User 5208065412

23-12-2011 11:44:57

Hello,

I would like to know, is there any way to estimate the site-specific of solvent-accessible area of each atom in a small molecule??

Thanks and regards,

-Nilesh

User 5208065412

23-12-2011 11:44:57

Hello,

I would like to know, is there any way to estimate the site-specific of solvent-accessible area of each atom in a small molecule??

Thanks and regards,

-Nilesh

ChemAxon e08c317633

02-01-2012 16:37:19

Molecular Surface Area Plugin can calculate the surface area increments, see http://www.chemaxon.com/marvin/help/calculations/geometrygroup.html#MSA

Zsolt

User 5208065412

03-01-2012 09:57:21

It was useful..

User 7baa488aa2

26-04-2012 13:05:37

Zsolt wrote: |

Molecular Surface Area Plugin can calculate the surface area increments, see http://www.chemaxon.com/marvin/help/calculations/geometrygroup.html#MSA |

Sir, I want to find the molecular surface area of refrigerant** R-134a**.... I dont know radius of molecule... Please help me for calculating this. Should I be able to find **BET surface area** with the value obtained from molecular surface area...

Looking forward your response..... Thank U

User 851ac690a0

02-05-2012 12:13:57

Hi,

I taken the physical properties of the "R-134a" from this site : http://www.engineeringtoolbox.com/refrigerants-d_902.html

The chemical name of the "R-134a" is : Tetrafluoroethane,

The molecular surface area of tetrafluoroethane calculated with Marvin given on the attached fig. 1.

The calculated Van der Waals surface area is 107.9 [Ångström]^{2}

The BET equation can be used for calculating surface area of solid materials. The value the BET's surface area is macroscopic type ,therefore, it depends on the morphology of the solid material.For example the "active carbon" and the "mineral carbon" will have different BET's surface area.

I think there is no relation beetwen our Marvin's type surface area and the BET's type surface area.

Jozsi

User 7baa488aa2

02-05-2012 15:47:02

Jozsi wrote: |

Hi,
I taken the physical properties of the "R-134a" from this site : http://www.engineeringtoolbox.com/refrigerants-d_902.html The chemical name of the "R-134a" is : Tetrafluoroethane, The molecular surface area of tetrafluoroethane calculated with Marvin given on the attached fig. 1. The calculated Van der Waals surface area is 107.9 [Ångström]
The BET equation can be used for calculating surface area of solid materials. The value the BET's surface area is macroscopic type ,therefore, it depends on the morphology of the solid material.For example the "active carbon" and the "mineral carbon" will have different BET's surface area. I think there is no relation beetwen our Marvin's type surface area and the BET's type surface area.
Jozsi |

I know that BET surface area is to find SA of porous substances.. But in that eqn the cross sectional area of the adsorbate(R-134a) molecule is required. Is their any relation between molecular and cross sectional areas.....Do you have any idea abt this ... Please help..... Waiting for ur reply...

User 851ac690a0

02-05-2012 16:27:21

Hi,

The crosssectional area of a molecule can be approximated with the "projection area".

The calculated minimal/maximal projection area values are given on the attached figure.

The crossectional area of tetrafluorethane in this range : (18.27 - 25.34) [Ångström]^{2}

Jozsi

User 7baa488aa2

03-05-2012 04:40:37

Jozsi wrote: |

Hi,
The crosssectional area of a molecule can be approximated with the "projection area". The calculated minimal/maximal projection area values are given on the attached figure. The crossectional area of tetrafluorethane in this range : (18.27 - 25.34) [Ångström]
Jozsi |

Thank U very much Sir....

User 7baa488aa2

03-05-2012 11:37:20

anastzns wrote: |
||

Thank U very much Sir.... |

But I have a question: Is there any reports which supports projection area could be used in place of molecule cross sectional area or is it just an assumption...? Thank U

User 851ac690a0

03-05-2012 15:17:59

Hi,

It is just an assumption.

I'm going to verify projection area with crosssection areas taken from literature. I go back to you asap.

Jozsi

User 851ac690a0

07-05-2012 15:08:43

Hi,

I created a linear regression equation for calculating of the BET's cross sectional area from Marvin's projection area.

Certain experimental data of cross sectional area are given in this reference: http://www.sciencedirect.com/science/article/pii/0095852249900434.

Regression equation attached on Fig.1.

The cross sectional area of tetrafluoroethane is 34.37 [Ångström]^{2} according to this regresion equation.

Jozsi

User 7baa488aa2

09-05-2012 04:20:27

Jozsi wrote: |

Hi,
I created a linear regression equation for calculating of the BET's cross sectional area from Marvin's projection area. Certain experimental data of cross sectional area are given in this reference: http://www.sciencedirect.com/science/article/pii/0095852249900434. Regression equation attached on Fig.1. The cross sectional area of tetrafluoroethane is 34.37 [Ångström]
Jozsi |

Thank U JOZSI sir...

User 7baa488aa2

12-05-2012 16:33:43

Jozsi wrote: |

Hi,
I created a linear regression equation for calculating of the BET's cross sectional area from Marvin's projection area. Certain experimental data of cross sectional area are given in this reference: http://www.sciencedirect.com/science/article/pii/0095852249900434. Regression equation attached on Fig.1. The cross sectional area of tetrafluoroethane is 34.37 [Ångström]
Jozsi |

Sir,

How you made that regression I mean the different values of prohectional area and BET CS area..... Will U let me know how the projection area is obtained from the software..? I have downloaded but dont know how to use...

Looking forward to hear from U... Thank u in advance.....

ChemAxon afdac7b783

14-05-2012 12:19:52

The "Maximal projection area" values of the molecules were calculated by the Geometry plugin of MarvinSketch.

- After you have downloaded and installed MarvinBeans (https://www.chemaxon.com/download/marvin/for-end-users/), run MarvinSketch application.
- Draw the molecule of which you would like to calculate the "Maximal projection area" value.
- Go to Menu: Calculations > Geometry > Geometry.
- Check option "Maximal projection area (A
^{2})" and click "OK" - The result will appear in a different window.

Best Regards,

Viktoria

User 7baa488aa2

14-05-2012 12:36:10

vpalfi wrote: |

The "Maximal projection area" values of the molecules were calculated by the Geometry plugin of MarvinSketch. - After you have downloaded and installed MarvinBeans (https://www.chemaxon.com/download/marvin/for-end-users/), run MarvinSketch application.
- Draw the molecule of which you would like to calculate the "Maximal projection area" value.
- Go to Menu: Calculations > Geometry > Geometry.
- Check option "Maximal projection area (A
^{2})" and click "OK" - The result will appear in a different window.
Best Regards, Viktoria |

Hi,

Thank U for your willingness to help me. Since I am a beginner I dont even know how to draw tetrafluoroethane. I tried doing it but not succeeded. I dont know how to add fluorine atom to CH3-CH3 so as to get CF3-CH2F or 1,1,1,2- tetrafluoroethane.... Please reply me.. I m looking forward your answer.. thank U...

Anas

ChemAxon afdac7b783

14-05-2012 13:26:51

If you have succeeded in drawing an ethane, then it's just a small step to draw tetrafluoroethane.

You can find a video about drawing instructions here: https://www.chemaxon.com/library/atom-drawing-and-changing/

BR,

Viktoria

User 7baa488aa2

20-05-2012 12:13:11

anastzns wrote: |
||

Sir, How you made that regression I mean the different values of prohectional area and BET CS area..... Will U let me know how the projection area is obtained from the software..? I have downloaded but dont know how to use... Looking forward to hear from U... Thank u in advance..... |

sir,

Please help me to get the different values of BET and projection CS area used in the regression analysis. Please reply with the answer which you used for the regression analysis. I need it so badly.... Thank U in advance....

User 7baa488aa2

20-05-2012 12:44:57

vpalfi wrote: |

If you have succeeded in drawing an ethane, then it's just a small step to draw tetrafluoroethane. You can find a video about drawing instructions here: https://www.chemaxon.com/library/atom-drawing-and-changing/ BR, Viktoria |

Hi,

I ethane but dont know how to draw CF3-CH2F. I dont know how to add fluorine atom to CH3-CH3 so as to get CF3-CH2F or 1,1,1,2- tetrafluoroethane....When I am about to add F atom to CH3, it completely replaces the latter. So a I am getting a different structure CH3-F like this. Please help me, I need it so badly

Please reply me.. I m looking forward your answer.. thank U...

Anas

ChemAxon afdac7b783

23-05-2012 07:42:55

Dear Anas,

You can find the description: "How to draw structures" in MarvinSketch at:

http://www.chemaxon.com/marvin/help/sketch/sketch-basic.html#howto-draw

The short video, sent earlier, also demonstrates structure drawing and the usage of the periodic table tool in MarvinSketch.

https://www.chemaxon.com/library/atom-drawing-and-changing/

BR,

Viktoria