Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	2.631							2.502
			3.123

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				417.964						403.895
E-scaled	kJ/mol	298.15										416.825
ΔHform	kJ/mol	0		-154.74	-151.54	-148.74	-151.44
ΔHform	kJ/mol	298.15	-167.56	-189.24	-185.94	-182.04	-184.84
			-179.77
			-171.0±8.88
ΔGform	kJ/mol	298.15		-39.94	-36.64	-35.04	-37.74
ΔSform	J/mol K	298.15		-500.84	-500.84	-493.24	-493.44
S0	J/mol K	298.15	400.656	358.214	358.214	365.754	365.564					360.595
S0-scaled	J/mol K	298.15										357.485
ZPE	kJ/mol	298.15				397.34						383.65
ZPE-scaled	kJ/mol	298.15										397.05
CV	J/mol K	298.15	125.6±2.59	107.74	107.74	115.84	115.84					117.15
CV-scaled	J/mol K	298.15										113.55
αaniso	ų	298.15													2.6110	2.6510	2.6310
αxx	ų	298.15								13.204					13.6710	13.7110	13.6910
αyy	ų	298.15								10.964					11.7310	11.7310	11.7210
αzz	ų	298.15								11.004					11.0010	11.0010	11.0010
μxx	D	298.15								-1.414					-1.4210	-1.3810	-1.4010
μyy	D	298.15								0.214					0.2110	0.2110	0.2110
μzz	D	298.15								1.504					1.5110	1.4910	1.4910
θxx	Buckingham	298.15								-3.184					-5.1610	-5.0310	-5.0410
θyy	Buckingham	298.15								0.764					1.8810	1.8810	1.8610
θzz	Buckingham	298.15								1.574					3.2710	3.1510	3.1810

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. C. L. Yaws Yaws' Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals, Knovel (2009).
7. D. R. Lide CRC Handbook of Chemistry and Physics 90th edition, CRC Press: Cleveland, Ohio (2009).
8. Knovel Knovel Critical Tables (2nd Edition), Knovel (2008).
9. 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
10. 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