Phase Behaviour of 1-Ethyl-3-methylimidazolium Thiocyanate Ionic Liquid with Catalytic Deactivated Compounds and Water at Several Temperatures: Experiments and Theoretical Predictions

Table 4

(a) Experimental density ρ and excess molar volume 𝑉^𝐸_𝑚, for the binary system [EMIM][SCN](1) + Pyridine (2).

𝑥IL	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS
	g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1
	𝑇=298.15 K			𝑇=303.15 K			𝑇=308.15 K
0.2	1.0452	−0.0434	1.1988	1.0412	−0.0396	1.2007	1.0372	−0.0357	1.2025
0.3	1.0601	−0.0578	1.3841	1.0563	−0.0541	1.3874	1.0525	−0.0504	1.3900
0.4	1.0726	−0.0699	1.5733	1.0691	−0.0664	1.5788	1.0655	−0.0630	1.5833
0.5	1.0823	−0.0795	1.7402	1.0788	−0.0762	1.7493	1.0754	−0.0728	1.7570
0.6	1.0928	−0.0900	1.8689	1.0895	−0.0868	1.8822	1.0862	−0.0836	1.8950
0.7	1.0965	−0.0945	1.9504	1.0933	−0.0913	1.9694	1.0900	−0.0881	1.9879
0.8	1.1021	−0.1007	1.9863	1.0989	−0.0975	2.0117	1.0957	−0.0944	2.0362
	𝑇=313.15 K			𝑇=318.15 K			𝑇=323.15 K
0.2	1.0332	−0.0319	1.2039	1.0293	−0.0281	1.2053	1.0253	−0.0242	1.2066
0.3	1.0488	−0.0468	1.3923	1.0450	−0.0431	1.3946	1.0412	−0.0395	1.3965
0.4	1.0620	−0.0596	1.5877	1.0585	−0.0562	1.5911	1.0550	−0.0528	1.5944
0.5	1.0720	−0.0695	1.7645	1.0686	−0.0662	1.7706	1.0653	−0.0629	1.7765
0.6	1.0830	−0.0803	1.9061	1.0797	−0.0771	1.9169	1.0765	−0.0739	1.9259
0.7	1.0868	−0.0849	2.0042	1.0836	−0.0817	2.0201	1.0804	−0.0785	2.0339
0.8	1.0925	−0.0912	2.0591	1.0894	−0.0881	2.0799	1.0862	−0.0850	2.1000

(b) Experimental density ρ and excess molar volume 𝑉^𝐸_𝑚, for the binary system [EMIM][SCN](1) + Pyrrole (2).

𝑥IL	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS
	g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1
	𝑇=298.15 K			𝑇=303.15 K			𝑇=308.15 K
0.2	1.0284	−0.0275	0.3445	1.0247	−0.0239	0.3552	1.0210	−0.0203	0.3659
0.3	1.0492	−0.0472	0.2176	1.0457	−0.0440	0.2271	1.0422	−0.0406	0.2367
0.4	1.0562	−0.0543	0.1522	1.0528	−0.0512	0.1604	1.0493	−0.0478	0.1687
0.5	1.0736	−0.0708	0.1124	1.0703	−0.0680	0.1194	1.0669	−0.0648	0.1266
0.6	1.0886	−0.0853	0.0858	1.0854	−0.0827	0.0919	1.0822	−0.0796	0.0981
0.7	1.0945	−0.0918	0.0671	1.0913	−0.0893	0.0723	1.0882	−0.0861	0.0777
0.8	1.1035	−0.1018	0.0535	1.1003	−0.0986	0.058	1.0972	−0.0955	0.0626
	𝑇=313.15 K			𝑇=318.15 K			𝑇=323.15 K
0.2	1.0174	−0.0168	0.3764	1.0137	−0.0133	0.3869	1.0101	−0.0097	0.3973
0.3	1.0388	−0.0373	0.2464	1.0353	−0.0339	0.256	1.0319	−0.0306	0.2657
0.4	1.0458	−0.0444	0.1771	1.0424	−0.0411	0.1857	1.0390	−0.0377	0.1942
0.5	1.0636	−0.0616	0.134	1.0604	−0.0584	0.1415	1.0571	−0.0552	0.1491
0.6	1.0790	−0.0764	0.1045	1.0758	−0.0733	0.111	1.0726	−0.0702	0.1177
0.7	1.0850	−0.0830	0.0832	1.0819	−0.0800	0.089	1.0788	−0.0769	0.0948
0.8	1.0941	−0.0925	0.0675	1.0910	−0.0894	0.0725	1.0879	−0.0864	0.0777

(c) Experimental density ρ and excess molar volume 𝑉^𝐸_𝑚 for the binary system [EMIM][SCN](1) + Quinoline (2).

𝑥IL	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS
	g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1
	𝑇=298.15 K			𝑇=303.15 K			𝑇=308.15 K
0.2	1.1084	−0.1070	1.4345	1.1049	−0.1034	1.4326	1.1012	−0.0998	1.4307
0.3	1.1122	−0.1106	1.9141	1.1087	−0.1071	1.9102	1.1053	−0.1037	1.9062
0.4	1.1140	−0.1125	2.5577	1.1106	−0.1090	2.5528	1.1071	−0.1056	2.5477
0.5	1.1163	−0.1148	3.3339	1.1131	−0.1116	3.3324	1.1098	−0.1083	3.3304
0.6	1.1170	−0.1157	4.1652	1.1138	−0.1125	4.1776	1.1106	−0.1093	4.1854
0.7	1.1172	−0.1161	4.9321	1.1141	−0.1130	4.9702	1.1109	−0.1098	5.0011
0.8	1.1173	−0.1165	5.5048	1.1141	−0.1133	5.5815	1.1110	−0.1102	5.6486
	𝑇=313.15 K			𝑇=318.15 K			𝑇=323.15 K
0.2	1.0976	−0.0963	1.4285	1.0940	−0.0927	1.4264	1.0904	−0.0891	1.424
0.3	1.1018	−0.1003	1.9016	1.0983	−0.0968	1.897	1.0948	−0.0934	1.8918
0.4	1.1037	−0.1022	2.5414	1.1002	−0.0988	2.535	1.0968	−0.0954	2.5274
0.5	1.1065	−0.1050	3.3258	1.1033	−0.1018	3.321	1.1000	−0.0986	3.3139
0.6	1.1074	−0.1061	4.1923	1.1042	−0.1029	4.1949	1.1010	−0.0997	4.1969
0.7	1.1077	−0.1067	5.0304	1.1045	−0.1035	5.0529	1.1014	−0.1004	5.0742
0.8	1.1079	−0.1071	5.7135	1.1047	−0.1040	5.7725	1.1016	−0.1009	5.8225

(d) Experimental density ρand excess molar volume 𝑉^𝐸_𝑚 for the binary system [EMIM][SCN](1) + Indoline (2).

𝑥IL	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS
	g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1
	𝑇=298.15 K			𝑇=303.15 K			𝑇=308.15 K
0.2	1.0838	−0.0846	1.2640	1.0802	−0.0809	1.2659	1.0765	−0.0772	1.2675
0.3	1.0927	−0.0930	1.5451	1.0893	−0.0896	1.5484	1.0858	−0.0861	1.5511
0.4	1.0992	−0.0991	1.8866	1.0959	−0.0959	1.8931	1.0926	−0.0925	1.8987
0.5	1.1041	−0.1039	2.2431	1.1009	−0.1006	2.2568	1.0976	−0.0973	2.2687
0.6	1.1061	−0.1059	2.5539	1.1029	−0.1027	2.5800	1.0997	−0.0995	2.6033
0.7	1.1093	−0.1090	2.7565	1.1061	−0.1059	2.8004	1.1030	−0.1027	2.8406
0.8	1.1131	−0.1127	2.8091	1.1100	−0.1096	2.8725	1.1069	−0.1065	2.9346
	𝑇=313.15 K			𝑇=318.15 K			𝑇=323.15 K
0.2	1.0729	−0.0735	1.2690	1.0693	−0.0699	1.2702	1.0656	−0.0662	1.2712
0.3	1.0824	−0.0826	1.5536	1.0789	−0.0791	1.5555	1.0754	−0.0755	1.5572
0.4	1.0892	−0.0891	1.9038	1.0859	−0.0858	1.9080	1.0826	−0.0825	1.9117
0.5	1.0944	−0.0941	2.2799	1.0911	−0.0908	2.2895	1.0879	−0.0876	2.2984
0.6	1.0965	−0.0962	2.6257	1.0933	−0.0931	2.6455	1.0901	−0.0899	2.6644
0.7	1.0999	−0.0996	2.8796	1.0967	−0.0965	2.9150	1.0936	−0.0934	2.9493
0.8	1.1038	−0.1034	2.9926	1.1008	−0.1004	3.0492	1.0977	−0.0974	3.1032

(e) Experimental density ρ and excess molar volume 𝑉^𝐸_𝑚, for the binary system [EMIM][SCN](1) + Thiophene (2).

𝑥IL	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS
	g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1
	𝑇=298.15 K			𝑇=303.15 K			𝑇=308.15 K
0.2	1.1107	−0.1066	1.6572	1.1067	−0.1026	1.6502	1.1023	−0.0983	1.6432
0.3	1.1061	−0.1031	2.0822	1.1024	−0.0994	2.0738	1.0986	−0.0956	2.0654
0.4	1.1122	−0.1090	2.4632	1.1085	−0.1054	2.4581	1.1049	−0.1017	2.4518
0.5	1.1144	−0.1116	2.7427	1.1107	−0.1078	2.7449	1.1069	−0.1040	2.7464
0.6	1.1150	−0.1127	2.8916	1.1119	−0.1095	2.9055	1.1087	−0.1062	2.9184
0.7	1.1157	−0.1139	2.9142	1.1124	−0.1105	2.9428	1.1090	−0.1071	2.9688
0.8	1.1166	−0.1152	2.8414	1.1133	−0.1120	2.8824	1.1101	−0.1087	2.9211
	𝑇=313.15 K			𝑇=318.15 K			𝑇=323.15 K
0.2	1.0980	−0.0940	1.6362	1.0935	−0.0896	1.6292	1.0889	−0.0851	1.6222
0.3	1.0947	−0.0917	2.0566	1.0909	−0.0879	2.0477	1.0870	−0.0840	2.0384
0.4	1.1012	−0.0981	2.4452	1.0976	−0.0944	2.4376	1.0940	−0.0908	2.4298
0.5	1.1031	−0.1003	2.7459	1.0993	−0.0965	2.7449	1.0955	−0.0928	2.7421
0.6	1.1055	−0.1030	2.9285	1.1023	−0.0998	2.9376	1.0992	−0.0967	2.945
0.7	1.1056	−0.1038	2.9915	1.1023	−0.1004	3.0129	1.0990	−0.0971	3.0321
0.8	1.1069	−0.1055	2.9573	1.1037	−0.1023	2.9909	1.1005	−0.0991	3.0216

(f) Experimental density ρ and excess molar volume 𝑉^𝐸_𝑚, for the binary system [EMIM][SCN](1) + water (2).

𝑥IL	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS	𝜌	𝑉^𝐸𝑚	𝛾COSMO-RS
	g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1		g cm^−3	cm^3 mol^−1
	𝑇=298.15 K			𝑇=303.15 K			𝑇=308.15 K
0.2	1.0758	−0.0719	0.8053	1.0725	−0.0689	0.8106	1.0693	−0.0659	0.8157
0.3	1.0893	−0.0847	0.7201	1.0861	−0.0817	0.7261	1.0828	−0.0787	0.7319
0.4	1.0997	−0.0947	0.6502	1.0966	−0.0918	0.6565	1.0934	−0.0888	0.6624
0.5	1.1042	−0.0996	0.5916	1.1010	−0.0966	0.5978	1.0978	−0.0937	0.6038
0.6	1.1066	−0.1029	0.5417	1.1035	−0.0999	0.5477	1.1004	−0.0969	0.5537
0.7	1.1104	−0.1074	0.4987	1.1074	−0.1044	0.5045	1.1043	−0.1015	0.5104
0.8	1.1112	−0.1092	0.4612	1.1081	−0.1062	0.4670	1.1050	−0.1032	0.4725
	𝑇=313.15 K			𝑇=318.15 K			𝑇=323.15 K
0.2	1.0659	−0.0628	0.8206	1.0626	−0.0596	0.8254	1.0591	−0.0562	0.8299
0.3	1.0796	−0.0756	0.7376	1.0763	−0.0725	0.7431	1.0731	−0.0694	0.7483
0.4	1.0902	−0.0858	0.6683	1.0870	−0.0827	0.6740	1.0838	−0.0797	0.6794
0.5	1.0946	−0.0907	0.6097	1.0915	−0.0876	0.6153	1.0883	−0.0846	0.6208
0.6	1.0972	−0.0939	0.5594	1.0941	−0.0909	0.5650	1.0910	−0.0879	0.5704
0.7	1.1012	−0.0985	0.5159	1.0982	−0.0955	0.5214	1.0951	−0.0925	0.5266
0.8	1.1020	−0.1002	0.4779	1.0989	−0.0972	0.4833	1.0958	−0.0942	0.4884