Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
ρ	g/l	293.15			1559.0±0.31	1575.7±0.12
						1576.8±0.12
						1586.6±0.12
ρ	g/l	298.15	1587.03		1550.1±0.31	1567.3±0.12
			1586.54			1569.5±0.12
						1579.3±0.12
						1517.8±0.45
ε0		293.15	8.56		3.8±0.11	1.82
			8.56			1.82
			8.21			1.82
			8.57
			8.17
			8.28
			8.58
			8.28
			8.28
ε0		298.15	7.91		3.6±0.11	1.82
			7.88			1.82
			8.28			2.02
						1.65
αP	0.001/K	293.15			1.15±0.081	0.92±0.022
						0.96±0.042
						0.90±0.022
αP	0.001/K	298.15	0.974		1.19±0.071	1.04±0.022
			0.969			0.94±0.032
						1.00±0.022
						1.30±0.055
κT	1/GPa	293.15	0.651		0.80±0.031	0.62±0.012
						0.63±0.032
						0.60±0.012
κT	1/GPa	298.15	0.624		0.84±0.021	0.67±0.012
			0.671			0.64±0.022
						0.68±0.012
						0.93±0.035
ΔHvap	kJ/mol	293.15	44.7810		43.31±0.061	44.07±0.372
						45.17±0.842
						43.91±0.032
ΔHvap	kJ/mol	298.15	45.714		42.94±0.041	43.89±0.462
			45.716			43.72±0.392
			44.5210			44.84±2.042
						42.23±0.035
cfluid	m/s	293.15				626.58±11.472
						633.20±25.102
						613.09±12.272
cfluid	m/s	298.15	623.534,3			655.73±12.302
			623.624			638.90±17.402
			648.101,3			657.08±10.852
			648.211,4
log kOW		298.15	2.3911							2.4012
			2.3913

Gas properties

Property	Unit	T (K)	Experiment	G2	G3	G4	CBS-QB3	W1BD	W1U	B3LYP/aug-cc-pVTZ	BS	CGenFF	GAFF-BCC-2018	GAFF-ESP-2018	AXpp	AXpg	AXps
E	kJ/mol	298.15				120.0714						118.2815
E-scaled	kJ/mol	298.15										121.4715
ΔHform	kJ/mol	0		-162.814	-154.414	-149.814	-177.914
ΔHform	kJ/mol	298.15	-149.410	-172.314	-163.914	-158.314	-186.314
			-146.13
			-149.26
			-155.6±8.416
ΔGform	kJ/mol	298.15	-82.210	-102.314	-93.814	-90.414	-118.514
ΔSform	J/mol K	298.15	0.010	-235.014	-235.014	-227.714	-227.614
S0	J/mol K	298.15	0.3610	353.3014	353.3014	360.6614	360.7014					360.0615
			362.806
			354.883
S0-scaled	J/mol K	298.15										357.7915
ZPE	kJ/mol	298.15				102.114						100.415
ZPE-scaled	kJ/mol	298.15										103.915
CV	J/mol K	298.15	90.7±1.817	86.314	86.314	92.214	92.414					91.615
CV-scaled	J/mol K	298.15										89.915
αaniso	ų	298.15													2.4918	2.5118	2.4818
αxx	ų	298.15								12.2114					12.0018	12.0018	12.0018
αyy	ų	298.15								13.5914					13.5718	13.6018	13.5718
αzz	ų	298.15								11.2314					11.4618	11.4618	11.4618
μxx	D	298.15								14					18	18	18
μyy	D	298.15								14					18	18	18
μzz	D	298.15								-1.6414					-1.8418	-1.8318	-1.8418
θxx	Buckingham	298.15								0.1014					0.8118	0.7118	0.7118
θyy	Buckingham	298.15								-1.9314					-3.0518	-2.7218	-2.6718
θzz	Buckingham	298.15								2.3114					2.2418	2.0218	1.9618

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