Combining a new method for calculating flavor, taste, and odor thresholds with a molecular modeling program and a chemical database program, FLAVOR, FRAGRANCE & ODOR SIMULATOR is a powerful new tool for chemists and engineers in the flavors and fragrance industry. With this program you can do all this:

· Calculate flavor and odor thresholds from structure
· Calculate ppm flavor in vapor by distance and time
· Calculate and graph vapor pressure from structure as a function of time
· Quantify asymmetric centers of stereoisomers of flavors and fragrances using inertial ellipse models
· Calculate solubility parameters, thermodynamic properties, dipole moment and more from structure.
· Draw in 3-D structures with the mouse (very easy)
· Optimize the structures geometrically with the MM2 minimizer with one mouse operation
· View and rotate the structures as wire frame, dot surfaces, shaded spheres etc.
· Automatically generate databases with structures and calculated properties
· View and edit the databases made by the program, including chemical structures

For a complete description of the new methods for calculating the flavor and odor properties go on-line to http://www.norgwyn.com/Flavor_Simulator/sld001.htm. This model was conceived by a research engineer with over 20 years experience in this industry.

The program comes with a database of industrial solvents, gasses and surfactants.

Examples of program output for acetaldehyde:


Results (ppm) for taste and odor thresholds for acetaldehyde
Taste threshold: 8.902713
Odor threshold: 1.992585

Inputs from the user:
ppm flavor in beverage: 1
Brix (% solids) in beverage: 10
Density of beverage: 1.053
Results from these inputs:
Mole fraction in liquid: 4.291155E-07
Mole fraction in vapor: 1.061494E-03

Values used in determining odor and fragrance thresholds for acetaldehyde
Temperature (degrees C): 37
Pressure (atm): 1
Boiling Point (degrees C): 20.87
Density (g/mole): 0.7844571
Rotational/Translational Factor (cm sec^2) = 20.9618
Critical Temperature (C) = 466.42
Critical Pressure (bar) = 54.75101
Critical Volume (cm^3/mole) = 168
Moment of inertia - component 1 (g cm^2/mole) = 9.427721
Moment of inertia - component 2 (g cm^2/mole) = 48.56871
Moment of inertia - component 3 (g cm^2/mole) = 54.77507
Radius of gyration (angstroms) = 1.599967
Vapor pressure (atm) = 1.789844
Critical compressibility (no units) = 0.2403333
Acentric factor (no units) = 0.2588048
Second virial coefficient (cm^3/mole) = -656.1987
Diffusion coefficient (cm^2/sec) = .1176459
G factor for taste (cm/sec^2) = 673178.7
G factor for odor (cm/sec^2) = 150669.3

Program and model by Norgwyn Montgomery Software Inc. and Richard Turk

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