ChemDraw User's Manual - CambridgeSoft

The following basic values are displayed.PropertyDescriptionAdministratorPropertyBoiling PointMelting PointCriticalTemperatureDescriptionThe boiling point for thestructure. Reported in Kelvinat 1 atm.The melting point for thestructure. Reported in Kelvinat 1 atm.The temperature abovewhich the gas form of thestructure cannot be liquefied,no matter the appliedpressure (T c ). Reported inKelvin.Heat ofFormationtPSACLogPUltraCMRUltraThe heat of formation, ∆H f ,for the structure. Reported inkJ/mol at 1 atm and 298.15K.Calculation of polar surfacearea based on fragmentcontributions.The calculatedn-octanol/water partitioncoefficient (log P ow ).The calculated MolarRefractivityCritical PressureCritical VolumeGibbs EnergyHenry’s LawThe minimum pressure thatmust be applied to liquefy thestructure at the criticaltemperature (P c ). Reported inbars.The volume occupied at thecompound’s criticaltemperature and pressure(V c ). Reported in cm 3 /mol.The Gibbs free energy, ∆G,for the structure. Reported inkJ/mol at 1 atm and 298.15K.The inverse of the logarithmof Henry’s law constant[-log (H)] (no units).NOTE: The CLogP and CMR algorithms incorporated inChemDraw are licensed from BioByte Corp, and have beenextensively tested and peer-reviewed as providing highlyaccurate results. The values produced by these algorithms inChemDraw should be exactly the same as values produced bythe standalone CLogP and CMR applications fromBioByte.For further information about CLogP and CMR, pleaserefer to the BioByte web site at:http://www.biobyte.comand to the manuals for ClogP and CMR at:http://clogp.pomona.edu/medchem/chem/papers/14-clogp.htmlandhttp://clogp.pomona.edu/medchem/chem/papers/13-cmr.htmlTo paste the basic properties into your document:• Click Paste.142•Working With StructuresCambridgeSoftViewing Chemical Properties