You might want to check a list of organic synthesis software such as the one on wikipedia:

http://en.wikipedia.org/wiki/List_of_computer-assisted_organic_synthesis_software

Or related questions in a widely spread forum such as stackexchange:

http://chemistry.stackexchange.com/questions/7765/program-that-simulates-basic-reactions-in-organic-chemistry

Some software they mention are:

http://www2.chemie.uni-erlangen.de/software/wodca/index.html

http://osiris.corg.umontreal.ca/chiron.shtml

http://cheminf.cmbi.ru.nl/cheminf/lhasa/

It depends what Operating systme you are running. If, like any good scientist, you are running a linux based system then a good startign point is here: http://www.linux4chemistry.info/

Also these packages for other chemistry related tasks:

GChemPaint - A 2D chemical structures editor.

ghemical - A molecular modeling and computational chemistry package that provides molecular mechanics, semi-empirical (via MOPAC7), and ab initio (via MPQC) calculations.

gdis - A molecular display program that supports OpenGL and POVRay rendering.

OpenBabel - A chemical file format conversion program.

Chemtool - 2D molecule drawing programs similar to ChemDraw.

xdrawchem - 2D molecule drawing programs similar to ChemDraw.

chemicalInventory - A free chemical inventory database using JChem for structure searching.

mpqc - The Massively Parallel Quantum Chemistry Program. Ab initio quantum chemical computational package.

GROMACS - A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.

ChemDoodle - A chemical structure environment. More than just another program for drawing molecules (although it does that easily), it's a brand new application for interacting with chemical data and creating chemical art.

I assume that you are interested in simulating the reaction kinetics, i.e. solving the corresponding system(s) of differential equations numerically, so you may want to check out MatLab, which provides a rather user-friendly environment to do so.

MATLAB will be a good software if you are considering simulating reaction kinetics

I think it depends what you are trying to model. Could you be more specific.

More specialized software than MATLAB to model reaction kinetics and other chemical reactions and processes is ASPEN PLUS and ASPEN HYSYS. Its user friendly and easy to learn.

You may wish to consider applying ChemCAD and/or Superpro. It is also user-friendly.

you can use aspen plus. there is lot of condition which you can control . you can even specify new component according o your needs . try that 

I could recommend you MATLAB which is an excellent tool for kinetic modelling.

Thank you for all of these helpful hints.  We have HYSYS /ASPEN and I have used others like CHEMKIN but both are restricted to each seat and are costly to add more seats.  We are a small company.  I used to be with KBR who only had one FLUENT seat in our advanced Chemical Engineering Department.  I needed a specific program for Petroleum Chemistry as regards heterogeneous catalytic reactions for catalytic cracking, hydrotreating and thermal cracking equilibria.  I have been using Linux for many years but find the freeware there is not very well supported with things like the JANAF Tables of YAWS data.  Of course those things are pretty hard to duplicate and are also very expensive.  I use NIST for a lot of my work but the data and the equilibrium solutions, especially non-equilibrium solutions for petroleum chemistry are somewhat elusive.  I wanted to be able to connect the equilibrium machine to a CFD.  FLUENT and ANSYS are good resource people on a "job by" job basis but the software is a $100k per year overhead figure.  A lot of my work is R&D in the improvement of equipment and process operations in oil refining and gasification.

I recommend Cantera (http://cantera.org) for chemical kinetics studies. It's free and very similar to Chemkin. Cantera can also import Chemkin-format chemical mechanisms.

Thank You!

MATLAB software is hepful in modelling chemical reactions but reaction kinetics should be known.

MATLAB software is hepful in modelling chemical reactions but reaction kinetics should be known.

My own software used to calculate chemical reaction kinetics is mainly Gaussian MS

Maybe you can check Cain

http://www.crct.polymtl.ca/factweb.php

The beginning is stoichiometry, then thermodynamics if there are reversible reactions or you will take into account thermal effects. And further, the balance equations related to the chosen system (batch, semibatch or flow). You can also assume that the reactions run in some area with volume V. But it's the same as the batch system. At that step you will need kinetic equation/s. And finally the software, because only then you will know what you are doing. Regards,

I can recommend ASTRA. This program allow also make thermodynamic calculations. But the interface of this program is not friendly

There are a lot of computing programs combined with graphics. But most of them are so-called black boxes. As you need to do a control printout to find an error, because the result is pointless, then there is a problem. Regards,

Hi, I recommend Chemkin, Ansys. Even if it is not free, there is an affordable version for basic simulations. Regards, Virginia

http://www.reactiondesign.com/products/chemkin/

is there any software to simulate the combustion reaction? i need to enter the input gases and give the accurate output products.

Sheikh Abdul Rezan i need to simulate a combustion chamber which gives some gasses like CH4 after combustion, sends out the products. here, it is important to consider chamber geometry and pressure and other properties.

actually, i need to gives some pollutant gases like NOx and recover it with re-combust or reheat it.

Dear Gina Castillo There are a number of software that suitable for your work, such as ASPEN, COMSOL Multiphysics, HYSYS,..

i recommend COMSOL Metaphysics

I'd personally say ChemKin but Cantera is just as stable

I recommend cantera

IS THERE ANY SIMULATION TO ANALYSIS STATEMENT OF HNMR AND 13CNMR FOR NEW COMPOUNDS

Compunetics is a great kinetic fitting and simulation software that was built for the general chemist - very intuitive software, no coding required and kinetic expertise isn't necessary to fit or simulate. There's video tutorials on youtube too. www.twitter.com/compunetics

You don't need software to model chemical reactions. Chemical reactions have been modeled without computers for a very long time.

@tim b

I.have been modeling reactions for over 40 years. Spreadsheets work at least as well as packaged models. I have also developed quite a few commercial models during my time at KBC. Most problems that simulation software is used for can be easily solved with a spreadsheet. Let me know what you are trying to model.

@tim This is actually a dead thread that started and was probably resolved over 5 years ago.

Yes, there is

I know some, but I prefer Gaseq cause of its simplicity , however, it does not work properly in Win 10. I think one should use Win 7 to work suitably. If there are any solutions to make Gaseq compatible with Win 10 please let us know.

I do not know some free software. Some software of quantum mechanics such as Gaussian, Hyperchem, Material Studio, Gamess, and so on could support you to solve well it.

Much data analysis, process modelling, and simulation work can be done with the widely-used Microsoft’s Excel.

Application example ― Simulations carried in Excel 5.0 with Visual Basic for Applications (VBA) macros ― The recursive least squares algorithm (RLS) allows for (real-time) dynamical application of least squares regression to time series. Years ago, while investigating adaptive control and energetic optimization of aerobic fermenters, I have applied the RLS algorithm with forgetting factor (RLS-FF) to estimate the parameters from the KLa correlation, used to predict the O2 gas-liquid mass-transfer, while giving increased weight to most recent data. Estimates were improved by imposing sinusoidal disturbance to air flow and agitation speed (manipulated variables). The proposed (adaptive) control algorithm compared favourably with PID. This investigation was reported at (MSc Thesis):

Thesis Controlo do Oxigénio Dissolvido em Fermentadores para Minimi...