Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	0.781							0.502
			0.653

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										124.354
E-scaled	kJ/mol	298.15										128.264
S0	J/mol K	298.15	0.265									253.804
			255.206
			255.227
S0-scaled	J/mol K	298.15										253.184
ZPE	kJ/mol	298.15				120.68						114.84
ZPE-scaled	kJ/mol	298.15										118.94
CV	J/mol K	298.15	42.0±0.99									43.34
CV-scaled	J/mol K	298.15										42.34
αaniso	ų	298.15													0.1410	0.1410	0.1410
αxx	ų	298.15								5.088					5.5710	5.5710	5.5710
αyy	ų	298.15								6.498					5.6510	5.6510	5.6510
αzz	ų	298.15								5.088					5.5510	5.5510	5.5510
μxx	D	298.15								-1.048					-1.3610	-1.3610	-1.3710
μyy	D	298.15								1.168					1.5210	1.5610	1.5610
μzz	D	298.15								8					10	10	10
θxx	Buckingham	298.15								0.808					1.1410	1.0910	1.1010
θyy	Buckingham	298.15								0.148					0.9610	1.1110	1.0910
θzz	Buckingham	298.15								-1.878					-2.1010	-2.1910	-2.1910

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