Thermodynamics Research Center / ThermoML | Thermochimica Acta

Thermophysical properties of sulfur heterocycles: Thiane and thiophene derivatives

Temprado, M.[Manuel], Roux, M. V.[MarIa Victoria], Jimenez, P.[Pilar], Guzman-Mejia, R.[Ramon], Juaristi, E.[Eusebio]
Thermochim. Acta 2006, 441, 1, 20-26
ABSTRACT
The present study reports a DSC study of the sulfur heterocyclic compounds: 2,2 -bithiophene [492-97-7]; 2,5-thiophenedicarboxylic acid [4282- 31-9]; 3-acetylthiophene [1468-83-3]; 2-thiopheneacetic acid [1918-77-0]; 3-thiopheneacetic acid [6964-21-2]; 1,4-dithiane sulfone [139408-38- 1]; 1,3-oxathiane-3,3-dioxide (1,3-oxathiane sulfone) [109577-03-9] and 1,4-oxathiane-4,4-dioxide (1,4-oxathiane sulfone) [107-61-9] in the temperature interval T = 268K and the melting temperatures. Temperatures, enthalpies and entropies of fusion are reported. 1,4-Oxathiane sulfone presents solid solid phase transitions near to fusion. No additional solid solid phase transitions were observed for the other solid compounds. For the compounds that are solids over the temperature interval, the heat capacity of the condensed phase was measured. Heat capacities at T=298.15K for the liquids 2-acetylthiophene [88-15-3]; methyl, 2-thiopheneacetate [19432-68-9]; methyl, 3-thiopheneacetate [58414-52-1] and thiazole [288-47-1] were also measured. The Cp,m (298.15 K) values obtained in this work were compared with the available experimental data and with values estimated with group contribution schemes.
Compounds
# Formula Name
1 C8H6S2 2,2'-bithienyl
2 C6H4O4S 2,5-thiophenedicarboxylic acid
3 C6H6OS 3-acetylthiophene
4 C6H6O2S 2-thiopheneacetic acid
5 C6H6O2S 3-thiopheneacetic acid
6 C4H8O2S2 1,4-dithiane sulfone
7 C4H8O3S 1,3-oxathiane-3,3-dioxide
8 C4H8O3S 1,4-oxathiane 4,4-dioxide
9 C7H8O2S methyl 2-thiopheneacetate
10 C7H8O2S methyl 3-thiopheneacetate
11 C3H3NS 1,3-thiazole
12 C6H6OS 2-acetylthiophene
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
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 1
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small sample (50 mg) DSC
  • 11
  • POMD
  • 2
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small sample (50 mg) DSC
  • 36
  • POMD
  • 3
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 3
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 3
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small sample (50 mg) DSC
  • 9
  • POMD
  • 4
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 4
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 4
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small sample (50 mg) DSC
  • 14
  • POMD
  • 5
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 5
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 5
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small sample (50 mg) DSC
  • 17
  • POMD
  • 6
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 6
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 6
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small sample (50 mg) DSC
  • 40
  • POMD
  • 7
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 7
  • Normal melting temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 7
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal
  • Temperature, K; Crystal
  • Pressure, kPa; Crystal
  • Crystal
  • Small sample (50 mg) DSC
  • 16
  • POMD
  • 8
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2
  • Crystal 2
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 8
  • Normal melting temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 8
  • Molar heat capacity at constant pressure, J/K/mol ; Crystal 2
  • Temperature, K; Crystal 2
  • Pressure, kPa; Crystal 2
  • Crystal 2
  • Small sample (50 mg) DSC
  • 27
  • POMD
  • 9
  • Molar heat capacity at constant pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Small sample (50 mg) DSC
  • 1
  • POMD
  • 10
  • Molar heat capacity at constant pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Small sample (50 mg) DSC
  • 1
  • POMD
  • 11
  • Molar heat capacity at constant pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Small sample (50 mg) DSC
  • 1
  • POMD
  • 12
  • Molar heat capacity at constant pressure, J/K/mol ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Small sample (50 mg) DSC
  • 1