Name: ThermoML Representation of Published Experimental Data from Fluid Phase Equilibria (0378-3812, Elsevier)
Creator: Thermodynamics Research Center
License: https://www.nist.gov/open/license

ABSTRACT

This manuscript outlines the procedures used to establish benchmark property data for the Second Industrial Fluids Simulation Challenge. The process involved acquisition of some new data, evaluation of the literature data, and generation of recommended values with careful uncertainty estimates.

Compounds

#	Formula	Name
1	C4H9NO	butanamide
2	C2H6O	ethanol
3	N2	nitrogen
4	O2	oxygen
5	CH4	methane
6	CO2	carbon dioxide
7	C7H16	heptane
8	H2O	water
9	C4H11N	1-butanamine

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Constraint	Phase	Method	#Points
POMD	1	Normal melting temperature, K ; Crystal			Crystal Liquid Air at 1 atmosphere	DTA	1
POMD	1	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid		Liquid Gas	Ebulliometric method (Recirculating still)	31
POMD	2 4	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 4; Liquid Temperature, K; Liquid		Liquid Gas	Closed cell (Static) method	6
POMD	2 4	Mole fraction - 4 ; Gas	Mole fraction - 4; Liquid Temperature, K; Liquid		Gas Liquid	mass balance/known volume	6
POMD	2 3	Vapor or sublimation pressure, kPa ; Liquid	Mole fraction - 3; Liquid Temperature, K; Liquid		Liquid Gas	Closed cell (Static) method	6
POMD	2 3	Mole fraction - 3 ; Gas	Mole fraction - 3; Liquid Temperature, K; Liquid		Gas Liquid	gas burette	6
POMD	2 5	Mole fraction - 5 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Gas	mass balance/known volume	4
POMD	2 6	Mole fraction - 6 ; Liquid	Temperature, K; Liquid Pressure, kPa; Liquid		Liquid Gas	mass balance/known volume	6
POMD	9 7	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 9; Liquid	Temperature, K; Liquid	Liquid Gas	Calvet calorimetry	7
POMD	9 8	Excess molar enthalpy (molar enthalpy of mixing), kJ/mol ; Liquid	Mole fraction - 9; Liquid	Temperature, K; Liquid	Liquid Gas	Calvet calorimetry	7

Thermodynamics Research Center / ThermoML | Fluid Phase Equilibria

Establishing benchmarks for the Second Industrial Fluids Simulation Challenge

Friend, D. G.[Daniel G.], Frurip, D. J., Lemmon, E. W.[Eric W.], Morrison, R. E.[Richard E.], Olson, J. D.[James D.], Wilson, L. C.[Loren C.]

ABSTRACT