ABSTRACT

The temperature dependence of heat capacity of 1,4-diisocyanatobutane in crystalline and liquid states was determined by precision adiabatic vacuum calorimetry in the temperature range (8 to 360) K at standard pressure mainly with an uncertainty of +-0.2%. Thermodynamic characteristics of fusion, the first and the second cryoscopic constants, the isochoric heat capacity Cv and its lattice Cv,lat, and atomic at Cv,at components were estimated. The data were used to calculate the standard thermodynamic functions C?p;m=R; DT ? H?m=R; DT ? S?m=R and U?m=R 1/4 DT ? S?m=R ? DT ? H?m=TR (where R is the universal gas constant) over the range T ! (0 to 360) K. The energy of combustion was measured at T = 298.15 K by the bomb calorimetry. The standard thermodynamic characteristics of formation, namely, the enthalpy DfH?m, the entropy DfS?m, the Gibbs function DfG?m and lnK?f of 1,4-diisocyanatobutane were evaluated at T = 298.15 K.

Compounds

#	Formula	Name
1	CO2	carbon dioxide
2	N2	nitrogen
3	H2O	water
4	O2	oxygen
5	C6H8N2O2	1,4-diisocyanatobutane

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	5	Molar enthalpy of transition or fusion, kJ/mol ; Crystal			Crystal Liquid Gas	Adiabatic calorimetry	1
POMD	5	Triple point temperature, K ; Crystal			Crystal Liquid Gas	Adiabatic calorimetry	1
POMD	5	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	SMALLAD:UFactor:2	110
POMD	5	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small (less than 1 g) adiabatic calorimetry	71
POMD	5	Molar heat capacity at constant pressure, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small (less than 1 g) adiabatic calorimetry	27
POMD	5	Molar heat capacity at constant pressure, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small (less than 1 g) adiabatic calorimetry	15
POMD	5	Molar enthalpy, kJ/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small (less than 1 g) adiabatic calorimetry	27
POMD	5	Molar enthalpy, kJ/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small (less than 1 g) adiabatic calorimetry	15
POMD	5	Molar entropy, J/K/mol ; Crystal	Temperature, K; Crystal	Pressure, kPa; Crystal	Crystal	Small (less than 1 g) adiabatic calorimetry	27
POMD	5	Molar entropy, J/K/mol ; Liquid	Temperature, K; Liquid	Pressure, kPa; Liquid	Liquid	Small (less than 1 g) adiabatic calorimetry	15
RXND	5 1 2 3 4	Specific internal energy of reaction at constant volume, J/g				Static bomb calorimetry	1

Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamics of 1,4-diisocyanatobutane in the range from T (0 to 360) K at standard pressure

Smirnova, N. N., Kandeev, K. V., Bykova, T. A., Kulagina, T. G.

ABSTRACT