Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
ρ	g/l	298.15	675.01			669.32
ΔHvap	kJ/mol	298.15	26.173			26.362
log kOW		298.15	2.424							2.505
			2.426

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				313.027						300.688
E-scaled	kJ/mol	298.15										310.268
ΔHform	kJ/mol	0		103.47	97.37	97.17	105.37	90.17	89.77
ΔHform	kJ/mol	298.15	75.73	81.47	75.27	75.87	84.17	68.87	68.47
			75.3±1.39
			84.61
			75.510
			75.7±1.011
ΔGform	kJ/mol	298.15	145.93	154.37	148.17	147.77	155.87	140.67	140.27
ΔSform	J/mol K	298.15	0.03	-244.67	-244.67	-241.17	-240.47	-240.87	-240.87
S0	J/mol K	298.15	0.323	306.807	306.807	310.377	311.007	310.597	310.597			378.578
			314.961
S0-scaled	J/mol K	298.15										376.318
ZPE	kJ/mol	298.15				297.77						284.08
ZPE-scaled	kJ/mol	298.15										293.98
CV	J/mol K	298.15	94.4±1.912	81.77	81.77	88.27	88.57	88.27	88.27			92.18
CV-scaled	J/mol K	298.15										89.38
αaniso	ų	298.15													1.8313	1.8313	1.8213

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