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Excel Custom Functions
What are Dynochem Excel custom functions?

Dynochem Excel custom functions retrieve properties data from the materials system or perform calculations directly in worksheet cells and are available when Excel is open.  The following functions are available (those new in Dynochem 6 are in bold):

  • DC_GetProperty
  • DC_GetTDepProperty
  • DC_MixtureBinary
  • DC_MixtureTernary
  • DC_ActivityBinary
  • DC_ActivityTernary
  • DC_SourceBIPs
  • DC_GetH2Henry
  • DC_CalcMW
  • DC_CalcMIMass
  • DC_Format
  • DC_Visvaligam
  • DC_Regression
  • DC_Prediction
  • DC_ConvertUnit
  • DC_ConvertCurrency       

 

DC_GetProperty function

The DC_GetProperty function allows you to search for temperature independent properties (static properties) such as a solvent's critical temperature, triple point temperature or normal boiling point.

 

Syntax

• DC_ GetProperty(“material”, “property code”)

 

Argument name Description
Material (required) The material whose property that you want
Property (required) The property that you want

 

Example:

Finding the melting point for EtOH, EtOAc, DMF and DMSO.

       

 

 List of Property codes

Property code Property Property code Property
Antoines Antoines FLVL Lower Flammability Limit %
UNIFAC VLE Text showing UNIFAC VLE fragmentation FLTL Lower Flammability Limit Temperature
UNIFAC LLE Text showing UNIFAC LLE fragmentation FLVU Upper Flammability Limit %
UNIFAC Modified Text showing UNIFAC modified fragmentation FLTU Upper Flammability Limit Temperature
CAS CAS Registry Number AIT Auto Ignition Temperature
MW Molar mass HSUB Heat of Sublimation
MI_MASS Monoisotopic mass ACEN Acentric Factor
LINEAR_FORMULA Linear formula RG Radius of Gyration
FORMATTED_LINEAR_FORMULA Formatted linear formula SOLP Solubility Parameter
HILL_FORMULA Hill formula DM Diplole Moment
FORMATTER_HILL_FORMULA Formatted Hill formula VDWV van der Waals Reduced Volume
SMILES SMILES representation VDWA van der Waals Reduced Area
InChI IUPAC international chemical identifier RI Refracrtive Index
InChIKEY Hashed version of the full standard InChI PAR Parachor
FAMILY Solvent family DC Dielectric constant
RVALUE Relative Van der Waals volume, R Hilde Hildebrand solubility parameter
QVALUE Relative Van der Waals surface area, Q HAND Hansen dispersion forces
MP Melting Point at 1atm HANP Hansen polar forces
NBP Normal Boiling Point HANH Hansen hydrogen bonds
TPT Triple Point Temperature ICH_CLASS ICH Residual Solvent Class
TPP Triple Point Pressure SOLVENT_TYPE Solvent Type including ACS Class
TC Critical Temperature  ACS_SAFETY ACS Greenness Safety
PC Critical Pressure ACS_HEALTH ACS Greenness Health
VC Critical Volume ACS_ENV_AIR ACS Greenness Env (Air)
ZC Critical Compressibility Factor ACS_ENV_WATER ACS Greenness Env (Water)
LVOL Liquid Molar Volume at 298.15 K ACS_ENV_WASTE ACS Greenness Env (Waste)
HFOR Enthalpy of Formation for Ideal Gas GSK_CLASS GSK Guide 2009 Solvent Class
GFOR Gibbs Energy of Formation for Ideal Gas GSK_FLAMM GSK Guide 2009 Flammability & Explosion
ENT Absolute Entropy of Ideal Gas GSK_REACT GSK Guide 2009 Reactivity/Stability
HSTD Standard State Enthalpy of Formation GSK_HEALTH GSK Guide 2009 Health
GSTD Standard State Gibbs Energy of Formation GSK_WASTE GSK Guide 2009 Waste
SSTD Standard State Absolute Entropy GSK_ENV_IMP GSK Guide 2009 Environmental impact
HFUS Enthalpy of Fusion at Melting point GSK_LIFECYC GSK Guide 2009 Life Cycle Score
HCOM Net Standard Enthalpy of Combustion GSK_LEGAL_FLAG GSK Guide 2009 Legislation Flag
FP Flash Point GSK_EHS_FLAG GSK Guide 2009 EHS Red Flag

                               

For details about the GSK solvent selection guide, click on the following link   

For details about the ACS solvent selection guide, click on the following link

DC_GetTDepProperty function

The DC_GetTDepProperty allows you to search for temperature dependent properties for materials such as liquid density and liquid viscosity. In its simplest form it says:

The resulting output for a DC_GetTDepProperty is the numerical value for that solvent property at that temperature.

 

Syntax

• DC_GetTDepProperty(“material”, “property code”, temperature

 

Argument name Description
Material (required) The material whose property you want
Property (required) The material that you want
Temperature (required) The temperature for the property

               

Example

Find the liquid density of EtOH at 25 C up to 50 C, in increments of 5 C.

 

 

List of Property codes 

                
Solvent Property Code Solvent Property Units
LDN Liquid Density kg/m3
LCP Liquid Specific Heat Capacity kJ/kg.K
LVS Liquid Viscosity mPa.s
LTC Liquid Thermal Conductivity W/m.K
LVP Vapor Pressure of the Liquid bar
HVP Heat of Vaporization kJ/mol
SDN Solid Density kg/m3
SCP Solid Specific Heat Capacity kJ/kg.K
STC Solid Thermal Conductivity W/m.K
VTC Vapor Thermal Conductivity W/m.K
SVP Vapor Pressure of Solid bar
ICP Ideal Gas Specific Heat Capacity kJ/kg.K
SVR Second Virial Coefficient m3/kmol
VVS Vapor Viscosity mPa.s
SUT Surface Tension N/m
               
DC_MixtureBinary function

The DC_MixtureBinary function allows you to search for temperature dependent properties for binary solvent mixtures such as the liquid density or heat capacity.

Syntax

• DC_MixtureBinary("Property Code", "Temperature" , "Solvent1" , "wt% 1" , "Solvent2" , "wt% 2")

 

Argument Description
Property Code The property you want
Temperature Real value. This is the temperature in degree Celsius
Solvent 1 Solvent name (e.g. MeOH, EtOAc, Water)
wt% 1 Real value. This is the weight % of the first solvent
Solvent 2 Solvent name
wt% 2 Real value. This is the weight % of the second solvent
DC_MixtureTernary function

The DC_MixtureTernary function allows you to search for temperature dependent properties for ternary solvent mixtures such as the liquid density or heat capacity.

Syntax

• DC_MixtureTernary("Property Code", "Temperature" , "Solvent1" , "wt% 1" , "Solvent2" , "wt% 2" , "Solvent3" , "wt% 3")

 

Argument Description
Property Code The property you want
Temperature Real value. This is the temperature in degrees Celsius
Solvent 1 Solvent name (e.g. MeOH, EtOAc, Water)
wt% 1 Real value. This is the weight % of the first solvent
Solvent 2 Solvent name
wt% 2 Real value. This is the weight % of the second solvent
Solvent 3 Solvent name
wt% 3 Real value. This is the weight % of the third solvent

 

DC_ActivityBinary

The DC_ActivityBinary function calculates the activity coefficients for binary solvent mixtures.

Syntax

• DC_ActivityBinary("Method", "Temperature" , "Solvent1" , "Mole Fraction 1" , "Solvent2" , "Mole Fraction 2")

 

Argument Description
Method Method (NRTL, UNIQUAC, UNIFAC VLE, UNIFAC LLE, UNIFAC modified)
Temperature Real value. This is the temperature in degree Celsuis
Solvent 1 Solvent name (e.g. Meoh, EtOAc, Water)
Mole Fraction 1 Real value. This is the mole fraction of the first solvent
Solvent 2 Solvent name
Mole Fraction 2 Real value. This is the mole fraction of the second solvent
DC_ActivityTernary

The DC_ActivityTernary function calculates the activity coeffiicent for ternary solvent mixtures.

Syntax

• DC_ActivityTernary("Method", "Temperature" , "Solvent1" , "Mole Fraction 1" , "Solvent2" , "Mole Fraction 2", "Solvent3" , "Mole Fraction 3")

 

Argument Description
Method Method (NRTL, UNIQUAC, UNIFAC VLE, UNIFAC LLE, UNIFAC modified)
Temperature Real value. This is the temperature in degrees Celsius
Solvent 1 Solvent name (e.g. MeOH, EtOAc, Water)
Mole Fraction 1 Real value. This is the mole fraction of the first solvent
Solvent 2 Solvent name (e.g. MeOH, EtOAc, Water)
Mole Fraction 2 Real value. This is the mole fraction of the second solvent
Solvent 3 Solvent name (e.g. MeOH, EtOAc, Water)
Mole fraction 3 Real value. This is the mole fraction of the third solvent
DC_SourceBIPs

 The DC_SourceBIPS allows you to check the source of the binary interaction parameters (BIPs). 

 

Syntax

• DC_SourceBIPs("solvent one", "solvent two", "method")

Argument name Description
Solvent one (required) Name of the first solvent
Solvent two (required) Name of the second solvent
Method (required) NRTL/UNIQUAC

 

Outputs

 

Example:

Do the following solvents pairs have BIPs in the database: (i) EtOH,

 

DC_GetH2Henry

The DC_GetH2Henry allows you to search for the Henry constant in (mol/m3)/(mol/m3). In its simplest form, it says:

• DC_GetH2Henry("solvent name", temperature)

The resulting output for a DC_GetH2Henry is the numerical value for that solvent property at that particular temperature.

 

Syntax

• DC_GetH2Henry(“solvent”, temperature)

       
Argument name Description
Solvent (required) The solvent whose property you want
Temperature (required) The temperature for the property

 

Example:

Find the Henry constant for MeOH at 30 degrees.

 

                               
DC_CalcMW

The DC_CalcMW allows you to calculate the molecular weight for a compound from a valid chemical formula. In its simplest form it says

 

Syntax

• DC_CalcMW("chemical formula")

 

Example:

Calculate the molar mass for the following compounds:

i. CH4

ii. Cl2C:

iii. Na[+]

iv. C2O4[2-]

 

 

DC_CalcMIMass

The DC_CalcMIMass allows you to calculate the monoisotopic mass for a compound from a valid chemical formula. In its simplest form it says

• DC_CalcMIMass(input the chemical formula)

 

Syntax

• DC_CalcMIMass("chemical formula")

 

Example:

Calculate the monoisotopic mass for the following compounds:

i. CH4

ii. Cl2C:

iii. Na[+]

iv. C2O4[2-]

DC_Format

The DC_Format allows you to format the chemical formula where all the appropriate numbers are subscripted. For example, if you choose to carry out a DC_format on C4H10O2 you would get C4H10O2.

 

Syntax

• DC_Format(“chemical formula”)

 

For example:

The following examples show that various compounds can be formatted. For examples, if charged compounds are formatted, the charge is placed inside square bracket 

 

 

DC_Visvaligam()

Reduce your dataset using the Visvaigam-Whyatt algorithm

Syntax

• DC_Visvaligam("Series", "Points per Series" , "Method")

 

Argument Description
Series Select a range of values here
Points per Series Select a number. If this number is an integer, it will reduce the series to that number. If it a a real number
Method Options: Lead or Individual
DC_Regression()

Fits the parameters of a proposed model with predictors to response data using OLS or LASSO method

Syntax

• DC_Regression(Method, Factors, Responses, Features)

 

Argument Description
Method Options: OLS or LASSO. Alternatively you can type in "LASSO:MaxIt=1000; Nfold=4; Nlam=25"
Factors These are the independent/explanatory variables
Responses This is the response/dependent variable in your regression model
Features This is a list containing the slope coefficient, the predictors (x1, x2,...), transformations (e.g. log(x1), exp(x2)), polynomials (x2, x3), or interaction terms (x1.x2)

 

Output

b0

This is the intercept coefficient

b1, b2,…

These are the slope coefficients

RMSE

Root mean square error. This is an estimate of the standard deviation of the error which is the average amount that the response deviates from the true regression line.

R2

This is the coefficient of determination and is the proportion of variation explained by the model.

Adjusted R2

The is the R2 value adjusted for the number of predictors in the model

Model DoF

This is model degrees of freedom

Error DoF

This is the error degrees of freedom

F-statistic

This is the value of the F-statistic. When this is larger than the critical F-value, the model is statistically significant

Prob>F

This is the p-value for the F-test. When this value is less than the chosen significance level, then the model is statistically significant.

SE

This is the standard error for the slope and intercept coefficients

t-statistic

The test-statistic is used to determine whether the intercept or slope coefficients are significant.

Prob>|t| param b0

This is the p-value. When this value is less than the significance level (α), then the parameters are statistically significant

DC_Prediction

The DC_Prediction function inputs explanatory values (your x values such as temperature, component amounts) into a regression model and returns the predicted values.

Syntax

• DC_Prediction(Factors, Model Definition, Features)

 

Argument Description
Factors This is a range that contains your explanatory/independent variables. Select a range such as A2:C10
Model definition These are the values of the intercept and slope coefficients
Features This is a list containing the intercept coefficient and explanatory variables all separated by a semi-colon, e.g. y = b0; x1; x2
DC_ConvertUnit

The DC_ConvertUnit function allows you to inter convert between different units, for example it can convert grams to pounds or centimeters to inches.

 

 Syntax

• DC_ConvertUnit(number, "units in quotes", "units in quotes")

 

Examples:

       

Convert 30 cm into inches

 

 

Convert 12 kg into pounds

 

 

Convert 1 day into seconds

 

 

Convert 80 degrees Fahrenheit into degrees Celsius

 

 

Convert 998 kg/m3 into g/cm3

 

DC_ConvertCurrency

Return the value for an amount converted from one currency to another.

Syntax

• DC_ConvertCurrency(Amount, From Currency, To Currency)

Convert 100 USD to EUR

1. First click on DC Functions in the Dynochem ribbon

2. Selct DC_Convert Currency from the list of DC functions available

3. Type in 100 in the Amount field, USD and then EUR as shown in the screenshot.

4. Click on cell A1, and press Insert.

 

 

 

 


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