| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 155644 | Chemical Engineering Science | 2012 | 8 Pages |
The 1H NMR chemical shifts of alcohol+hydrocarbon systems over the whole concentration range at 298.15 K were measured. Based on the concept of local composition (LC), the concentration-dependent 1H NMR chemical shift data of the OH and CH groups for 13 alcohol+hydrocarbon systems were correlated with only one energy parameter, respectively. Using the parameters obtained from the spectra alone, the isothermal and isobaric vapor–liquid equilibria (VLE) data of the above-mentioned alcohol+hydrocarbon systems were predicted with satisfactory results. By this way, the spectroscopic information can be used to predict VLE data of alcohol+hydrocarbon systems directly.
► 1H NMR chemical shifts of alcohol+hydrocarbon systems at 298.15 K were measured. ► 1H NMR chemical shifts of the OH and CH groups were correlated by local composition model. ► The VLE data of alcohol+hydrocarbon systems was predicted by 1H NMR spectroscopy. ► The relationships between 1H NMR spectra and thermodynamic property were established.
