Skip to main content
. 2019 Mar 25;4(3):5805–5817. doi: 10.1021/acsomega.9b00145

Table 5. Equilibrium Coefficients (cm3 molecule–1) for the Formation of OH···H2O, CH3CH2OH···H2O, and H2O···CH3CH2OH Complexes (Keq1, Keq2, and Keq3, Respectively) and the Concentration Ratio (rOH···H2O, rEtOH···H2O, rH2O···EtOH in %, EtOH Stands for CH3CH2OH) of the Hydrated Complexes Relative to the Free Hydroxyl Radical or Ethanola,b.

T (K) [H2O] Keq1 Keq2 Keq3 rOH···H2O rEtOH···H2O rH2O···EtOH
216.7 1.0 × 1015 4.7 × 10–20 3.8 × 10–21 1.1 × 10–20 4.7 × 10–3 3.8 × 10–4 1.1 × 10–3
223.3 2.1 × 1015 3.5 × 10–20 3.0 × 10–21 8.3 × 10–21 7.6 × 10–3 6.5 × 10–4 1.8 × 10–3
236.3 8.1 × 1015 2.1 × 10–20 2.0 × 10–21 5.0 × 10–21 1.7 × 10–2 1.7 × 10–3 4.0 × 10–3
249.3 2.6 × 1016 1.4 × 10–20 1.4 × 10–21 3.1 × 10–21 3.6 × 10–2 3.7 × 10–3 8.2 × 10–3
262.2 7.4 × 1016 9.2 × 10–21 1.0 × 10–21 2.1 × 10–21 6.8 × 10–2 7.7 × 10–3 1.5 × 10–2
275.2 1.9 × 1017 6.4 × 10–21 7.8 × 10–22 1.4 × 10–21 1.2 × 10–1 1.5 × 10–2 2.7 × 10–2
288.2 4.3 × 1017 4.6 × 10–21 6.0 × 10–22 1.0 × 10–21 2.0 × 10–1 2.6 × 10–2 4.4 × 10–2
298.2 7.8 × 1017 3.7 × 10–21 5.0 × 10–22 8.0 × 10–22 2.9 × 10–1 3.9 × 10–2 6.2 × 10–2
325.0 3.0 × 1018 9.9 × 10–21 3.2 × 10–21 2.4 × 10–22 6.5 × 10–1 1.0 × 10–1 1.4 × 10–1
425.0 8.5 × 1019 5.4 × 10–22 1.1 × 10–22 1.1 × 10–22 4.6 9.6 × 10–1 9.3 × 10–1
a

The concentrations (molecule cm–3) of H2O are calculated at 100% RH.

b

rOH···H2O = [OH···H2O]/[OH] = Keq1[OH][H2O]/[OH] = Keq1[H2O], rCH3CH2OH···H2O = [CH3CH2OH···H2O]/[CH3CH2OH] = Keq2[CH3CH2OH][H2O]/[CH3CH2OH] = Keq2[H2O], rH2O···CH3CH2OH = [H2O···CH3CH2OH]/[CH3CH2OH] = Keq3[H2O][CH3CH2OH]/[CH3CH2OH] = Keq3[H2O].