Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
ρ	g/l	293.15				1108.4±0.31
ρ	g/l	298.15	1125.02		1108.7±0.11	1103.7±0.11
			1125.43
ρ	g/l	477.15				933.5±0.11
γ	0.001 N/m	293.15				44.5±0.41
γ	0.001 N/m	298.15			35.2±0.51	44.4±1.11
γ	0.001 N/m	477.15				22.5±0.71
ε0		293.15	39.04			69.9±3.91
			39.04
			42.85
			42.45
			42.45
ε0		298.15	39.06		27.6±0.91	67.1±4.31
			41.75
			41.75
			41.75
			41.75
			41.85
			41.45
			39.06
ε0		477.15				32.1±0.41
αP	0.001/K	293.15				0.90±0.031
αP	0.001/K	298.15	0.863		0.90±0.021	0.89±0.021
			0.757
αP	0.001/K	477.15				1.13±0.021
κT	1/GPa	293.15				0.39±0.011
κT	1/GPa	298.15	0.613		0.48±0.011	0.41±0.011
κT	1/GPa	477.15				1.17±0.021
ΔHvap	kJ/mol	293.15	50.956			66.09±0.031
ΔHvap	kJ/mol	298.15	52.203		49.15±0.021	65.77±0.021
			50.846
ΔHvap	kJ/mol	477.15	52.204			55.29±0.031
			45.486
log kOW		298.15	-0.648							-0.609
			-0.6410

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				271.6611						264.3912
E-scaled	kJ/mol	298.15										272.8312
ΔHform	kJ/mol	0		-355.811	-350.411	-347.011	-352.611
ΔHform	kJ/mol	298.15	-366.56	-378.811	-373.311	-369.211	-374.911
			-369.22
			-366.54
			-364.0±3.013
			-365.6±0.413
			-366.5±0.813
ΔGform	kJ/mol	298.15	-272.76	-283.911	-278.511	-275.611	-281.111
ΔSform	J/mol K	298.15	0.06	-318.111	-318.111	-314.111	-314.511
S0	J/mol K	298.15	0.316	302.0711	302.0711	306.0311	305.6511					306.7812
			305.852
S0-scaled	J/mol K	298.15										304.9612
ZPE	kJ/mol	298.15				258.111						250.612
ZPE-scaled	kJ/mol	298.15										259.412
CV	J/mol K	298.15	77.8±1.614	70.411	70.411	77.311	77.411					79.012
CV-scaled	J/mol K	298.15										76.412
αaniso	ų	298.15													0.7115	0.7215	0.7115

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