## Abstract

Ostwald solubility coefficients of 74 compounds in dry octan-1-ol at 298 K have been determined, and have been combined with literature values and additional values we have calculated from solubilities in dry octan-1-ol and vapour pressures to yield a total of 161 log L^{OctOH} values at 298 K. These L^{OctOH} values are identical to gas-to-dry octan-1-ol partition coefficients, often denoted as K_{OA}. Application of the solvation equation of Abraham to 124 values as a training set yielded a correlation equation with n = 124, S.D. = 0.125, r^{2} = 0.9970 and F = 7731. This equation was then used to predict 32 values of log L^{OctOH} as a test set, giving a standard deviation, S.D. of 0.131, an average absolute deviation of 0.085 and an average deviation of -0.009 log units. The solvation equation for the combined 156 log L^{OctOH} values was logL^{OctOH} = - 0.120 - 0.203R_{2} + 0.560π_{2}^{H} + 3.560 ∑ α_{2}^{H} + 0.702 ∑ β_{2}^{H} + 0.939logL^{16}, n = 156, r^{2} = 0.9972, S.D. = 0.125, F =10573, where, n is the number of data points (solutes), r the correlation coefficient, S.D. the standard deviation and F is the F-statistic. The independent variables are solute descriptors as follows: R_{2} is an excess molar refraction, π_{2}^{H} the dipolarity/polarisability, ∑ α_{2}^{H} the overall or summation hydrogen-bond acidity, ∑ β_{2}^{H} the overall or summation hydrogen-bond basicity and L^{16} is the Ostwald solubility coefficient on hexadecane at 298 K. The equation is consistent with similar equations for the solubility of gases and vapours into methanol, ethanol and propan-1-ol. It is suggested that the equation can be used to predict further values of log L^{OctOH}, for which the solute descriptors are known, to within 0.13 log units.

Original language | English (US) |
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Pages (from-to) | 855-863 |

Number of pages | 9 |

Journal | Chemosphere |

Volume | 44 |

Issue number | 4 |

DOIs | |

State | Published - Jul 24 2001 |

## Keywords

- Hydrogen-bond
- K
- LFER
- Octan-1-ol
- Octanol-air partition
- Partition
- Solubility