ChemSketch program  was employed to calculate the other molecular descriptors such as the molar volume MV ([cm.sup.3]), the molecular weight MW (g/mol), the molar refractivity MR ([cm.sup.3]), the parachor
Pc ([cm.sup.3]), the density D (g/[cm.sup.3]), the refractive index n, and the octanol/water partition coefficient log P.
The ChemSketch program was used to calculate the following parameters: molar volume (MV (cm3)), molar refractivity (MR (cm3)), parachor
(Pc (cm3)), density (g/cm3), refractive index, tension superficial (Dyne/Cm), and polarizability (cm3) [30, 31].
Swanson parameter and capillary parachor
, two parameters derived from MICP, have a positive correlation to permeability value in both coarse and tight sandstone [67, 69].
Molecular Formula: [C.sub.10][H.sub.19][O.sub.6]P[S.sub.2] Formula Weight: 330.3580 Composition: C(36.36%) H(5.80%) O(29.06%) P(9.38%) S(19.41%) Molar Refractivity: 77.50 [+ or -] 0.3 [cm.sup.3] Molar Volume: 259.6 [+ or -] 3.0 [cm.sup.3] Parachor
: 680.4 [+ or -] 4.0 [cm.sup.3] Index of Refraction: 1.508 [+ or -] 0.02 Surface Tension: 47.1 [+ or -] 3.0 dyne/cm Density: 1.272 [+ or -] 0.06 g/[cm.sup.3] Polarizability: 30.72 [+ or -] 0.5 10-24 [cm.sup.3] Monoisotopic Mass: 330.0360 Da Nominal Mass: 330 Da Average Mass: 330.358 Da M+: 330.0355 Da M-: 330.0366 Da IUPAC Name diethyl 2-[(dimethoxyphosphorothioyl) sulfanyl]butanedioate SMILE CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC Table 3: HPLC Chromatograms and experimental parameters.
Eleven attributes have been generated for the description of selected coumarin deriveatives that included eight quantum chemical descriptors; molar refractivity ([cm.sup.3]), molar volume ([cm.sup.3]), parachor
([cm.sup.3]), index of refraction, surface tension (dyne/cm), density (g/cm), polarizability (10-24[cm.sup.3]), molecular mass (Da) and three regular calculated descriptors (% carbon, % hydrogen, % oxygen).
The surface tension for the poly(amic acid)/THF solution can be calculated from the Parachor
This study also provides a new method to estimate the dynamic interfacial tension and miscibility by incorporating counter-directional diffusivities into the traditional Parachor
Next Friday sees him take on Celine Parachor
, French world women's conker champion, in a best of three strings match - Ms Parachor
will be in the country for the world championships in Northants two days later.
Briggs GG (1981) Theoretical and experimental relationships between soil adsorption, octanol-water partition coefficients, water solubilities, bioconcentration factors, and the parachor
. Journal of Agricultural and Food Chemistry 29, 1050-1059.
For example, there are now PC programs available to compute molar refractivity, molar volume, parachor
, index of refraction, surface tension, density, dielectric constant, polarizability, dipole moment, acid constant, octanol/water partition coefficient, and other physicochemical properties directly from the SMILES string or molecular structure graph.
ChemSketch program was used to calculate the following parameters: molar volume (MV ([cm.sup.3])), molar refractivity (MR ([cm.sup.3])), parachor
(Pc ([cm.sup.3])), density (g/[cm.sup.3]), refractive index, surface tension (dyne/cm), and polarizability ([cm.sup.3]) [27, 28].
The surface tension, and its dispersive and polar contributions, can either be determined experimentally (by contact angle measurements with model liquids) or calculated from group contributions to the parachor