Chem3D 8.0 Manual - CambridgeSoft

mass of the molecule. In this case, the off-diagonalelements of the inertia tensor matrix are zero and thethree diagonal elements, I xx , I yy , and I zz correspondto the Moments of Inertia about the X, Y, and Z axesof the molecule.ChemProp ProServerCS ChemProp Pro server allows you to predict thefollowing physical and thermodynamic propertiesof molecules.NOTE: Fragmentation methods and literaturevalues are used for these calculations. Use the FullReport property to view references for the methods.PropertyDescriptionPropertyFull ReportHeat of Formation(kcals/mole)Henry’s LawConstant (unitless)DescriptionA detailed list ofinformation used forperforming thecalculations, includingadditional properties andliterature references used.Results for otherfragmentation methods areincluded.The heat of formation(∆H f ) for the structure at298.15 K and 1 atm.The inverse of thelogarithm of Henry’s lawconstant [-log(H)].Boiling Point(Kelvin)Critical Temperature(Kelvin)The boiling point for thestructure at 1 atm.The temperature (T c )above which the gas formof the structure cannot beliquefied, no matter theapplied pressure.Ideal Gas ThermalCapacity (J/[mole K])LogPThe constant pressure(1 atm) molar heatcapacity at 298.15 K for anideal gas compound.The logarithm of thepartition coefficient forn-octanol/water.Critical Pressure (bar) The minimum pressure(P c ) that must be applied toliquefy the structure at thecritical temperature.Critical Volume(cm 3 /mole)The volume occupied (V c )at the compound’s criticaltemperature and pressure.Melting Point(Kelvin)Molar Refractivity(cm 3 /mole)Standard Gibbs FreeEnergy (kJ/mole)The melting point for thestructure at 1 atm.The molar refractionindex.The Gibbs free energy(∆G) for the structure at298.15 K and 1 atm.Chem3D 8 Chapter 14: SAR Descriptors • 189ChemProp Pro Server