Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
ρ	g/l	293.15			1325.4±0.21	1313.6±0.12
						1316.0±0.12
						1322.6±0.12
ρ	g/l	298.15	1269.03		1317.5±0.21	1306.0±0.22
			1268.74			1308.3±0.12
						1314.9±0.12
						1312.2±0.25
γ	0.001 N/m	293.15	26.76			21.8±0.45
γ	0.001 N/m	298.15	25.97			21.0±0.35
			26.27
			26.26
ε0		293.15	7.07		6.5±0.11	6.7±0.12
			7.07			6.7±0.22
						7.0±0.22
ε0		298.15	8.58		6.3±0.11	6.5±0.12
			6.97			6.5±0.12
			6.97			6.5±0.12
			8.58			6.3±0.15
αP	0.001/K	293.15	1.137		1.19±0.121	1.20±0.042
						1.22±0.032
						1.17±0.032
αP	0.001/K	298.15	1.144		1.21±0.121	1.22±0.022
			1.129			1.24±0.022
						1.19±0.022
						1.21±0.035
κT	1/GPa	293.15			0.88±0.031	0.84±0.022
						0.86±0.022
						0.81±0.022
κT	1/GPa	298.15	1.034		0.93±0.031	0.87±0.012
			1.037			0.89±0.022
			1.031			0.84±0.012
			1.031			0.90±0.015
ΔHvap	kJ/mol	293.15	37.128		40.51±0.051	40.31±0.102
						40.71±0.122
						40.69±0.092
ΔHvap	kJ/mol	298.15	36.604		40.05±0.031	39.92±0.112
			36.647			40.17±0.102
			36.848			40.26±0.102
						40.53±0.095
cfluid	m/s	293.15				801.22±21.482
						806.24±21.922
						784.21±19.012
cfluid	m/s	298.15	899.174,3			817.87±12.132
			899.284			825.52±16.092
			899.177,3			799.06±11.852
			899.284,7
			899.171,3
			899.271,4
			899.171,3
			899.271,4
log kOW		298.15	2.7510							2.8011
			2.7512
			2.7513

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				340.2114						325.0615
E-scaled	kJ/mol	298.15										335.4315
ΔHform	kJ/mol	0		-85.914	-76.514	-72.314	-94.214
ΔHform	kJ/mol	298.15	-109.78	-120.714	-111.414	-106.314	-128.314
			-125.33
			-107.17
			-107.0±2.016
ΔGform	kJ/mol	298.15	-17.88	-18.814	-9.514	-6.114	-28.114
ΔSform	J/mol K	298.15	0.08	-341.814	-341.714	-336.314	-335.914
S0	J/mol K	298.15	0.388	345.3614	345.4014	350.8414	351.2114					349.2415
			370.413
S0-scaled	J/mol K	298.15										346.7815
ZPE	kJ/mol	298.15				322.214						307.115
ZPE-scaled	kJ/mol	298.15										317.815
CV	J/mol K	298.15	103.6±2.117	89.114	89.014	95.214	95.214					97.915
CV-scaled	J/mol K	298.15										95.115
αaniso	ų	298.15													2.6718	2.7218	2.7018
αxx	ų	298.15								14.5414					13.0618	13.1118	13.0818
αyy	ų	298.15								10.1214					10.6118	10.6118	10.6118
αzz	ų	298.15								9.3514					10.3718	10.3718	10.3718
μxx	D	298.15								2.3114					2.3718	2.3018	2.3118
μyy	D	298.15								0.8214					0.8418	0.8418	0.8418
μzz	D	298.15								-0.0614					-0.0618	-0.0618	-0.0618
θxx	Buckingham	298.15								-1.4614					-2.9618	-2.7518	-2.6618
θyy	Buckingham	298.15								0.7114					2.1818	2.1418	2.0718
θzz	Buckingham	298.15								0.6714					0.7818	0.6118	0.5818

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