Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	3.311							3.302
			3.313

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				632.834						608.435
E-scaled	kJ/mol	298.15										627.825
ΔHform	kJ/mol	0		103.44	89.74	89.74	97.14
ΔHform	kJ/mol	298.15	40.26	55.04	41.34	43.14	50.64
			82.97
			40.08
			62.1±7.68
ΔGform	kJ/mol	298.15	262.86	266.84	253.24	251.74	259.04
ΔSform	J/mol K	298.15	0.06	-710.44	-710.44	-699.64	-699.04
S0	J/mol K	298.15	0.396	422.894	422.894	433.734	434.354					436.625
			461.507
S0-scaled	J/mol K	298.15										431.235
ZPE	kJ/mol	298.15				603.54						578.45
ZPE-scaled	kJ/mol	298.15										598.75
CV	J/mol K	298.15	172.7±3.59	164.64	164.64	178.84	178.94					184.95
CV-scaled	J/mol K	298.15										178.65
αaniso	ų	298.15													5.9310	5.9410	5.9010

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