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[ CAS No. 629-41-4 ] {[proInfo.proName]}

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Chemical Structure| 629-41-4
Chemical Structure| 629-41-4
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M. Królikowski ; M. Wi?ckowski ; K. ?ó?tańska , et al. DOI:

Abstract: This work concentrates on the development of eutectic PCMs (ePCMs) that can effectively store and release thermal energy, showcasing high melting enthalpies, stability under thermal cycling, and lower flammability than pure diols. The first part presents the synthesis and characterization of dicationic ionic liquids (ILs), followed by the (solid + liquid) phase equilibrium, SLE studies of {[(i-Quin)2C6][2Br], or [(i-Quin)2C10][2Br] (1) + 1,6-hexanediol, 1,8-octanediol, 1,10-decanediol, or 1,12-dodecanediol (2)} systems. Eight ePCMs with enthalpies of melting varying from (190.1 to 204.5) J g–1 were determined. In the proposed systems, the bromide anion of the IL is the donor, and the hydroxyl group in the diol is the acceptor of the electron pair. The thermophysical characterization of pure ILs and the eutectic mixtures, including melting point, latent heat, as well as temperature and enthalpy of (solid + solid) phase transition, were determined by DSC analysis. Additionally, the composite systems of [(i-Quin)2C6][2Br] and [(i-Quin)2C10][2Br] with 1,8-octanediol and additions of single-walled carbon nanotubes (SWCNTs) and expanded graphite (EG) were prepared and characterized in terms of stability and performance. The research offers insights into the potential of these ePCMs in thermal energy storage applications, emphasizing their high latent heat and efficient thermal conductivity, especially when combined with carbon materials such as EG.

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Wieckowski, Mikolaj ; Krolikowski, Marek ; Zywolko, Magdalena , et al. DOI:

Abstract: This paper presents solid-liquid phase equilibrium studies of binary systems composed of pyridinium chloride monohydrates: hexadecylpyridinium chloride monohydrate, [PyC16][Cl] or dodecylpyridinium chloride monohydrate, [PyC12][Cl] with diols: 1,2-hexanediol, 1,6-hexanediol, 1,8-octanediol, 1,10-decanediol and 1,12-dodecanediol. These systems were selected to obtain eutectic mixtures with a high melting enthalpy and lower volatility (thus flammability) than pure diols. Ten eutectic Phase Change Materials (ePCMs) with m.ps. ranging from 265 K to 333 K (-8°C to 60°C) and enthalpies of melting from 125.9 to 212.8 J.g-1 were obtained. Exptl. data were then correlated with the Non-Random Two-Liquid (NRTL) equation, and mixtures of eutectic composition were subjected to physicochem. characterization. Using DSC, the latent heats of pure components and eutectic mixtures were determined, as well as the viscosity and the thermal conductivity of ePCMs was measured as a function of temperature The final objective of the study was to increase the thermal conductivity of ePCMs by adding carbon nanotubes or expanded graphite, and to characterize the performance of such composite systems. The stability of nanofluids containing no less than 1 wt% SWCNTs and from about 10 wt% EG was confirmed under both isothermal and energy storage operating conditions, i.e. during a series of at least 1000 phase transformations. The addition of an inexpensive EG at 10 wt% increases the thermal conductivity by up to 200% and reduces the probability of ePCM leakage as the material retains its shape even after melting.

Keywords: Eutectic Phase Change Material (ePCM) ; Diols ; Ionic Liquids (ILs) ; Single Wall Carbon Nanotubes (SWCNTs) ; Thermal Energy Storage (TES) ; Solid ; Liquid Equilibrium (SLE)

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Product Details of [ 629-41-4 ]

CAS No. :629-41-4 MDL No. :MFCD00002989
Formula : C8H18O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OEIJHBUUFURJLI-UHFFFAOYSA-N
M.W : 146.23 Pubchem ID :69420
Synonyms :

Calculated chemistry of [ 629-41-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.89
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.15
Solubility : 10.4 mg/ml ; 0.0712 mol/l
Class : Very soluble
Log S (Ali) : -1.82
Solubility : 2.2 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.95
Solubility : 1.66 mg/ml ; 0.0113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 629-41-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P337+P313 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:
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