Definitions of properties with experimental or predicted values in REGISTRY

Property name
Bioconcentration
FactorBoiling Point

Density

Electrical
ConductanceElectrical
Conductivity
Electrical
ResistanceElectrical
Resistivity
Enthalpy ofVaporization
Flash point

Freely Rotatable
Bonds

Definition
Ratio of the concentrationof a substance in an
aquatic organism to theaverage concentration ofthe substance in thesurrounding water.
Temperature (DegreesCelsius) at which thevapor pressure of a liquid
is equal to the pressureof the atmosphere.
Mass per unit volume of asubstance expressed ingrams per cubic centimeteras the default units.
An indication of the easewith which electric
current flows through amaterial as defined by theratio of current carriedthrough the material tothe difference in thepotential applied.
Electric conductance perunit of area or volume.
An indication of how
strongly a material
opposes the flow ofelectric current as
defined by the ratio ofthe voltage applied to theelectric current thatflows through it.
Electric resistance perunit of area or volume.
Amount of energy (kJ/mol)needed to convert a liquid
to vapor at its boilingpoint.
Minimum temperature(Degrees Celsius) at whicha liquid or volatile solid
gives off sufficient vapor
to form an ignitablemixture with air.
Total number of single,
non-ring bonds about whichrotation causes a
significant physiochemicalchange in the relative
position of the atoms in amolecule.

Experimental
ValuesAvailable

Predicted
ValuesAvailable

Property nameGlass Transition
Temperature

Hydrogen
Acceptors

Hydrogen Donors

Intrinsic
Solubility(molar)
Intrinsic
Solubility (mass)

Koc - (Organic
Carbon Adsorption
Coefficient)

logP

logD

Definition
Approximate midpoint in
the temperature range overwhich an amorphousmaterial transitions froma hard, glassy, or brittle
condition to a flexible
fluid or elastomericcondition.
Sum of the number of
Nitrogen and Oxygen
atoms in the molecule(These atoms are capableof forming hydrogen bonds
with the Hydrogen atoms
attached to Nitrogen or
Oxygen atoms).
Total number of Hydrogenatoms attached to theNitrogen and/or Oxygen
atoms in the molecule(These Hydrogen atoms arecapable of forminghydrogen bonds withhydrogen acceptor atoms)
The solubility of theneutral form of a compound
expressed in moles ofsolute per liter ofsolution.
The solubility of theneutral form of a compound
expressed in grams ofsolute per liter ofsolution.
For a substance added to a
mixture of soil and water,
Koc is the ratio of theamount of the substanceadsorbed per unit weightof organic carbon in thesoil to the concentrationof the substance remaining
in the water at
equilibrium.
Logarithm of the partition
coefficient between
octanol and water for theneutral form of a compound
Logarithm of the partition
coefficient between
octanol and water at agiven pH for the mixtureof the neutral and ionicforms of a compound

Experimental
ValuesAvailable

Predicted
ValuesAvailable

Property name
Magnetic Moment

Mass Solubility

Median Lethal
Dose

Melting Point

Molecular Weight

Molar solubility

Molar Volume

Optical Rotatory
Power

Definition
Ratio of torque exerted on
an atom or molecule by amagnetic field to thefield strength.
The number of grams of acompound that dissolve inpure water at 25 oC to
produce a liter ofsaturated solution.
Statistical estimate ofthe dose for a given
substance that would cause
death in 50% of test
subjects. The organism androute of administrationare also included whenreported.
Temperature at which asubstance changes from thesolid to the liquid state.
A solvent listed with amelting point indicatesthe solvent from which thesubstance wasrecrystallized.
Sum of the atomic weightsof the atoms in amolecule calculated using
the 1997 IUPAC atomicweights
Number of moles of acompound that dissolve inpure water at 25 degrees C
to produce a liter ofsaturated solution
The volume per quantity ofa substance expressed in
cubic centimeters permole.
Degree of rotation to theleft (-) or right (+) of
the plane of polarizationof a beam of light upon
passing through a moleculecontaining one or more
asymmetric carbon atoms.

Experimental
ValuesAvailable

Predicted
ValuesAvailable

Property namepKa

Polar Surface
Area

Refractive Index

Tensile Strength

Vapor pressure

Definition
Negative logarithm of the
acid-base dissociation
constant(in the range of 0to 14) at 25 degrees C andzero ionic strength inaqueous solutions for themost acidic and/or mostbasic sites in a molecule.
The pKa for the most basic
site is the pKa of themolecule after the mostbasic site has beenprotonated.
The sum of the surface
areas of polar atoms(oxygens, nitrogens, andattached hydrogens) in amolecule expressed in
Angstroms squared.
Ratio of the sine of theangle of incidence to thesine of the angle ofrefraction for a light ray
passing through theinterface of two media.
Maximum longitudinal
stress a material
subjected to a stretchingload can withstand without
tearing.
Pressure exerted by avapor in equilibrium with
its liquid or solid format 25 C.

Experimental Spectra Types in REGISTRY
1

H-NMRC-NMR
19
F-NMR
31
P-NMR29Si-NMR
IR
Raman
Mass Spec
13

Experimental
ValuesAvailable

Predicted
ValuesAvailable