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 further details about the ACS solvent selection guide, visit the following ACS link. The guide assigns a score from 1 to 10 for each solvent under the respective categories, with a score of 10 being of most concern and a score of 1 suggesting few issues. For the ACS scores, 1=good and 10=bad.
For further details about the GSK solvent selection guide, visit the following link. Each solvent is scored from 1 (red) to 10 (green) to give a relative ranking for every solvent in the guide in each category, where the score is based on data or a physical observable property. Supplementary information is available here. In the GSK scores, 1=bad and 10=good.
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:
 DC_GetTDepProperty("material name", "property code", temperature at which you want this property)
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/m^{3} 
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/m^{3} 
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 
m^{3}/kmol 
VVS 
Vapor Viscosity 
mPa.s 
SUT 
Surface Tension 
N/m 
DC_MixtureBinary function
The DC_MixtureBinary function allows you to calculate temperaturedependent properties for binary solvent mixtures such as the liquid density or heat capacity. Thermodynamic ideality is assumed when calculating these properties and components are assumed to be miscible.
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. Thermodynamic ideality is assumed when calculating these properties and components are assumed to be miscible.
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. Activity coefficients may be used to calculate behaviour in nonideal systems.
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. Activity coefficients may be used to calculate behaviour in nonideal systems.
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 function allows you to check the source of the binary interaction parameters (BIPs) used the the builtin Materials system when estimating activity coefficients.
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
 Regressed to data (DDB)
 Regressed to Mod UNIFAC
 Cannot find BIPs
Example:
To determine whether the following solvent pairs have BIPs in the database:
DC_GetH2Henry
The DC_GetH2Henry allows you to search for the Henry constant for Hydrogen in (mol/m3)/(mol/m3). The resulting output for a DC_GetH2Henry is the numerical value for that solvent property at that particular temperature.
The following references are used as sources to provide results from this function:
1 J. M. SHAW, A Correlation for Hydrogen Solubility in Alicyclic and Aromatic Solvents, THE CANADIAN JOURNAL OF CHEMICAL ENGINEERING. VOLUME 65. APRIL 1987.
2 "ThiKimHoang Trinh, JeanCharles de Hemptinne, Rafael Lugo, Nicolas Ferrando and JeanPhilippe Passarello, Hydrogen Solubility in Hydrocarbon and Oxygenated Organic Compounds, J. Chem. Eng. Data 2016, 61, 19−34"
3 "The properties of gases & liquids” by Reid, Prausnitz and Poling (Fourth Edition, page332, section 811).
4 U. J. JÁUREGUIHAZA, E. J. PARDILLOFONTDEVILA, A. M. WILHELM and H. DELMAS, SOLUBILITY OF HYDROGEN AND CARBON MONOXIDE IN WATER AND SOME ORGANIC SOLVENTS, Latin American Applied Research 34:7174 (2004).
5 Young, C. L. "Hydrogen and Deuterium" Solubliity Data Series Volume 5/6 Pergamon Press 1981
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 Hydrohen in MeOH at 30 degrees.
DC_CalcMW
The DC_CalcMW allows you to calculate the molecular weight for a compound from a valid chemical formula.
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.
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 function allows you to format the chemical formula where all the appropriate numbers are subscripted.
Syntax
• DC_Format(“chemical formula”)
For example:
The following examples show how various compounds can be formatted. For examples, if charged compounds are formatted, the charge is placed inside square bracket
DC_Visvalingam()
This function allows you to reduce your dataset using the VisvalingamWhyatt algorithm.
Syntax
• DC_Visvalingam("Series", "Points per Series" , "Method")
Argument 
Description 
Series 
Select a range of values to reduce 
Points per Series 
Enter a number. The data series will be reduced to this number of points. 
Method 
Options: Lead or Individual. Lead will determine the retained points using a single series; Individual will choose retained points separately for each series. 
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 intercept coefficient, the predictors (x1, x2,...), transformations (e.g. log(x1), exp(x2)), polynomials (x2, x3), and/or interaction terms (x1.x2) 
Output
b0 
This is the fitted intercept coefficient

b1, b2,…

These are the fitted 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.

R^{2}

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

Adjusted R^{2}

The is the R^{2} 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 
Fstatistic

This is the value of the Fstatistic. When this is larger than the critical Fvalue, the model is statistically significant 
Prob>F

This is the pvalue for the Ftest. When this value is less than the chosen significance level, the model is statistically significant.

SE

This is the standard error for the slope and intercept coefficients

tstatistic

The teststatistic is used to determine whether the intercept or slope coefficients are statistically significant

Prob>t param b0

This is the pvalue. 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 
Model definition 
This is a range containing values of the intercept and slope coefficients 
Features 
This is a list containing the intercept coefficient and explanatory variables all separated by a semicolon, e.g. y = b0; x1; x2 
DC_ConvertUnit
The DC_ConvertUnit function allows you to convert values between different units, for example it can convert values in 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
This function returns the value for an amount converted from one currency to another, using realtime midmarket conversion rates.
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.