User 851ac690a0

28-10-2004 16:53:41

Units:

TPSA [Angström^2]

logP and pKa are without units.

User 34a147f5dc

29-10-2004 18:44:31

Jozsi, is there a listing somewhere of each calculation and the units the answer is given in (for all the calculations)?

User 851ac690a0

02-11-2004 15:38:14

Units

charge is expressed in atomic unit [e] (proton charge)

refractivity 10^6*[m^3/mol]

energy parameters obtained from simple Hückel calc. is expressed as 'beta'.

polarizability [Angström^3]

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)

User d476481081

11-03-2014 10:24:18

Hi there,

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

User 851ac690a0

16-04-2014 09:53:42

Hi,

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.

** X**_{p} = 0.337*X_{g}-0.2072 (Eq.1)

Where **X**_{g} is the orbital electronegativity calulated by us.

**X**_{p} is the electronegativy value on the Pauling scale.

**For example:**

The molecule is given on the attached figure with the calculated **X**_{g }values.

The calculated orbital electornegativity value of the "Cl" atom is

**X**_{g,Cl}= 10.89

According to the **(Eq. 1)** the orbital electronegativity of the "Cl" atom on the Pauling scale is:

**X**_{p,Cl} = 0.337*10.89 - 0.2072 = 3.46

Thanks for reporting this shortcoming.

We will supplement the user's documentation according to this..

Jozsi