Experimental and Theoretical Thermodynamic Study of Distillable Ionic Liquid 1,5-Diazabicyclo[4.3.0]non-5-enium Acetate

Alexandr Ostonen; Justine Bervas; Petri Uusi-Kyyny; Ville Alopaeus; Dzmitry H. Zaitsau; Vladimir N. Emel'Yanenko; Christoph Schick; Alistair W.T. King; Jussi Helminen; Ilkka Kilpeläinen; Artashes A. Khachatrian; Mikhail A. Varfolomeev; Sergey P. Verevkin

doi:10.1021/acs.iecr.6b02417

Experimental and Theoretical Thermodynamic Study of Distillable Ionic Liquid 1,5-Diazabicyclo[4.3.0]non-5-enium Acetate

Alexandr Ostonen^*, Justine Bervas, Petri Uusi-Kyyny, Ville Alopaeus, Dzmitry H. Zaitsau, Vladimir N. Emel'Yanenko, Christoph Schick, Alistair W.T. King, Jussi Helminen, Ilkka Kilpeläinen, Artashes A. Khachatrian, Mikhail A. Varfolomeev, Sergey P. Verevkin

^*Corresponding author for this work

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Abstract

A thermochemical study of the protic ionic liquid 1,5-diazabicyclo[4.3.0]non-5-enium acetate ([DBNH][OAc]), a prospective cellulose solvent considered for the Ioncell-F process, was carried out. The heat capacities of 1,5-diazabicyclo[4.3.0]non-5-ene (DBN) and [DBNH][OAc] were measured by differential scanning calorimetry (DSC) at 223-323 and 273-373 K temperature ranges, respectively. The enthalpies of fusion and synthesis reaction of [DBNH][OAc] were measured by DSC and reaction calorimetry, respectively. The gas-, liquid-, and solid-phase enthalpies of formation of [DBNH][OAc] and DBN were determined using calorimetric and computational methods. The enthalpy of vaporization of [DBNH][OAc] was estimated from the formation enthalpies. The activity coefficients at infinite dilution of 17 and the enthalpies of solution at infinite dilution of 25 organic solutes in [DBNH][OAc] were measured by gas chromatography and solution calorimetry methods, respectively. The obtained data will be used in the design and optimization of the Ioncell-F process.

Original language	English
Pages (from-to)	10445-10454
Number of pages	10
Journal	Industrial and Engineering Chemistry Research
Volume	55
Issue number	39
DOIs	https://doi.org/10.1021/acs.iecr.6b02417
Publication status	Published - 5 Oct 2016
MoE publication type	A1 Journal article-refereed

Funding

This work was supported by the Finnish Bioeconomy Cluster (FIBIC), the Academy of Finland, the Finnish Foundation for Technology Promotion, a STSM Grant from COST Action CM1206, the German Science Foundation (DFG) in the frame of the priority program SPP 1708 "Material Synthesis Near Room Temperature", grant of Russian Federation President MK-7126.2015, and Russian Government Program of Competitive Growth of Kazan Federal University.

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10.1021/acs.iecr.6b02417

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Ostonen, A., Bervas, J., Uusi-Kyyny, P., Alopaeus, V., Zaitsau, D. H., Emel'Yanenko, V. N., Schick, C., King, A. W. T., Helminen, J., Kilpeläinen, I., Khachatrian, A. A., Varfolomeev, M. A., & Verevkin, S. P. (2016). Experimental and Theoretical Thermodynamic Study of Distillable Ionic Liquid 1,5-Diazabicyclo[4.3.0]non-5-enium Acetate. Industrial and Engineering Chemistry Research, 55(39), 10445-10454. https://doi.org/10.1021/acs.iecr.6b02417

@article{0531b6a149854cf286709dffdae8eb61,

title = "Experimental and Theoretical Thermodynamic Study of Distillable Ionic Liquid 1,5-Diazabicyclo[4.3.0]non-5-enium Acetate",

abstract = "A thermochemical study of the protic ionic liquid 1,5-diazabicyclo[4.3.0]non-5-enium acetate ([DBNH][OAc]), a prospective cellulose solvent considered for the Ioncell-F process, was carried out. The heat capacities of 1,5-diazabicyclo[4.3.0]non-5-ene (DBN) and [DBNH][OAc] were measured by differential scanning calorimetry (DSC) at 223-323 and 273-373 K temperature ranges, respectively. The enthalpies of fusion and synthesis reaction of [DBNH][OAc] were measured by DSC and reaction calorimetry, respectively. The gas-, liquid-, and solid-phase enthalpies of formation of [DBNH][OAc] and DBN were determined using calorimetric and computational methods. The enthalpy of vaporization of [DBNH][OAc] was estimated from the formation enthalpies. The activity coefficients at infinite dilution of 17 and the enthalpies of solution at infinite dilution of 25 organic solutes in [DBNH][OAc] were measured by gas chromatography and solution calorimetry methods, respectively. The obtained data will be used in the design and optimization of the Ioncell-F process.",

author = "Alexandr Ostonen and Justine Bervas and Petri Uusi-Kyyny and Ville Alopaeus and Zaitsau, {Dzmitry H.} and Emel'Yanenko, {Vladimir N.} and Christoph Schick and King, {Alistair W.T.} and Jussi Helminen and Ilkka Kilpel{\"a}inen and Khachatrian, {Artashes A.} and Varfolomeev, {Mikhail A.} and Verevkin, {Sergey P.}",

note = "Funding Information: This work was supported by the Finnish Bioeconomy Cluster (FIBIC), the Academy of Finland, the Finnish Foundation for Technology Promotion, a STSM Grant from COST Action CM1206, the German Science Foundation (DFG) in the frame of the priority program SPP 1708 {"}Material Synthesis Near Room Temperature{"}, grant of Russian Federation President MK-7126.2015, and Russian Government Program of Competitive Growth of Kazan Federal University. Publisher Copyright: {\textcopyright} 2016 American Chemical Society.",

year = "2016",

month = oct,

day = "5",

doi = "10.1021/acs.iecr.6b02417",

language = "English",

volume = "55",

pages = "10445--10454",

journal = "Industrial and Engineering Chemistry Research",

issn = "0888-5885",

publisher = "American Chemical Society",

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Ostonen, A, Bervas, J, Uusi-Kyyny, P, Alopaeus, V, Zaitsau, DH, Emel'Yanenko, VN, Schick, C, King, AWT, Helminen, J, Kilpeläinen, I, Khachatrian, AA, Varfolomeev, MA & Verevkin, SP 2016, 'Experimental and Theoretical Thermodynamic Study of Distillable Ionic Liquid 1,5-Diazabicyclo[4.3.0]non-5-enium Acetate', Industrial and Engineering Chemistry Research, vol. 55, no. 39, pp. 10445-10454. https://doi.org/10.1021/acs.iecr.6b02417

TY - JOUR

T1 - Experimental and Theoretical Thermodynamic Study of Distillable Ionic Liquid 1,5-Diazabicyclo[4.3.0]non-5-enium Acetate

AU - Ostonen, Alexandr

AU - Bervas, Justine

AU - Uusi-Kyyny, Petri

AU - Alopaeus, Ville

AU - Zaitsau, Dzmitry H.

AU - Emel'Yanenko, Vladimir N.

AU - Schick, Christoph

AU - King, Alistair W.T.

AU - Helminen, Jussi

AU - Kilpeläinen, Ilkka

AU - Khachatrian, Artashes A.

AU - Varfolomeev, Mikhail A.

AU - Verevkin, Sergey P.

N1 - Funding Information: This work was supported by the Finnish Bioeconomy Cluster (FIBIC), the Academy of Finland, the Finnish Foundation for Technology Promotion, a STSM Grant from COST Action CM1206, the German Science Foundation (DFG) in the frame of the priority program SPP 1708 "Material Synthesis Near Room Temperature", grant of Russian Federation President MK-7126.2015, and Russian Government Program of Competitive Growth of Kazan Federal University. Publisher Copyright: © 2016 American Chemical Society.

PY - 2016/10/5

Y1 - 2016/10/5

N2 - A thermochemical study of the protic ionic liquid 1,5-diazabicyclo[4.3.0]non-5-enium acetate ([DBNH][OAc]), a prospective cellulose solvent considered for the Ioncell-F process, was carried out. The heat capacities of 1,5-diazabicyclo[4.3.0]non-5-ene (DBN) and [DBNH][OAc] were measured by differential scanning calorimetry (DSC) at 223-323 and 273-373 K temperature ranges, respectively. The enthalpies of fusion and synthesis reaction of [DBNH][OAc] were measured by DSC and reaction calorimetry, respectively. The gas-, liquid-, and solid-phase enthalpies of formation of [DBNH][OAc] and DBN were determined using calorimetric and computational methods. The enthalpy of vaporization of [DBNH][OAc] was estimated from the formation enthalpies. The activity coefficients at infinite dilution of 17 and the enthalpies of solution at infinite dilution of 25 organic solutes in [DBNH][OAc] were measured by gas chromatography and solution calorimetry methods, respectively. The obtained data will be used in the design and optimization of the Ioncell-F process.

AB - A thermochemical study of the protic ionic liquid 1,5-diazabicyclo[4.3.0]non-5-enium acetate ([DBNH][OAc]), a prospective cellulose solvent considered for the Ioncell-F process, was carried out. The heat capacities of 1,5-diazabicyclo[4.3.0]non-5-ene (DBN) and [DBNH][OAc] were measured by differential scanning calorimetry (DSC) at 223-323 and 273-373 K temperature ranges, respectively. The enthalpies of fusion and synthesis reaction of [DBNH][OAc] were measured by DSC and reaction calorimetry, respectively. The gas-, liquid-, and solid-phase enthalpies of formation of [DBNH][OAc] and DBN were determined using calorimetric and computational methods. The enthalpy of vaporization of [DBNH][OAc] was estimated from the formation enthalpies. The activity coefficients at infinite dilution of 17 and the enthalpies of solution at infinite dilution of 25 organic solutes in [DBNH][OAc] were measured by gas chromatography and solution calorimetry methods, respectively. The obtained data will be used in the design and optimization of the Ioncell-F process.

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U2 - 10.1021/acs.iecr.6b02417

DO - 10.1021/acs.iecr.6b02417

M3 - Article

AN - SCOPUS:84989911016

SN - 0888-5885

VL - 55

SP - 10445

EP - 10454

JO - Industrial and Engineering Chemistry Research

JF - Industrial and Engineering Chemistry Research

IS - 39

ER -

Experimental and Theoretical Thermodynamic Study of Distillable Ionic Liquid 1,5-Diazabicyclo[4.3.0]non-5-enium Acetate

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