CAJ | 학술논문

根据经验和半经验方程及空隙模型理论,可以估算及预测离子液体在298.15 K的物理化学性质.本文讨论了离子液体的分子体积,密度,标准熵,晶格能,表面张力,等张比容,摩尔蒸发焓,空隙体积,空隙率和热膨胀系数.通过实验测得的三种离子液体1-乙基-3-甲基咪唑硫酸乙酯([C2mim][EtSO4)]),1-丁基-3-甲基咪唑硫酸辛酯([C4mim][OcSO4])和1-乙基-3-甲基咪唑双三氟甲磺酰亚胺盐([C2mim][NTf2])的密度和表面张力估算了它们的其它物理化学性质.由这三种离子液体的分子体积及等张比容预测了同系列中其它离子液体[C4mim][EtSO4],[C4mim][OcSO4]和[C4mim][NTf2](n=1-6)的分子体积及等张比容,由此计算出它们的密度及表而张力.进而预测了它们的物理化学性质.将预测的离子液体[C4mim][NTf2]和[C2mim][OcSO4]的密度值与文献报导的实验值进行比较,其偏差在实验误差范围内.最后,将由Kabo经验方程计算的七个离子液体[C2mim][EtSO4]、[C4mim][OcSO4]、[C2mim][NTf2]、[C4mim][NTf2]、丁基三甲基铵双三氟甲磺酰亚胺盐([N4111][NTf2])、甲基三辛基铵双三氟甲磺酰亚胺盐([N8881][NTf2])和1-辛基-3-甲基吡啶四氟硼酸盐([m3opy][BF4])的摩尔蒸发焓与由Verevkin简单规则预测的摩尔蒸发焓进行比较,发现两者符合很好.因此,在缺乏密度和表面张力实验数据的情况下,可以用Verevkin简单规则来预测离子液体的摩尔蒸发焓.
근거경험화반경험방정급공극모형이론,가이고산급예측리자액체재298.15 K적물이화학성질.본문토론료리자액체적분자체적,밀도,표준적,정격능,표면장력,등장비용,마이증발함,공극체적,공극솔화열팽창계수.통과실험측득적삼충리자액체1-을기-3-갑기미서류산을지([C2mim][EtSO4)]),1-정기-3-갑기미서류산신지([C4mim][OcSO4])화1-을기-3-갑기미서쌍삼불갑광선아알염([C2mim][NTf2])적밀도화표면장력고산료타문적기타물이화학성질.유저삼충리자액체적분자체적급등장비용예측료동계렬중기타리자액체[C4mim][EtSO4],[C4mim][OcSO4]화[C4mim][NTf2](n=1-6)적분자체적급등장비용,유차계산출타문적밀도급표이장력.진이예측료타문적물이화학성질.장예측적리자액체[C4mim][NTf2]화[C2mim][OcSO4]적밀도치여문헌보도적실험치진행비교,기편차재실험오차범위내.최후,장유Kabo경험방정계산적칠개리자액체[C2mim][EtSO4]、[C4mim][OcSO4]、[C2mim][NTf2]、[C4mim][NTf2]、정기삼갑기안쌍삼불갑광선아알염([N4111][NTf2])、갑기삼신기안쌍삼불갑광선아알염([N8881][NTf2])화1-신기-3-갑기필정사불붕산염([m3opy][BF4])적마이증발함여유Verevkin간단규칙예측적마이증발함진행비교,발현량자부합흔호.인차,재결핍밀도화표면장력실험수거적정황하,가이용Verevkin간단규칙래예측리자액체적마이증발함.
The physicochemical properties of ionic liquids (ILs) at 298.15 K could be estimated and predicted in terms of empirical and semi-empirical equations as well as by interstice model theory. In this paper, the molecular volume, density, standard molar entropy, lattice energy, surface tension, parachor, molar enthalpy of vaporization, interstice volume, interstice fraction, and thermal expansion coefficient are discussed. These properties were first estimated by experimentally determining the density and surface tension for 1-ethyl-3-methylimidazolium ethylsulfate ([C2mim][EtSO4]), l-butyl-3-methylimidazolium octylsulfate ([C4mim][C4SO4), and l-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyi)imide ([C2mim] [NTf2). The molecular volume and parachor of the three homologues of the imidazolium-based ILs [Cnnim][EtSO4] [Cnmim][OcSO4] and [Cnmim][NTf2] (n=l-6) were predicted and their densities and surface tensions were obtained. Other properties were also calculated using the obtained density and surface tension values. The predicted density was compared to the experimental values for [C4mim[NTf2] and [C2mim][OcSO4], which shows that the deviation between experimental and predicted data are within experimental error. Finally, we compared the values for the molar enthalpy of vaporization estimated by Kabo's empirical equation with those predicted by Verevkin's simple rule for [C2mim] [EtSO4], [C4mim] [OcSO], [C2mim] [NTf2] [(C4mim] [NTf2], N-butyltrimethyla-mmonium bis(trifluoromethylsulfonyl)imide [N4111[fNTf2], N-methyltrioctylammonium bis(trifluoromethylsulfonyl)imide ([N8881][NTf2]), and N-octyl-3-methylpyridinium tetrafluoroborate ([m3opy][BF4]) and found that the values obtained by these two equations were in good agreement with each other. Therefore, we suggest that the molar enthalpy of vaporization of ILs can be predicted by Verevkin's simple rule when experimental data for density and surface tension are not available.