Quantification of octanol–water partition coefficients of several aldehydes in a bubble column using selected ion flow tube mass spectrometry

•Octanol–water partition coefficient, KOW.•Experimental determination using vapour concentration from bubble column effluent.•Theoretical calculation of KOW using newly developed formula.•Compounds used in this work are 2-heptenal, 2-octenal, 2-nonenal, 2-nonanone and 1-octanal.

The octanol–water partition coefficient, KOW, of 2-heptenal, 2-octenal, 2-nonenal, 2-nonanone and octanal was obtained from headspace vapour concentrations in a bubble column determined by selected ion flow tube mass spectrometry (SIFT-MS) with and without addition of 1-octanol to the water solution. Experimental values for log KOW at 299 K range from 2.06 ± 0.12 (2-heptenal) to 2.31 ± 0.14 (1-octanal). Partition enthalpies, −Δ0Hw→o, of 19.9 ± 6.2 kJ mol−1 (1-octanal) up to 118.1 ± 8.5 kJ mol−1 (2-nonanone) were obtained. In conjunction to the determination of KOW, Henry's law coefficients of (2.76 ± 0.38) × 10−3 molg moll mg−3 ml3 for 2-heptenal to (2.79 ± 0.16) × 10−2 molg moll mg−3 ml3 for 1-octanal were experimentally obtained.