Co-reporter:Chao Yu, Shutian Wu, Yang Zhao, Zuoxiang Zeng, and Weilan Xue
Journal of Chemical & Engineering Data August 10, 2017 Volume 62(Issue 8) pp:2244-2244
Publication Date(Web):July 5, 2017
DOI:10.1021/acs.jced.6b00941
Liquid–liquid equilibrium (LLE) data of water + butyric acid + {butanal or n-butanol} ternary systems were determined at T = 293.15, 308.15, and 323.15 K and p = 0.1 MPa. The ternary systems investigated display Type I behavior of LLE. Nonrandom two-liquid (NRTL) and universal quasichemical (UNIQUAC) activity coefficient models were applied here to fit the experimental results, and the root-mean-square deviations (RMSD) between experimental data and calculated ones were considered in the calculation. The results indicated that the LLE data were well-fitted with both models, in which the RMSD were less than 0.0124. Moreover, solute and diluent compositions in each equilibrium phase were used to calculate the distribution coefficient (D) and the selectivity (S).
Co-reporter:Chao Yu, Shutian Wu, Zhijuan Huang, Yang Zhao, Zuoxiang Zeng, Weilan Xue
Journal of Molecular Liquids 2016 Volume 224(Part A) pp:139-145
Publication Date(Web):December 2016
DOI:10.1016/j.molliq.2016.09.094
•We measured solubility of Co(OTs)2·6H2O and Ni(OTs)2·6H2O in water/ethanol mixtures.•The experimental data were correlated by the (CNIBS)/Redlich-Kister model.•We proposed two possible water/ethanol clusters [(water)2-ethanol, water-(ethanol)3].•Five special values of x0 were obtained by the (CNIBS)/Redlich-Kister model.•We calculated the hydrogen-bond between solute and solvent by Materials Studio DMol3.Water/ethanol complexation inducing solubility variation of transition-metal p-toluenesulfonates (tosylates) was investigated. The solubilities of hexaquocobalt(II) bis (p-toluenesulfonate) [Co(OTs)2·6H2O] and hexaquonickel(II) bis (p-toluenesulfonate) [Ni(OTs)2·6H2O] in water/ethanol mixtures were measured at T = 298.15 K. All the experimental data were well-correlated by the (CNIBS)/Redlich-Kister model. A distinct variation phenomenon of solubility was observed when the mole fraction of ethanol (x0) changed from 0.000–1.000. Based on the experimental data, two kinds of possible water/ethanol clusters [(water)2-ethanol and water-(ethanol)3] were proposed, and five special values of x0 (x0,1 − x0,5) were obtained by a mathematical study of the (CNIBS)/Redlich-Kister model. The interactions of hydrogen bonds between tosylates and water (or ethanol, water/ethanol clusters) were calculated by Materials Studio DMol3. The formation and change of the above clusters at special values of x0 were analyzed, based on which, the variation of solubility induced by water/ethanol complexation was investigated.
Co-reporter:Juan Li; Zuo-Xiang Zeng; Li Sun; Wei-Lan Xue;Hui-Hui Wang
Journal of Chemical & Engineering Data 2016 Volume 61(Issue 3) pp:1192-1198
Publication Date(Web):February 11, 2016
DOI:10.1021/acs.jced.5b00814
The solubilities of trans-cinnamic acid (t-CA) in methanol, ethanol, propanol, n-butanol, isopropyl alcohol, and isobutyl alcohol were measured by a synthetic method at temperatures ranging from (283.15 to 333.15) K. The modified Apelblat equation, the λh equation, and activity coefficient models (nonrandom two-liquid, NRTL; universal quasichemical, UNIQUAC) were used to correlate these data. It was found that all of the models show good agreement with the experimental data, and the modified Apelblat equation and NRTL model give better correlation results. Furthermore, on the basis of the NRTL model and experimental data, the thermodynamic excess functions (GE, SE, HE) of t-CA + alcohols (methanol, ethanol, propanol, n-butanol, isopropyl alcohol, and isobutyl alcohol) system were determined.
Co-reporter:Hongjie Xu; Zuoxiang Zeng; Weilan Xue;Kun Li
Journal of Chemical & Engineering Data 2016 Volume 61(Issue 5) pp:1886-1894
Publication Date(Web):April 12, 2016
DOI:10.1021/acs.jced.6b00037
The solubility of ethyl p-aminobenzoate (EPAB) was measured in six different alcohols (methanol, ethanol, n-propanol, n-butanol, isobutyl alcohol, isoamyl alcohol) within (283.15 to 327.15) K by the last solid disappearance method. The solubility increases with increasing temperature. The decreasing order satisfies the following sequence: methanol > ethanol > n-propanol > n-butanol > isoamyl alcohol > isobutyl alcohol. Four models, including modified Apelblat equation, λh model, NRTL model, and Wilson model, were used to correlate the experimental data of EPAB. It is found that the modified Apelblat equation, NRTL model, and Wilson model were suitable to correlate the solubility of EPAB in the selected solvents with an overall RAD less than 2%. In addition, the changes of thermodynamic properties of solution [standard molar enthalpy (ΔdisHo), standard molar entropy (ΔdisSo), and standard molar Gibbs energy (ΔdisGo)] were obtained. The results indicate that the dissolution process of EPAB in these alcohols is endothermic and an entropy-driven process.
Co-reporter:Chao Yu, Zuo-Xiang Zeng, and Wei-Lan Xue
Industrial & Engineering Chemistry Research 2015 Volume 54(Issue 15) pp:3961-3967
Publication Date(Web):March 27, 2015
DOI:10.1021/ie5049753
The solubilities of hexaquonickel(II) bis(p-toluenesulfonate) [Ni(OTs)2·6H2O] in an ethanol–water mixture containing a mole fraction of 0−0.342 ethanol were measured at temperatures ranging from 288.15 to 333.15 K by using a synthetic method. The experimental data were fitted using the van’t Hoff plot, the modified Apelblat equation, the general single model, and the hybrid model. All of these models show good agreement with the experimental data. The solubility of Ni(OTs)2·6H2O increases with an increase of the temperature and the initial mole fraction of ethanol in the mixed solvents. Further, the molecular modeling studies using Materials Studio DMol3 (Accelrys Software Inc.) indicated that the solubility of Ni(OTs)2·6H2O depends not only on the polarities of the solvents but also on the interactions between Ni(OTs)2·6H2O and solvent molecules. The enthalpy, Gibbs energy, and entropy of the solution process were derived by the modified van’t Hoff equation.
Co-reporter:Xu Gao; Wei-Lan Xue; Zuo-Xiang Zeng;Xin-ran Fan
Journal of Chemical & Engineering Data 2015 Volume 60(Issue 8) pp:2273-2279
Publication Date(Web):July 6, 2015
DOI:10.1021/acs.jced.5b00135
The solubility data of N-tert-butylacrylamide (TBA) in the ethyl acetate, ethanol,dichloromethane, water, formamide, N,N-dimethylformamide (DMF), and N,N-dimethylacetamide (DMAC) at temperatures ranging from (279.15 to 353.15) K were measured by synthetic method. The experimental data were correlated by the van’t Hoff plot, modified Apelblat equation, and two local composition models (NRTL and UNIQUAC), respectively. It was found that modified Apelblat equation could obtain the better correlation results than the other three models. In addition, the standard enthalpy, standard entropy and Gibbs free energy change for the solution process were calculated from the solubility data by the van’t Hoff analysis. Furthermore, on the basis of the NRTL model and experimental data, the thermodynamic excess functions (GE,SE,HE) of TBA + solvents (ethyl acetate, ethanol, dichloromethane, water, formamide, DMF, DMAC) systems were determined.
Co-reporter:Zhi-Hong Yang, Zuo-Xiang Zeng, Li Sun, Wei-Lan Xue, and Nan Chen
Journal of Chemical & Engineering Data 2014 Volume 59(Issue 9) pp:2725-2731
Publication Date(Web):August 14, 2014
DOI:10.1021/je500222s
The solubilities of lauric acid in methanol, ethanol, propanol, n-butanol, n-pentanol, n-hexanol, isobutanol, and isoamylol were measured by synthetic method in the temperature ranging from (276.17 to 306.12) K. Results of these measurements were correlated by the modified Apelblat equation, the λh equation and activity coefficient models (NRTL and UNIQUAC). It was found that the modified Apelblat equation and the λh equation gave better correlation results. The thermodynamic properties of the solution process, including the Gibbs energy, enthalpy, and entropy were calculated by the van’t Hoff analysis.
Co-reporter:Zuo-xiang Zeng, Li Cui, Wei-Lan Xue, and Nan-Ke Ma
Industrial & Engineering Chemistry Research 2013 Volume 52(Issue 23) pp:8070-8078
Publication Date(Web):May 19, 2013
DOI:10.1021/ie400818j
The adsorption behavior of 12-phosphotungstic acid (12-HPW) on silica gel in aqueous solution was studied by a batch method. It was assumed that the adsorption of 12-HPW on silica gel is due to two species: One is (≡Si—OH2)+·(H2PW12O40)− and/or (≡Si—OH2)+·(H5P2W18O62)−, and the other is the bulk 12-HPW species. The two species adsorb by chemisorption and physisorption, respectively. A model is proposed to correlate the saturated chemisorption capacity limit with the molar percentage of (≡Si—OH2)+·(H2PW12O40)−, that is, a qLc–z1 equation. The adsorption equilibrium data (qe–Ce isotherms) were measured and fitted by several models, namely, the Langmuir, Freundlich, and Dubini–Radushkevich (D–R) models, and the mean feature concentration (Ce′) was determined at different temperatures to distinguish chemisorption from physisorption. The values of the correlation coefficient (R2) show that the Freundlich model is more suitable than the Langmuir model. From the D–R model, the experimental saturated chemisorption capacity (qSe) was obtained, which suggests that (≡Si—OH2)+·(H5P2W18O62)− hardly exists during the adsorption process (z1 → 1). The values of the mean free energy (E) calculated from the D–R isotherm equation indicate that the adsorption of 12-HPW on silica gel occurs by sequential chemical and physical mechanisms. The thermodynamic parameters ΔG0, ΔH0, and ΔS0 for the chemisorption and physisorption processes indicate that the overall adsorption is spontaneous and that higher temperatures contribute to chemisorption, whereas physisorption is favored at lower temperatures.
Co-reporter:Xiaoling Xiao;Zuoxiang Zeng;Qingjuan Kong;Wanyu Zhu
Polymer Engineering & Science 2013 Volume 53( Issue 3) pp:482-490
Publication Date(Web):
DOI:10.1002/pen.23287
Abstract
The isothermal crystallization kinetics and melting behaviors after isothermal crystallization of poly(butylene terephthalate) (PBT) and poly(butylene terephthalate-co-fumarate) (PBTF) containing 95/5, 90/10, and 80/20 molar ratios of terephthalic acid/fumaric acid were investigated by differential scanning calorimetry. The equilibrium melting temperatures of these polymers were estimated by Hoffman–Weeks equation. So far as the crystallization kinetics was concerned, the Avrami equation was applied and the values of the exponent n for all these polymers are in the range of 2.50–2.96, indicating that the addition of fumarate does not affect the geometric dimension of PBT crystal growth. Crystallization activation energy (ΔE) and nucleation constant (Kg) of PBTF copolymers are higher than that of PBT homopolymer, suggesting that the introduction of fumarate hinders the crystallization of PBT in PBTF. POLYM. ENG. SCI., 2013. © 2012 Society of Plastics Engineers
Co-reporter:Zuo-xiang Zeng, Si-long Yu, Wei-lan Xue, and Xiao-nan Li
Industrial & Engineering Chemistry Research 2012 Volume 51(Issue 14) pp:5374-5374
Publication Date(Web):March 29, 2012
DOI:10.1021/ie300582w
Co-reporter:Zuo-Xiang Zeng, Jing Chen, Wei-Lan Xue, and Liang-Jie Huang
Industrial & Engineering Chemistry Research 2011 Volume 50(Issue 6) pp:3592-3597
Publication Date(Web):February 9, 2011
DOI:10.1021/ie102089x
The solubility of ammonia in ethanol was measured by a static−analytic method. The total pressure is up to about 0.4 MPa, and temperature ranges from (277.35 to 318.25) K. The relationship between the partial molar volume of ammonia infinitely diluted in ethanol and temperature is obtained by measuring the density of (ethanol + ammonia) solution. The experimental results are used to determine the (molality scale based) Henry’s constant of ammonia in ethanol, where the activity in the liquid phase is calculated by applying the molality scale based Gibbs excess energy model of Pitzer.
Co-reporter:Jing Chen, Zuo-Xiang Zeng, Wei-Lan Xue, Dan Wang, and Yu Huang
Industrial & Engineering Chemistry Research 2011 Volume 50(Issue 20) pp:11755-11762
Publication Date(Web):September 12, 2011
DOI:10.1021/ie2012714
The solubilities of decahydropyrazino[2,3-b]pyrazine (DHPP) in methanol, ethanol, and 2-propanol were measured at temperatures ranging from 274.95 to 354.75 K. The last crystal disappearance method was used to determine the solubility of DHPP. The experimental data were correlated by the van’t Hoff plot, λh (Buchowski) equation, modified Apelblat equation, and two local composition models (Wilson and NRTL). Moreover, the densities of (DHPP + water) solution were measured from 274.25 to 355.95 K, and the liquid molar volume of DHPP, Vm1(T), was obtained and used to calculate the parameters in the Wilson model. It was found that NRTL model gave the best correlation results. On the basis of the NRTL model and experimental data, the thermodynamic excess functions (ΔGE, ΔSE, and ΔHE) of DHPP + alcohols (methanol, ethanol, and 2-propanol) systems were determined. Furthermore, the infinite-dilution activity coefficient and the infinite-dilution reduced excess enthalpy (γ1∞ and ΔHE1∞) were derived.
Co-reporter:Zuo-xiang Zeng, Qing-juan Kong, Wei-lan Xue, and Xiong-jun Yuan
Journal of Chemical & Engineering Data 2011 Volume 56(Issue 3) pp:551-555
Publication Date(Web):February 11, 2011
DOI:10.1021/je101180r
The isobaric vapor−liquid equilibrium (VLE) data of the binary system N,N-dimethylaniline + 2-amino-3-methylpyridine were collected at (5.158 and 8.041) kPa. The activity coefficients of the system were correlated with the Van Laar and UNIQUAC models. The results showed that the calculated values of the vapor phase mole fraction and boiling temperature by the two models agreed well with the experimental data. Furthermore, the activity coefficients at infinite dilution were also presented. The VLE data were shown to be thermodynamically consistent by both the Herington consistency and point consistency tests.
Co-reporter:Zuo-Xiang Zeng, Xiao-Nan Li, Wei-Lan Xue, Chuan-Shun Zhang and Shi-Chao Bian
Industrial & Engineering Chemistry Research 2010 Volume 49(Issue 12) pp:5543-5548
Publication Date(Web):May 10, 2010
DOI:10.1021/ie9014342
The heat capacity (Cp) of methyl carbamate (MC) was measured with an adiabatic calorimeter. The standard enthalpy of formation (ΔfH0(cr, 298.15 K)) and the standard entropy (S0(cr, 298.15 K)) for MC were determined. Thus, Cp(T) values of MC were obtained for the crystal and liquid forms in the temperature range of 298.15−433.10 K. A quadratic trinomial was used to correlate the data of Cp(T). The enthalpy of fusion of MC was measured using differential scanning calorimetry (DSC), and its sublimation enthalpy was estimated. The gas-phase standard enthalpy of formation (ΔfH0(g, 298.15 K)) of MC was calculated via the method of group contribution developed by Benson. Based on the above data, the values of ΔfH0(cr, 298.15 K) and S0(cr, 298.15 K) of MC were estimated to be −513.57 kJ/mol and 77.1 J mol−1 K−1, respectively. A thermochemical cycle including a reversible reaction was designed to examine the reliability of the estimated values by measuring the equilibrium constant of the reaction. The results showed that the estimated values for MC were acceptable.
Co-reporter:Hainan Huang;Zuoxiang Zeng;Wanyu Zhu
Polymer Engineering & Science 2009 Volume 49( Issue 4) pp:819-823
Publication Date(Web):
DOI:10.1002/pen.21321
Abstract
The physical solubilities of terephthalic acid (TPA) in the reaction system oligomeric bishydroxybutyl terephthalates—1,4-butanediol (BD) are measured using an analytic method from 449 to 507 K. The reaction system is obtained by transesterification of dimethyl terephthalate and excess BD. These results are fitted with the solubility model based on the Margules equation, and the average deviation of the model is 1.20%; the fusion enthalpies ΔHfus of TPA and infinite-dilution activity coefficients γ∞2 in the system are obtained by regressing of the experimental data. In addition, synthetic method is chosen to determine the total solubility which is complicated by chemical reaction, the results indicate that the chemical reaction start at 452–472 K. POLYM. ENG. SCI., 2009. © 2009 Society of Plastics Engineers
Co-reporter:Wei-Lan Xue, Chuan-Shun Zhang, Zuo-Xiang Zeng and Xu-Hui Chen
Journal of Chemical & Engineering Data 2009 Volume 54(Issue 4) pp:1266-1270
Publication Date(Web):March 13, 2009
DOI:10.1021/je8007843
Liquid−liquid equilibrium (LLE) data were measured under atmospheric pressure for (1-butanol + water + 2,6-diaminopyridine) at (289.55, 300.65, and 317.05) K and for (1-butanol + water + 2-aminopyridine) at (295.85, 307.15, and 319.65) K. The experimental data were correlated by the Hand equation. The correlated tie line results were compared with the experimental ones, and good agreements were obtained with an average deviation of 3 %. Both the selectivities (S) and distribution ratios (K) of the aminopyridines were calculated from the LLE data, and the results showed that 1-butanol was a suitable solvent used for the extraction of the aminopyridines from water.
Co-reporter:Zhi Yan, Wei-Lan Xue, Zuo-Xiang Zeng and Mei-Rong Gu
Industrial & Engineering Chemistry Research 2008 Volume 47(Issue 15) pp:5318-5322
Publication Date(Web):July 11, 2008
DOI:10.1021/ie071289x
The hydrolysis of cyanuric chloride is investigated as a function of temperature, pH, and cyanuric chloride concentration in liquid phase. The hydrolysis reaction is carried out in water or acetone/water system in the temperature range of 283.15−303.15 K. The hydrolysis rates of cyanuric chloride are monitored at different temperatures and at various pHs. The experiment data show that the hydrolysis rates are independent of pH value when pH ≤ 6, and increase with the pH value when pH ≥ 7. On the basis of the results, it is supposed that the hydrolysis reaction takes place by the unimolecular nucleophilic substitution (SN1) mechanism when pH ≤ 6 and by the bimolecular nucleophilic substitution (SN2) mechanism when pH ≥ 7. Kinetics models corresponding to the mechanisms are proposed as follow: −d(nA/v)/dt = 7.625 × 109e−69298/RTcA for the acidic situation and −d(nA/v)/dt = 7.112 × 1011e−59267/RTcAcB0.5 for the alkaline situation. Experiment data show that the models work well with the average deviations of 2.01% and 9.88%, respectively.
Co-reporter:Zu-Shou Yang, Zuo-Xiang Zeng, Wei-Lan Xue and Ying Zhang
Journal of Chemical & Engineering Data 2008 Volume 53(Issue 11) pp:2692-2695
Publication Date(Web):October 8, 2008
DOI:10.1021/je8005419
Co-reporter:Mian Yang, Wei-Lan Xue, Zuo-Xiang Zeng and Yi Jin
Journal of Chemical & Engineering Data 2008 Volume 53(Issue 9) pp:2200-2203
Publication Date(Web):August 13, 2008
DOI:10.1021/je8002145
The solubilities of 4,4′-bis[[4-morpholino-6-(p-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]stilbene-2,2′-disulphonate (FBA 210) in sodium chloride + water were measured by a synthetic method in the temperature range from (273.15 to 313.95) K. The solubility data are correlated with the modified Apelblat equation, and the parameters are estimated by the nonlinear least-squares regression method. Computation shows that the equation can predict the observed solubility behavior with an average deviation of about 2.1 %. The parameters A, B, and C are expressed as a function of the mass fraction (w) of sodium chloride in sodium chloride + water. The solubilities of FBA 210 in sodium chloride + water can be calculated by interpolation with acceptable precision for an industrial application.
Co-reporter:Zuoxiang Zeng, Zhihong Yang, Weilan Xue, Xiaonan Li
Chinese Journal of Chemical Engineering (October 2014) Volume 22(Issue 10) pp:1145-1152
Publication Date(Web):1 October 2014
DOI:10.1016/j.cjche.2014.08.003
The vapor pressures of n-butyl carbamate were measured in the temperature range from 372.37 K to 479.27 K and fitted with Antoine equation. The compressibility factor of the vapor was calculated with the Virial equation and the second virial coefficient was determined by the Vetere model. Then the standard enthalpy of vaporization for n-butyl carbamate was estimated. The heat capacity was measured for the solid state (299.39–324.2 K) and liquid state (336.65–453.21 K) by means of adiabatic calorimeter. The standard enthalpy of formation ΔfHθ[crystal (cr),298.15 K] and standard entropy Sθ(crystal,298.15 K) of the substance were calculated on the basis of the gas-phase standard enthalpy of formation ΔfHθ(g,298.15 K) and gas-phase standard entropy Sθ(g,298.15 K), which were estimated by the Benson method. The results are acceptable, validated by a thermochemical cycle.The vapor pressures of n-butyl carbamate (BC) were measured in the temperature range from 372.37 K to 479.27 K. The plot of lgp of n-butyl carbamate against lgp′ of ethyl butyrate in the temperature range shows that lgp/lgp′ is constant and independent of temperature, which is used to calculate ΔvapHθ(298.15 K) of BC by the Othmer method.Download full-size image
![Poly[imino(1,10-dioxo-1,10-decanediyl)imino-1,10-decanediyl]](http://img.cochemist.com/ccimg/28800/28774-87-0.png)
![Poly[imino(1,10-dioxo-1,10-decanediyl)imino-1,10-decanediyl]](http://img.cochemist.com/ccimg/28800/28774-87-0_b.png)
