Liquid-liquid equilibrium (LLE) data for a ternary system water + methyl isobutyl ketone (MIBK) + tert-butyl alcohol (TBA) were experimentally measured at atmospheric pressure over a temperature range of (287.65 to 333.35) K. The consistency of experimental tie-line data has been tested with Othmer-Tobias and Bachman correlations. Binary interaction parameters of NRTL and UNIQUAC models were regressed to correlate the experimental data. It is concluded that UNIQUAC and NRTL equations are reliable to fit the experimental data with the average root-mean-square deviations of 0.87 % and 0.70 %, respectively.
Key indicators: single-crystal X-ray study; T = 113 K; mean (C-C) = 0.003 Å; R factor = 0.052; wR factor = 0.116; data-to-parameter ratio = 21.0.In the title compound, C 16 H 28 ClN 5 , the piperidine ring has a classical chair conformation. In the crystal structure, weak intermolecular N-HÁ Á ÁN hydrogen bonds link two molecules, related by a twofold axis of symmetry, into dimers.
ExperimentalCrystal data C 16 H 28 ClN 5 M r = 325.88 Monoclinic, C2=c a = 23.603 (3) Å b = 7.9486 (12) Å c = 19.659 (3) Å = 95.818 (13) V = 3669.3 (9) Å 3 Z = 8 Mo K radiation = 0.21 mm À1 T = 113 (2) K 0.34 Â 0.24 Â 0.20 mm Data collection Rigaku Saturn diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996) T min = 0.920, T max = 0.959 16244 measured reflections 4366 independent reflections 3747 reflections with I > 2(I) R int = 0.045
The chiral title compound, C4H10NO+·C4H5O6
−·H2O, is a hydrated molecular salt in which the tartaric acid has transferred one proton to the (S)-2-aminopropan-1-ol molecule. The crystal structure is stabilized by a three-dimensional network of N—H⋯O and O—H⋯O hydrogen bonds. The absolute configuration was assigned on the basis of the starting materials.
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