Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
ρ	g/l	293.15			1085.9±0.11	1081.5±0.22
						1083.0±0.22
						1073.5±0.12
ρ	g/l	298.15	1049.63			1066.4±0.14
ρ	g/l	473.15			892.7±0.11	852.4±0.12
						855.6±0.22
						847.4±0.22
γ	0.001 N/m	293.15				25.3±1.04
γ	0.001 N/m	298.15				24.6±1.94
ε0		293.15	8.11		4.6±0.21	3.6±0.12
			7.95			3.6±0.12
						3.5±0.12
ε0		298.15	7.66			3.7±0.14
			7.91
			8.07
			7.66
ε0		473.15			3.11	2.62
						2.62
						2.62
αP	0.001/K	293.15			0.97±0.091	1.04±0.032
						1.08±0.052
						1.08±0.022
αP	0.001/K	298.15	1.003			1.08±0.044
			1.008
αP	0.001/K	473.15			1.26±0.051	1.78±0.032
						1.59±0.052
						1.72±0.062
κT	1/GPa	293.15			0.49±0.011	0.58±0.012
						0.60±0.012
						0.60±0.012
κT	1/GPa	298.15	0.711			0.64±0.024
κT	1/GPa	473.15			1.74±0.041	3.06±0.052
						2.72±0.082
						2.98±0.102
ΔHvap	kJ/mol	293.15	57.266		75.40±0.031	68.35±0.082
						68.34±0.082
						67.88±0.062
ΔHvap	kJ/mol	298.15	58.733			67.77±0.044
			57.026
ΔHvap	kJ/mol	473.15	54.809		56.51±0.031	48.45±0.102
			46.386			48.43±0.092
						47.99±0.082
cfluid	m/s	293.15				734.42±18.052
						742.19±18.092
						748.18±11.402
cfluid	m/s	473.15				1893.36±33.762
						1783.00±50.902
						1875.00±60.002
log kOW		298.15	0.9610							1.0011
			0.9612

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				530.9513						515.6714
E-scaled	kJ/mol	298.15										531.8514
ΔHform	kJ/mol	0		-795.613	-783.913	-775.513	-789.013
ΔHform	kJ/mol	298.15	-781.06	-836.713	-825.013	-814.613	-828.213
			-763.015
			-921.7±4.216
ΔGform	kJ/mol	298.15	-578.06	-609.913	-598.213	-594.413	-607.913
ΔSform	J/mol K	298.15	0.06	-760.913	-760.913	-738.613	-739.013
S0	J/mol K	298.15	0.556	473.6013	473.6013	495.9413	495.5113					470.2614
			553.7015
S0-scaled	J/mol K	298.15										464.9514
ZPE	kJ/mol	298.15				497.013						483.014
ZPE-scaled	kJ/mol	298.15										499.914
CV	J/mol K	298.15	173.4±3.517	170.213	170.213	182.613	182.513					181.814
CV-scaled	J/mol K	298.15										176.914
αaniso	ų	298.15													3.7618	3.7818	3.7618
αxx	ų	298.15								18.9413					17.8418	17.8618	17.8418
αyy	ų	298.15								13.9013					14.4418	14.4418	14.4418
αzz	ų	298.15								12.9113					13.8518	13.8518	13.8518
μxx	D	298.15								-1.2813					-1.2818	-1.2818	-1.2818
μyy	D	298.15								-1.5913					-1.5818	-1.5918	-1.5918
μzz	D	298.15								-2.0413					-2.0418	-2.0218	-2.0318
θxx	Buckingham	298.15								12.3713					19.2518	19.4618	19.4518
θyy	Buckingham	298.15								-6.2513					-10.9018	-10.9718	-10.9618
θzz	Buckingham	298.15								-4.9113					-8.3418	-8.5018	-8.4918

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