logP and pKa are without units.
Jozsi, is there a listing somewhere of each calculation and the units the answer is given in (for all the calculations)?
charge is expressed in atomic unit [e] (proton charge)
energy parameters obtained from simple Hückel calc. is expressed as 'beta'.
logD is without unit
Short description from the calculations are given here. http://www.chemaxon.com/marvin/chemaxon/marvin/help/calculator-plugins.html
(units are not mentioned, we will correct this shortcoming)
I followed your previous link, but the page no longer exists... I am looking for the units of the orbital electronegativity calculators (which we deploy in Knime). The units are outside of the traditional Pauling values, so I assume you are using a different unit system?
Thanks in advance for your help
Sorry for the delayed answer.
The unit of the orbital electronegativiy is [eV] in our calculation.
Gasteiger's electronegativity value based on the Mulliken's electronegativity value.
To convert the orbital electronegativity value into the most popular Pauling's electronegativity scale is possible with the next expression which is a regresison relation between Pauling's and Mulliken's electronegativity.
Xp = 0.337*Xg-0.2072 (Eq.1)
Where Xg is the orbital electronegativity calulated by us.
Xp is the electronegativy value on the Pauling scale.
The molecule is given on the attached figure with the calculated Xg values.
The calculated orbital electornegativity value of the "Cl" atom is
According to the (Eq. 1) the orbital electronegativity of the "Cl" atom on the Pauling scale is:
Xp,Cl = 0.337*10.89 - 0.2072 = 3.46
Thanks for reporting this shortcoming.
We will supplement the user's documentation according to this..