic effect between PESA and Zn2+ or sodium gluconate is poor.However, the synergistic effect among PESA, Zn2+ and sodium gluconate is excellent, and the corrosion inhibition efficiency for carbon steel is higher than 99%.Further study of corrosion inhibition mechanism reveals that corrosion inhibition of PESA is not affected by carboxyl group, but by the oxygen atom inserted The existence of oxygen atom in PESA molecular structure makes it easy to form stable chelate with pentacyclic structure.
2003, 14(9): 958-961
Abstract:
The catalytic property of propylene dimerization by several nickel (Ⅱ), cobalt (Ⅱ) complexes containing N-P bidentate ligands was studied in combination with organoaluminum co-catalysts.The effects of the type of aluminum co-catalysts and its relative amount, the nature of precursors in terms of ligand backbone and metal center were investigated.The results indicated that precursor I (N,N-dimethyl-2-(diphenylphosphino) aniline nickel (Ⅱ) dichloride)exhibited high activity in propylene dimerization in the presence of the strong Lewis acid Et3Al2Cl3,whereas low productivity by its cobalt analogues was observed under identical reaction conditions.
The catalytic property of propylene dimerization by several nickel (Ⅱ), cobalt (Ⅱ) complexes containing N-P bidentate ligands was studied in combination with organoaluminum co-catalysts.The effects of the type of aluminum co-catalysts and its relative amount, the nature of precursors in terms of ligand backbone and metal center were investigated.The results indicated that precursor I (N,N-dimethyl-2-(diphenylphosphino) aniline nickel (Ⅱ) dichloride)exhibited high activity in propylene dimerization in the presence of the strong Lewis acid Et3Al2Cl3,whereas low productivity by its cobalt analogues was observed under identical reaction conditions.
2003, 14(9): 962-965
Abstract:
Results of triplet-triplet energy transfer from biacetyl to OPVs and OPV triplet state quenching by 1, 4-diazabicyclo[2.2.2] octane (DABCO) suggested that triplet state of oligophenylenevinylenes(OPVs) directly takes part in their photooxidative degradation instead of just generating singlet oxygen.
Results of triplet-triplet energy transfer from biacetyl to OPVs and OPV triplet state quenching by 1, 4-diazabicyclo[2.2.2] octane (DABCO) suggested that triplet state of oligophenylenevinylenes(OPVs) directly takes part in their photooxidative degradation instead of just generating singlet oxygen.
2003, 14(9): 966-968
Abstract:
The chemoselectivities of PdCl2 and CuCl2-catalyzed oligomerization of 3, 3-dimethyl-butyne:1, 3, 5-tri-tert-butylbenzene, 2, 2, 7, 7-tetramethyl-3, 6-dichloro-3, 5-octadiene and 2, 2, 7,7- tetramethyl-3,5-octadiyne were obtained, respectively, by regulating the polarity of the solvent.
The chemoselectivities of PdCl2 and CuCl2-catalyzed oligomerization of 3, 3-dimethyl-butyne:1, 3, 5-tri-tert-butylbenzene, 2, 2, 7, 7-tetramethyl-3, 6-dichloro-3, 5-octadiene and 2, 2, 7,7- tetramethyl-3,5-octadiyne were obtained, respectively, by regulating the polarity of the solvent.
2003, 14(9): 969-972
Abstract:
The preparation process of γ-Al2O3 nanofiltration membranes were studied by N2 absorption and desorption test and retention rate vs thickness gradient curve method.It was found that template and thermal treatment were key factors for controlling pore size and its distribution.Under the optimized experimental conditions, the BJH (Barret-Joyner-Halenda) desorption average pore diameter, BJH desorption cumulative volume of pores and BET (Brunauer-Emmett-Teller) surface area of obtained membranes were about 3.9 nm, 0.33 cm3/g and 245 m2/g respectively, the pore size distribution was very narrow.Pore size decreased with the increasing of thickness and no evident change after the dense top layer was formed.The optimum thickness can be controlled by retention rate vs thickness gradient curve method.
The preparation process of γ-Al2O3 nanofiltration membranes were studied by N2 absorption and desorption test and retention rate vs thickness gradient curve method.It was found that template and thermal treatment were key factors for controlling pore size and its distribution.Under the optimized experimental conditions, the BJH (Barret-Joyner-Halenda) desorption average pore diameter, BJH desorption cumulative volume of pores and BET (Brunauer-Emmett-Teller) surface area of obtained membranes were about 3.9 nm, 0.33 cm3/g and 245 m2/g respectively, the pore size distribution was very narrow.Pore size decreased with the increasing of thickness and no evident change after the dense top layer was formed.The optimum thickness can be controlled by retention rate vs thickness gradient curve method.
2003, 14(9): 973-976
Abstract:
The chemical composition, morphology of the particles of positively charged layered double hydroxides (LDHs) were studied by ICP, Mastersizer, TEM.The preliminary results indicated that with adding LDHs to 1% laponite dispersion the yield stress oflaponite/LDHs mixed dispersions increased at first, then decreased dramatically to a minimum, and the yield stress rose again when LDHs increased further.
The chemical composition, morphology of the particles of positively charged layered double hydroxides (LDHs) were studied by ICP, Mastersizer, TEM.The preliminary results indicated that with adding LDHs to 1% laponite dispersion the yield stress oflaponite/LDHs mixed dispersions increased at first, then decreased dramatically to a minimum, and the yield stress rose again when LDHs increased further.
2003, 14(9): 977-978
Abstract:
Natural cellulose with the crystal form of cellulose Ⅰ, when treated with condensed lye(e.g.18%NaOH), can change into new crystal form of cellulose Ⅱ.But the nano-crystallinecellulose(NCC) can do it when only treated with dilute lye (e.g.1%NaOH) at room temperatureand even can dissolve into slightly concentrated lye (e.g.4%NaOH).
Natural cellulose with the crystal form of cellulose Ⅰ, when treated with condensed lye(e.g.18%NaOH), can change into new crystal form of cellulose Ⅱ.But the nano-crystallinecellulose(NCC) can do it when only treated with dilute lye (e.g.1%NaOH) at room temperatureand even can dissolve into slightly concentrated lye (e.g.4%NaOH).
2003, 14(9): 979-982
Abstract:
In order to obtain mechanically stable membrane for practical application, the imprinted polymer was synthesized in the pores of polyfluoromembrane, the binding and transport ability of the membrane were studied.
In order to obtain mechanically stable membrane for practical application, the imprinted polymer was synthesized in the pores of polyfluoromembrane, the binding and transport ability of the membrane were studied.
2003, 14(9): 983-986
Abstract:
A new method of indirect determination of ascorbic acid(Vc) with ammonium sulfate and isopropyl alcohol by extraction-flotation of copper is studied in this paper.It shows that a small amount of Cu(Ⅱ) can be reduced to Cu(Ⅰ) by Vc, then Cu(Ⅰ) reacted with the SCN-,which precipitated on the interface of isopropyl alcohol and H2O.A good linear relationship is observed between the flotation yield(E) of Cu(Ⅱ) and the amount of Vc.The detection limit for Vc is 1.76μg/mL.The method is simple, rapid (5 min), but suffers from little interference of common anions and cations.It has been successfully applied for the determination of Vc in fruits.
A new method of indirect determination of ascorbic acid(Vc) with ammonium sulfate and isopropyl alcohol by extraction-flotation of copper is studied in this paper.It shows that a small amount of Cu(Ⅱ) can be reduced to Cu(Ⅰ) by Vc, then Cu(Ⅰ) reacted with the SCN-,which precipitated on the interface of isopropyl alcohol and H2O.A good linear relationship is observed between the flotation yield(E) of Cu(Ⅱ) and the amount of Vc.The detection limit for Vc is 1.76μg/mL.The method is simple, rapid (5 min), but suffers from little interference of common anions and cations.It has been successfully applied for the determination of Vc in fruits.
2003, 14(9): 987-990
Abstract:
In this paper, we calculated 37 structural descriptors of 174 organic compounds.The 154 molecules were used to derive quantitative structure-infinite dilution activity coefficient relationship by genetic programming, the other 20 compounds were used to test the model.The result showed that molecular partition property and three-dimensional structural descriptors have significant influence on the infinite dilution activity coefficients.
In this paper, we calculated 37 structural descriptors of 174 organic compounds.The 154 molecules were used to derive quantitative structure-infinite dilution activity coefficient relationship by genetic programming, the other 20 compounds were used to test the model.The result showed that molecular partition property and three-dimensional structural descriptors have significant influence on the infinite dilution activity coefficients.
