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Aceticacid

Aceticacid | C2H4O2 | MD Topology | NMR | X-Ray

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ATB3

Molecule Information

Molecule Type heteromolecule
Residue Name (RNME) _I0M
Formula C2H4O2
IUPAC InChI Key
QTBSBXVTEAMEQO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
IUPAC Name
acetic acid
Common Name Aceticacid
Canonical SMILES (Daylight)
CC(=O)O
Number of atoms 8
Net Charge 0
Forcefield multiple
Molecule ID 22
Tautomer Group ID 789
ChemSpider ID

171

ChEMBL ID

539

Visibility Public
Molecule Tags

ATB3.0 validation

Boulanger et al.

carboxylic acid

Dodda et al.

Gerber

Marenich et al.

Mobley et al.

Shivakumar et al.

Format

Gromos 54A7
GROMACSGROMOS11GROMOS96LAMMPS

Molecular Dynamics (MD) Files

Generating …

Generating …

NMR Parameters

CDCL3DMSOH2O/D2O

1H NMR Spectrum

Generating …

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

    QM Processing Stage

    Click table to toggle details.

    Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
    Calculation None Energy Minization Energy Minization Hessian
    Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
    Default Size Limit (Atoms) 2000 500 50 40
    Content of MD Topology
    Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
    Geometry  User Provided Optimized Optimized Optimized
    Non-Bonded Interactions Bonds Rule Based:

    Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

    Hessian Based:

    Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

    Angles
    Dihedrals

    Data

    Current Processing State Completed
    Total Processing Time 10 days, 14:26:47 (hh:mm:ss)

    Other conformers for this molecule (1-4 of 4)

    The highlighted row is the currently viewed molecule with the following conditions:
    Green: the current molecule has the lowest QM energy in the set.
    Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
    Red: the current molecule is above 2 kJ.mol-1 of the minimum energy.

    Compare All Topologies (4)

    RMSD Matrix (4)

    Molid 

    Formula 

    Iupac 

    Atoms 

    Charge 

    Curation 

    Δ Qm Optimized Energy
    (kJ.mol-1) >

    Compare 

    22

    C2H4O2 acetic acid 8 0 ATB 0.000

    Compare with

    704104

    C2H4O2 acetic acid 8 0 ATB 0.198

    Compare with

    370600

    C2H4O2 acetic acid 8 0 ATB 12.785

    Compare with

    305617

    C2H4O2 acetic acid 8 0 ATB 12.788

    Compare with

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    Similar compounds (1-8 of 8)

    Molid >

    Formula 

    Iupac 

    Atoms 

    Charge 

    Curation 

    1609

    C2H3O2 acetic acid 7 -1 ATB

    305617

    C2H4O2 acetic acid 8 0 ATB

    370600

    C2H4O2 acetic acid 8 0 ATB

    460457

    C2H3O2 acetic acid 7 -1 ATB

    460505

    C2H3O2 acetic acid 7 -1 ATB

    534734

    C2H3O2 acetic acid 7 -1 ATB

    581222

    C2H2O2 acetic acid 6 -2 ATB

    704104

    C2H4O2 acetic acid 8 0 ATB

    Previous Page

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    Conditions of Use

    The Automated Topology Builder (ATB) and Repository has been developed and is currently maintained with support from the University of Queensland (UQ), the Australian Research Council (ARC) and the Queensland Cyber Infrastructure Foundation (QCIF). Access to the ATB is provided free to academic users from publically funded teaching or research institutions. Access for academic use is conditional on: i) any molecule submitted to the ATB being made publically available and ii) the source of any material downloaded from the ATB being appropriately acknowledged in any publications or other forms in which research using this material is disseminated.

    Use of the ATB by other parties, or academic users wishing to restrict the access of others to specific molecules, is considered to be commercial in nature. Commercial access is available by licence or collaborative agreement. Parties interested in commercial licencing or other arrangements should contact Prof Alan E. Mark at the address provided at the bottom of the page.

    Access to this feature is currently restricted

    The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

    Experimental Solvation Free Energies (1-15 of 15)

    Solvent >

    Experimental Value
    (kJ.mol-1

    Experimental Uncertainty
    (kJ.mol-1

    Doi 

    water -27.99 2.51

    doi:10.1021/ct050097l

    water -28.05 None

    doi:10.1007/bf00646936

    pentanol -27.82 0.84

    http://comp.chem.umn.edu/mnsol/

    octanol -26.57 0.84

    http://comp.chem.umn.edu/mnsol/

    isobutanol -28.45 0.84

    http://comp.chem.umn.edu/mnsol/

    hexanol -27.24 0.84

    http://comp.chem.umn.edu/mnsol/

    hexane -11.84 0.84

    http://comp.chem.umn.edu/mnsol/

    hexadecane -10.00 0.84

    http://comp.chem.umn.edu/mnsol/

    heptanol -28.03 0.84

    http://comp.chem.umn.edu/mnsol/

    diethylether -26.19 0.84

    http://comp.chem.umn.edu/mnsol/

    cyclohexanone -26.90 0.84

    http://comp.chem.umn.edu/mnsol/

    cyclohexane -7.24 0.84

    http://comp.chem.umn.edu/mnsol/

    chloroform -19.83 0.84

    http://comp.chem.umn.edu/mnsol/

    butanone -28.79 0.84

    http://comp.chem.umn.edu/mnsol/

    butanol -28.49 0.84

    http://comp.chem.umn.edu/mnsol/

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    Calculated Solvation Free Energy

    Access to this feature is currently restricted

    Solvation Free Energy Data

    Status Completed
    TI Solvent ATB3.0 hexane
    Result -11.9 +/- 1.0 kJ.mol-1
    Experimental Solvent hexane
    Experimental Value -11.8 +/- 0.8 kJ.mol-1
    ATB Version 3.0
    Completion Date 2018-10-12

    Solvation Free Energy Plot

    Update Solvation Free Energy Computation

    TI
    SPC waterATB3.0 hexane

    Calculated Solvation Free Energy

    Access to this feature is currently restricted

    Solvation Free Energy Data

    Status Completed
    TI Solvent SPC water
    Result -28.0 +/- 0.4 kJ.mol-1
    Experimental Solvent water
    Experimental Value -28.1 +/- NA kJ.mol-1
    ATB Version 3.0
    Completion Date 2018-10-12

    Solvation Free Energy Plot

    Update Solvation Free Energy Computation

    TI
    SPC waterATB3.0 hexane

    Calculated Solvation Free Energy

    Access to this feature is currently restricted

    Submit New Solvation Free Energy Computation

    TI
    SPC waterATB3.0 hexane

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