Thermodynamics Research Center / ThermoML | Journal of Chemical Thermodynamics

Thermodynamic properties of tert-butylbenzene and 1,4-di-tert-butylbenzene

Chirico, R. D.[Robert D.], Steele, W. V.[William V.]
J. Chem. Thermodyn. 2009, 41, 3, 392-401
ABSTRACT
Heat capacities, enthalpies of phase transitions, and derived thermodynamic properties over the temperature range 5 less than (T/K) less than 442 were determined with adiabatic calorimetry for tert-butylbenzene (TBB) {(CASRN) [98-06-6]} and 1,4-di-tert-butylbenzene (DTBB) {CASRN [1012-72-2]}. A crystal to plastic crystal transition very near the triple-point temperature of DTBB was observed. New vapor pressures near the triple-point temperature are also reported for DTBB for the liquid and crystal states. These new measurements, when combined with published results, allow calculation of the thermodynamic properties for the ideal gas state for both compounds. The contribution of the tert-butyl group to the entropy of the ideal gas is determined quantitatively here for the first time based on the calorimetric results over the temperature range 298.15 less than (T/K) less than 600. Comparisons with literature values are shown for all measured and derived properties, including entropies for the ideal gas derived from quantum chemical calculations.
Compounds
# Formula Name
1 C10H14 (1,1-dimethylethyl)benzene
2 C14H22 1,4-bis(1,1-dimethylethyl)benzene
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
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Gas
  • ADIACA:UFactor:0.5
  • 1
  • POMD
  • 1
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Gas
  • Adiabatic calorimetry
  • 1
  • POMD
  • 1
  • Molar heat capacity at saturation pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • VADIAC:UFactor:0.5
  • 49
  • POMD
  • 1
  • Molar heat capacity at saturation pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • VADIAC:UFactor:0.5
  • 19
  • POMD
  • 1
  • Molar heat capacity at saturation pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Crystal
  • Gas
  • VADIAC:UFactor:0.5
  • 17
  • POMD
  • 1
  • Molar heat capacity at saturation pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • VADIAC:UFactor:0.5
  • 15
  • POMD
  • 1
  • Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • VADIAC:UFactor:0.5
  • 17
  • POMD
  • 1
  • Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • VADIAC:UFactor:0.5
  • 15
  • POMD
  • 1
  • Molar entropy, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • VADIAC:UFactor:0.5
  • 17
  • POMD
  • 1
  • Molar entropy, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • VADIAC:UFactor:0.5
  • 15
  • POMD
  • 2
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Gas
  • ADIACA:UFactor:0.5
  • 1
  • POMD
  • 2
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Gas
  • ADIACA:UFactor:0.5
  • 1
  • POMD
  • 2
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Gas
  • Adiabatic calorimetry
  • 1
  • POMD
  • 2
  • Triple point temperature, K ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Gas
  • 1
  • POMD
  • 2
  • Molar heat capacity at saturation pressure, J/K/mol ; Crystal 2
  • Temperature, K; Crystal 2
  • Crystal 2
  • Gas
  • VADIAC:UFactor:0.5
  • 57
  • POMD
  • 2
  • Molar heat capacity at saturation pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • VADIAC:UFactor:0.5
  • 15
  • POMD
  • 2
  • Molar heat capacity at saturation pressure, J/K/mol ; Crystal 2
  • Temperature, K; Crystal 2
  • Crystal 2
  • Gas
  • VADIAC:UFactor:0.5
  • 25
  • POMD
  • 2
  • Molar heat capacity at saturation pressure, J/K/mol ; Crystal 1
  • Temperature, K; Crystal 1
  • Crystal 1
  • Gas
  • VADIAC:UFactor:0.5
  • 2
  • POMD
  • 2
  • Molar heat capacity at saturation pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • VADIAC:UFactor:0.5
  • 13
  • POMD
  • 2
  • Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal 2
  • Temperature, K; Crystal 2
  • Pressure, kPa; Crystal 2
  • Crystal 2
  • VADIAC:UFactor:0.5
  • 25
  • POMD
  • 2
  • Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Crystal 1
  • Temperature, K; Crystal 1
  • Pressure, kPa; Crystal 1
  • Crystal 1
  • VADIAC:UFactor:0.5
  • 2
  • POMD
  • 2
  • Molar enthalpy function {Hm(T)-Hm(0)}/T, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • VADIAC:UFactor:0.5
  • 13
  • POMD
  • 2
  • Vapor or sublimation pressure, kPa ; Crystal 2
  • Temperature, K; Crystal 2
  • Crystal 2
  • Gas
  • Inclined piston gauge
  • 4
  • POMD
  • 2
  • Vapor or sublimation pressure, kPa ; Liquid
  • Temperature, K; Liquid
  • Liquid
  • Gas
  • Inclined piston gauge
  • 7
  • POMD
  • 2
  • Molar entropy, J/K/mol ; Crystal 2
  • Temperature, K; Crystal 2
  • Pressure, kPa; Crystal 2
  • Crystal 2
  • VADIAC:UFactor:0.5
  • 25
  • POMD
  • 2
  • Molar entropy, J/K/mol ; Crystal 1
  • Temperature, K; Crystal 1
  • Pressure, kPa; Crystal 1
  • Crystal 1
  • VADIAC:UFactor:0.5
  • 2
  • POMD
  • 2
  • Molar entropy, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • VADIAC:UFactor:0.5
  • 13