Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Solubility Measurement and Correlation of Two Erlotinib Hydrochloride Polymorphs in Alcohols and Ketones from 273.15 to 323.15 K

Zhai, J.[Jinghuan], Zhao, J.[Junrui], Chen, Z.[Zhenzhen], Xiao, C.[Changwei], Liu, X.[Xijian], Zhang, L.[Lijuan], Lu, J.[Jie]
J. Chem. Eng. Data 2017, 62, 1, 516-524
ABSTRACT
The solubility of two erlotinib hydrochloride polymorphs (form A and form B) in methanol, ethanol, isopropanol, acetone, methyl ethyl ketone and methyl isobutyl ketone from (273.15 to 323.15) K were determined by means of high-performance liquid chromatography (HPLC). The modified Apelblat equation and the Buchowski-Ksiazczak eh equation were used to correlate the experimental solubility data. The results showed that the solubility of both forms generally increased with the temperature and at a given temperature decreased with the increase of the carbon number of alcohols, furthermore, methyl isobutyl ketone showed the largest solubility in the studied ketones. Meanwhile form A had a higher solubility than form B which demonstrated that form A was the metastable form. Furthermore, both models mentioned above gave satisfactory correlation results, in which the modified Apelblat equation worked better than the Buchowski-Ksiazczak eh equation.
Compounds
# Formula Name
1 CH4O methanol
2 C2H6O ethanol
3 C3H8O propan-2-ol
4 C3H6O acetone
5 C4H8O butanone
6 C6H12O 4-methylpentan-2-one
7 C4H10O butan-1-ol
8 C16H18ClNO6S2 (S)-(+)-Clopidogrel hydrogen sulfate
9 C22H24ClN3O4 N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine hydrochloride
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
  • 9
  • Triple point temperature, K ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 9
  • Triple point temperature, K ; Metastable crystal
  • Metastable crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 9
  • Molar enthalpy of transition or fusion, kJ/mol ; Crystal
  • Crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 9
  • Molar enthalpy of transition or fusion, kJ/mol ; Metastable crystal
  • Metastable crystal
  • Liquid
  • Air at 1 atmosphere
  • DSC
  • 1
  • POMD
  • 1
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Metastable crystal - 9
  • Chromatography
  • 11
  • POMD
  • 1
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 9
  • Chromatography
  • 11
  • POMD
  • 2
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Metastable crystal - 9
  • Chromatography
  • 11
  • POMD
  • 2
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 9
  • Chromatography
  • 11
  • POMD
  • 3
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Metastable crystal - 9
  • Chromatography
  • 11
  • POMD
  • 3
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 9
  • Chromatography
  • 11
  • POMD
  • 4
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Metastable crystal - 9
  • Chromatography
  • 11
  • POMD
  • 4
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 9
  • Chromatography
  • 11
  • POMD
  • 5
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Metastable crystal - 9
  • Chromatography
  • 11
  • POMD
  • 5
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 9
  • Chromatography
  • 11
  • POMD
  • 6
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Metastable crystal - 9
  • Chromatography
  • 11
  • POMD
  • 6
  • 9
  • Mole fraction - 9 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal - 9
  • Chromatography
  • 11
  • POMD
  • 7
  • 8
  • Mole fraction - 8 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 2 - 8
  • Chromatography
  • 11
  • POMD
  • 7
  • 8
  • Mole fraction - 8 ; Liquid
  • Temperature, K; Liquid
  • Pressure, kPa; Liquid
  • Liquid
  • Crystal 1 - 8
  • Chromatography
  • 10