Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15	2.461							2.102
			2.463

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				314.364						302.795
E-scaled	kJ/mol	298.15										312.515
ΔHform	kJ/mol	0		214.34	210.44	207.14	214.94
ΔHform	kJ/mol	298.15	185.4±0.86	189.74	185.84	183.44	191.24
			195.57
			185.28
			185.1±0.89
ΔGform	kJ/mol	298.15		268.24	264.34	260.54	268.34
ΔSform	J/mol K	298.15		-263.34	-263.34	-258.84	-258.74
S0	J/mol K	298.15	282.767	288.114	288.114	292.634	292.724					294.895
S0-scaled	J/mol K	298.15										292.845
ZPE	kJ/mol	298.15				301.44						289.25
ZPE-scaled	kJ/mol	298.15										299.35
CV	J/mol K	298.15	79.8±1.610	69.94	69.94	77.94	78.24					86.25
CV-scaled	J/mol K	298.15										82.95
αaniso	ų	298.15													0.7711	0.7711	0.7711
αxx	ų	298.15								8.124					8.9911	8.9911	8.9911
αyy	ų	298.15								8.124					8.2211	8.2211	8.2211
αzz	ų	298.15								9.944					8.2211	8.2211	8.2211
μxx	D	298.15								4					11	11	11
μyy	D	298.15								4					11	11	11
μzz	D	298.15								4					11	11	11
θxx	Buckingham	298.15								-1.354					-2.1611	-2.1411	-2.1411
θyy	Buckingham	298.15								0.684					1.0811	1.0711	1.0711
θzz	Buckingham	298.15								0.684					1.0811	1.0711	1.0711

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. Viktor N. Staroverov, Gustavo E. Scuseria, Jianmin Tao and John P. Perdew Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes, J. Chem. Phys. 119, 12129 (2003).
7. C. L. Yaws Yaws' Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals, Knovel (2009).
8. D. R. Lide CRC Handbook of Chemistry and Physics 90th edition, CRC Press: Cleveland, Ohio (2009).
9. Knovel Knovel Critical Tables (2nd Edition), Knovel (2008).
10. 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
11. 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