Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	1.551							1.902
			1.553

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				66.464						63.795
E-scaled	kJ/mol	298.15										65.215
ΔHform	kJ/mol	0		-472.04	-454.64	-445.74	-476.84
ΔHform	kJ/mol	298.15	-455.06	-482.94	-465.34	-455.74	-486.84
			-470.57
ΔGform	kJ/mol	298.15	-438.06	-463.84	-446.44	-438.34	-469.54
ΔSform	J/mol K	298.15	0.06	-63.94	-63.54	-58.34	-58.14
S0	J/mol K	298.15	0.346	327.904	328.244	333.464	333.714					334.325
			334.757
S0-scaled	J/mol K	298.15										332.495
ZPE	kJ/mol	298.15				51.34						48.45
ZPE-scaled	kJ/mol	298.15										50.15
CV	J/mol K	298.15	77.2±1.68	73.04	73.24	76.84	77.24					78.85
CV-scaled	J/mol K	298.15										77.65
αaniso	ų	298.15													0.269	0.319	0.339
αxx	ų	298.15								9.214					7.609	7.629	7.639
αyy	ų	298.15								7.714					7.579	7.599	7.609
αzz	ų	298.15								5.314					7.439	7.429	7.429
μxx	D	298.15								0.304					0.269	0.239	0.239
μyy	D	298.15								-0.564					-0.499	-0.549	-0.539
μzz	D	298.15								4					9	9	9
θxx	Buckingham	298.15								-1.474					-2.689	-2.619	-2.569
θyy	Buckingham	298.15								0.684					0.129	0.139	0.149
θzz	Buckingham	298.15								1.034					2.579	2.489	2.429

1. C. L. Yaws Yaws' Handbook of Properties for Environmental and Green Engineering, William Andrew Inc.: Beaumont, Texas (2008).
2. T. Cheng and Y. Zhao and X. Li and F. Lin and Y. Xu and X. Zhang and Y. Li and R. Wang and L. Lai Computation of octanol- water partition coefficients by guiding an additive model with knowledge., J. Chem. Inf. Model. 47, 2140-2148 (2007).
3. C. L. Yaws Yaws' Handbook of Properties for Aqueous Systems, William Andrew Inc.: Beaumont, Texas (2012).
4. Mohammad M. Ghahremanpour and Paul J. van Maaren and David van der Spoel The Alexandria Library: A Quantum-Chemical Database of Molecular Properties for Force Field Development, Sci. Data 5, 180062 (2018). DOI
5. David van der Spoel and Mohammad M. Ghahremanpour and Justin Lemkul Small Molecule Thermochemistry: A Tool For Empirical Force Field Development, J. Phys. Chem. A 122, 8982–8988 (2018). DOI
6. R. L. Rowley and W. V. Wilding and J. L. Oscarson and Y. Yang and N. F. Giles Data Compilation of Pure Chemical Properties (Design Institute for Physical Properties, American Institute for Chemical Engineering, New York (2012).
7. C. L. Yaws Yaws' Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals, Knovel (2009).
8. Mohammad M. Ghahremanpour and Paul J. van Maaren and Jonas C. Ditz and Roland Lindh and David van der Spoel Large-Scale Calculations of Gas Phase Thermochemistry: Enthalpy of Formation, Standard Entropy and Heat Capacity, J. Chem. Phys. 145, 114305 (2016). DOI
9. Mohammad Mehdi Ghahremanpour and Paul J. van Maaren and Carl Caleman and Geoffrey R. Hutchison and David van der Spoel Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields, J. Chem. Theory Comput. 14, 5553-5566 (2018). DOI