Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
log kOW		298.15								2.601

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				174.932						170.183
E-scaled	kJ/mol	298.15										174.913
ΔHform	kJ/mol	0		-1349.92	-1323.52	-1310.12	-1340.22
ΔHform	kJ/mol	298.15	-1333.04	-1365.12	-1338.82	-1324.22	-1354.12
			-1295.85
ΔGform	kJ/mol	298.15	-1222.04	-1251.22	-1224.92	-1212.82	-1243.12
ΔSform	J/mol K	298.15	0.04	-381.82	-381.82	-373.62	-372.62
S0	J/mol K	298.15	0.384	374.462	374.462	382.702	383.712					375.163
			405.115
S0-scaled	J/mol K	298.15										371.973
ZPE	kJ/mol	298.15				153.42						149.03
ZPE-scaled	kJ/mol	298.15										154.23
CV	J/mol K	298.15	115.3±2.36	108.72	108.72	115.82	116.72					119.03
CV-scaled	J/mol K	298.15										116.23
αaniso	ų	298.15													0.677	0.687	0.687
αxx	ų	298.15								7.002					6.957	6.957	6.957
αyy	ų	298.15								6.362					6.367	6.367	6.367
αzz	ų	298.15								6.362					6.247	6.247	6.247
μxx	D	298.15								0.182					0.187	0.197	0.197
μyy	D	298.15								-0.662					-0.677	-0.677	-0.677
μzz	D	298.15								-2.152					-2.197	-2.187	-2.187
θxx	Buckingham	298.15								-3.632					-5.497	-5.367	-5.387
θyy	Buckingham	298.15								1.042					2.087	2.097	2.087
θzz	Buckingham	298.15								1.892					3.417	3.277	3.307

1. 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).
2. 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
3. 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
4. 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).
5. C. L. Yaws Yaws' Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals, Knovel (2009).
6. 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
7. 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