Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
ρ	g/l	293.15			1197.9±0.21	1266.9±0.32
						1268.9±0.32
						1301.0±0.12
ρ	g/l	298.15	1178.03		1190.6±0.11	1260.5±0.12
						1261.8±0.12
						1294.6±0.12
						1279.7±0.34
γ	0.001 N/m	293.15				25.4±0.44
γ	0.001 N/m	298.15				24.2±0.84
ε0		293.15			6.5±0.21	1.62
						1.62
						1.52
ε0		298.15	9.25		6.5±0.21	1.62
			9.26			1.62
			9.26			1.52
			9.27			1.54
			11.57
			9.28
			8.19
			9.25
αP	0.001/K	293.15			1.23±0.131	1.07±0.042
						1.06±0.032
						1.03±0.022
αP	0.001/K	298.15	1.1510		1.35±0.091	1.06±0.032
						1.03±0.032
						0.98±0.032
						1.09±0.054
κT	1/GPa	293.15			1.11±0.041	0.63±0.012
						0.62±0.012
						0.58±0.012
κT	1/GPa	298.15			1.15±0.021	0.63±0.012
						0.63±0.012
						0.58±0.012
						0.65±0.024
ΔHvap	kJ/mol	293.15	38.025		38.61±0.071	51.79±0.062
						51.80±0.062
						53.24±0.042
ΔHvap	kJ/mol	298.15	37.606		38.88±0.011	51.37±0.052
			37.735			51.26±0.052
						52.76±0.042
						51.55±0.034
cfluid	m/s	293.15				705.63±15.682
						698.99±13.592
						668.62±11.392
cfluid	m/s	298.15				709.69±12.522
						706.75±14.752
						670.24±15.332
log kOW		298.15	3.0511							3.0012
			3.0513

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				296.7714						288.6715
E-scaled	kJ/mol	298.15										297.4715
ΔHform	kJ/mol	0		-584.314	-584.814	-578.814	-589.014
ΔHform	kJ/mol	298.15	-581.05	-604.214	-604.814	-597.414	-607.614
			-592.53
			-581.016
ΔGform	kJ/mol	298.15	-492.15	-516.114	-516.714	-510.014	-521.314
ΔSform	J/mol K	298.15	0.05	-295.414	-295.414	-293.214	-289.514
S0	J/mol K	298.15	0.375	375.6614	375.6614	377.8314	381.5514					385.8515
			373.233
S0-scaled	J/mol K	298.15										382.4015
ZPE	kJ/mol	298.15				276.114						267.815
ZPE-scaled	kJ/mol	298.15										277.115
CV	J/mol K	298.15	122.1±2.517	114.314	114.314	124.514	124.914					127.315
CV-scaled	J/mol K	298.15										123.115
αaniso	ų	298.15													2.6818	2.7218	2.6918

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