Thermodynamics Research Center / ThermoML | Thermochimica Acta

Evaluation of entropies of fusion of polychlorinated naphthalenes by model congeners: A DSC study

Lahtinen, M., Paasivirta, J., Nikiforova, V. A.
Thermochim. Acta 2006, 447, 1, 5-12
ABSTRACT
Thirteen congeners of polychlorinated naphthalenes (PCN) were synthesized and studied by differential scanning calorimetry (DSC). Melting points (Tm) were obtained for all thirteen, and enthalpies of fusion (deltaHf) were obtained for nine congeners. Melting points of other PCNs, except for five, were found in literature. In addition, experimental deltaHf values determined by DSC were found only for 1- and 2-mono-chloronaphthalenes in the literature. The missing or uncertain values of the eight melting points and 64 enthalpies of fusion were estimated by multiple linear regressions using a set of thirteen molecular descriptors as candidates for independent variables. The stepwise model of regression (SMLR) appeared to be most effective. The perfect linearity for melting points was reached with three variables: solubility parameter (DB), ionization potential (IP) and dipole moment (i). Similarly, SMLR produced linear result for deltaHf values with descriptors i, S (polarizability), and L (the logarithm of the gas hexadecane partition coefficient). The individual entropy of fusion values (deltaSf) were calculated for all 75 PCNs as ratio of deltaHf and melting point (in Kelvin)
Compounds
# Formula Name
1 C10H5Cl3 naphthalene, 1,2,3-trichloro-
2 C10H4Cl4 naphthalene, 1,2,3,4-tetrachloro-
3 C10H4Cl4 naphthalene, 1,2,7,8-tetrachloro-
4 C10H4Cl4 1,3,5,7-tetrachloronaphthalene
5 C10H3Cl5 1,2,3,5,7-pentachloronaphthalene
6 C10H3Cl5 1,2,3,5,8-pentachloronaphthalene
7 C10H3Cl5 naphthalene, 1,2,3,6,7-pentachloro-
8 C10H3Cl5 naphthalene, 1,2,3,7,8-pentachloro-
9 C10H3Cl5 1,2,4,5,6-pentachloronaphthalene
10 C10H3Cl5 naphthalene, 1,2,4,6,7-pentachloro-
11 C10H3Cl5 1,2,4,6,8-pentachloronaphthalene
12 C10H2Cl6 1,2,4,5,6,8-hexachloronaphthalene
13 C10HCl7 naphthalene, 1,2,3,4,5,6,7-heptachloro-
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 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 2
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 3
  • Crystal 3
  • Crystal 2
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 2
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 2
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 2
  • Triple point temperature, K ; Crystal 3
  • Crystal 3
  • Crystal 2
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 2
  • Triple point temperature, K ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 2
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 3
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 3
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 4
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 4
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 5
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 5
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 6
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 3
  • Crystal 3
  • Crystal 2
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 6
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 6
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 6
  • Triple point temperature, K ; Crystal 3
  • Crystal 3
  • Crystal 2
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 6
  • Triple point temperature, K ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 6
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 7
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 7
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 8
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 8
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 9
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 9
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 9
  • Triple point temperature, K ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 9
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 10
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 10
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 11
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 11
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 12
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 12
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 13
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 13
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 13
  • Triple point temperature, K ; Crystal 2
  • Crystal 2
  • Crystal 1
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1
  • POMD
  • 13
  • Triple point temperature, K ; Crystal 1
  • Crystal 1
  • Liquid
  • Air at 1 atmosphere
  • DTA:corrimp
  • 1