Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
ρ	g/l	298.15	1101.41			1112.52
ΔHvap	kJ/mol	298.15	40.971			41.552
			40.763
log kOW		298.15	2.844							2.905
			2.846
			2.847
			2.908
			2.849

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										246.7910
E-scaled	kJ/mol	298.15										254.5210
S0	J/mol K	298.15	0.313									320.3110
			314.0411
S0-scaled	J/mol K	298.15										318.1710
ZPE	kJ/mol	298.15				238.312						232.210
ZPE-scaled	kJ/mol	298.15										240.310
CV	J/mol K	298.15	89.7±1.813									88.610
CV-scaled	J/mol K	298.15										85.510
αaniso	ų	298.15													2.4214	2.4414	2.4214

1. Y. Marcus The Properties of Solvents, Wiley (1998).
2. K. Vanommeslaeghe and E. Hatcher and C. Acharya and S. Kundu and S. Zhong and J. Shim and E. Darian and O. Guvench and P. Lopes and I. Vorobyov and A. D. Mackerell , J. Comput. Chem. 31, 671-690 (2010).
3. 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).
4. C. L. Yaws Yaws' Handbook of Properties for Environmental and Green Engineering, William Andrew Inc.: Beaumont, Texas (2008).
5. 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).
6. C. L. Yaws Yaws' Handbook of Properties for Aqueous Systems, William Andrew Inc.: Beaumont, Texas (2012).
7. Aleksandr V. Marenich and Christopher J. Cramer and Donald G. Truhlar Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions, J. Phys. Chem. B 113, 6378-6396 (2009). DOI
8. Aleksandar Sabljlc and Hans Gusten and Joop Hermens and Antoon Opperhulzen Modeling Octanol/Water Partition Coefficients by Molecular Topology: Chlorinated Benzenes and Biphenyls, Environ. Sci. Technol. 27, 1394-1402 (1993).
9. T. L. Hafkenscheid and E. Tomlinson Correlations between alkane/water and octan-1-ol/ water distribution coefficients and isocratic reversed-phase liquid chromatographic capacity factors of acids, bases and neutrals, Int. J. Pharmaceut. 16, 225-239 (1983).
10. 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
11. C. L. Yaws Yaws' Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals, Knovel (2009).
12. 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
13. 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
14. 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