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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
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Inaccessible (Haz class 6.1), Domestic | USD 80+ |
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Structure of 79917-90-1
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
*For Research Use Only !
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Cellulose Fibers Containing Discrete Phase Change Material for Thermoregulation
Miengmern, Nichakan ; Sajomsang, Warayuth ; Wanichwecharungruang, Supason ;
Abstract: Thermal energy storage via phase change materials (PCMs) offers significant potential for temperature regulation and energy storage in textiles. Currently, the leakage issue is still a challenge. In this study, we have prepared the cellulose fibers with discrete n-eicosane encapsulation and have shown their non-leakage properties with potential for adaptive comfort and efficient energy use. The non-continuous PCM core design effectively addresses the PCM leakage during cutting or tearing. The study involved the use of the crosslinker epichlorohydrin and the incorporation of silk fibroin to enhance the material characteristics of the cellulose fibers. The fiber containing 21% n-eicosane exhibited a tensile strength of 35.4 ± 2.3 MPa and an elongation at break of 37.0 ± 0.8%, showed thermal cycling stability for a minimum of 100 cycles (the maximum cycle number tested), and a melting enthalpy of 53.8 J/g. Thermal camera images under both hot-to-cold and cold-to-hot temperature control conditions revealed that by wrapping the n-eicosane loaded cellulose blend fibers around the wooden model, significant thermoregulation could be clearly observed.
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Keywords: phase change material ; n-eicosane ; PCM-loaded fiber ; thermal energy storage
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CAS No. : | 79917-90-1 |
Formula : | C8H15ClN2 |
M.W : | 174.67 |
SMILES Code : | CN1C=C[N+](CCCC)=C1.[Cl-] |
MDL No. : | MFCD03095425 |
InChI Key : | FHDQNOXQSTVAIC-UHFFFAOYSA-M |
Pubchem ID : | 2734161 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H301-H315-H319-H401 |
Precautionary Statements: | P501-P273-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405 |
Class: | 6.1 |
UN#: | 2811 |
Packing Group: | Ⅲ |
Num. heavy atoms | 11 |
Num. arom. heavy atoms | 5 |
Fraction Csp3 | 0.62 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 49.56 |
TPSA ? Topological Polar Surface Area: Calculated from |
8.81 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
-3.29 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
2.13 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
-1.88 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.32 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.89 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-0.17 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.4 |
Solubility | 0.69 mg/ml ; 0.00395 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.95 |
Solubility | 1.98 mg/ml ; 0.0113 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.55 |
Solubility | 4.95 mg/ml ; 0.0283 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
Low |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
No |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-5.85 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
1.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
1.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.55 |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dichloromethane; at 20℃; for 15.0h; | 1-Butyl-3-methylimidazolium chloride ([C4mim]Cl) was freshly prepared according to the procedures reported previously [14].1-Butyl-3-methylimidazolum dodecanesulfonate ([C4mim][C12SO3]) was obtained by ion exchange reaction of [C4mim]Cl and sodiumdodecylsulfonate. [C4mim]Cl and sodium 1-dodecanesulfonate were stirred in dichloromethane at room temperature for 15 h, and the precipitation was removed by filtration. Then the organic phase was washed with water until the water was chloride-free (tested by titration with AgNO3 from an acidic aqueous solution). The final product was dried in vacuum for 48 h at 55 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In dichloromethane; at 60℃; for 48h;Reflux; | [bmim]OTf adopts two-step synthesis and the specific operation process are as follows: (1) The synthesis of [bmim]Cl: Molar ratio of N-methyl imidazole to chlorobutane 1:1 were mixed in a dry 250 ml flask with condensing facility, then heated with stirring for 48 h under 70 C. After reaction, reactants were washed for three times using ethyl acetate, and then streamed to remove ethyl acetate at 80 C. Finally, the pale yellow viscous liquid [bmim]Cl was obtained. (2) The synthesis of [bmim]OTf: Molar ratio of potassium trifluoromethanesulfonate to [bmim]Cl 1:1 were mixed, using dichloromethane as solvent, reflux condensation for 48 h under 60 C. After removing the dichloromethane by reduced pressure distillation at 40 C, the milky viscous liquid [bmim]OTf is obtained finally. | |
In water; at 20℃; for 24h; | 8.25 g of the above-mentioned ionic liquid,KCF3SO39.4g were dissolved in 20 mL of water, respectively,Room temperature reaction 24h,Adding dichloroethane to remove water,The dichloroethane was removed under reduced pressure,80 vacuum drying 12h,The ionic liquid [Bmim] CF3SO3. |