Methane

------------ Property Broker ------------

Model: mrthane.mol

   

ChemPropPro: Boiling Point = 0 Kelvin

ChemPropPro: Critical Pressure = 0 Bar

ChemPropPro: Critical Temperature = 0 Kelvin

ChemPropPro: Critical Volume = 0 cm^3/mol

ChemPropPro: Gibbs Free Energy = 0 kJ/mol

ChemPropPro: Heat Of Formation = 0 kJ/mol

ChemPropPro: Henry's Law Constant = -1.429

ChemPropPro: Ideal Gas Thermal Capacity = 0 J/(mol.K)

ChemPropPro: LogP = 1.09

ChemPropPro: Melting Point = 0 Kelvin

ChemPropPro: Mol Refractivity = 6.347 cm^3/mol

ChemPropPro: Vapor Pressure = 103322.998 Pascal

ChemPropPro: Water Solubility = 24.4 mg/L

ChemPropPro: Full Report:

   

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Data from database

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<Name of molecule><RE PUBLISHING CORP.,NY,(l989).

   

<**********

   

Log(p)........: 1.09

St..deviation.: 0.47

by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

   

Log(p)........: 1.09

St..deviation.: 0.49

by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

   

   

Estimation using Broto's fragmentation method

C Non available value

Log(p) can't be calculated by Broto's method:

Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).

   

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Estimation of Molar Refractivity

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MR............: 6.88 [cm.cm.cm/mol]

St..deviation.: 1.27

by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

   

MR............: 6.35 [cm.cm.cm/mol]

St..deviation.: 0.77

by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

   

   

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Estimation of Henry's Constant (H)

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1. method: H = -1.229 log[unitless]

Estimation of mean error..: 0.0620

   

2. method: H = -1.260 log[unitless]

Estimation of mean error..: 0.200

   

ChemPropStd: Formal Charge = 0

ChemPropStd: Connolly Accessible Area = 147.937 Angstroms Squared

ChemPropStd: Connolly Molecular Area = 44.35 Angstroms Squared

ChemPropStd: Connolly Solvent Excluded Volume = 24.335 Angstroms Cubed

ChemPropStd: Exact Mass = 16.0313001284 g/Mol

ChemPropStd: Mass = 16.04246

ChemPropStd: Mol Weight = 16.04246

ChemPropStd: Ovality = 1.09208204264751

ChemPropStd: Principal Moment = 3.303 3.303 3.303

ChemPropStd: Elemental Analysis = C, 74.87; H, 25.13

ChemPropStd: m/z = 16.03 (100.0%), 17.03 (1.1%)

ChemPropStd: Mol Formula = CH4

ChemPropStd: Mol Formula HTML = CH₄

CLogP Driver: Mol Refractivity = 0.641199946403503

CLogP Driver: Partition Coefficient = 1.1029999256134

GAMESS Interface: Cp = 8.194 cal/(mol K)

GAMESS Interface: Cv = 6.207 cal/(mol K)

GAMESS Interface: Enthalpy = 31.086 Kcal/Mol

GAMESS Interface: Entropy = 49.479 cal/(mol K)

GAMESS Interface: Gibbs Free Energy = 16.334 Kcal/Mol

GAMESS Interface: Internal Energy = 30.494 Kcal/Mol

GAMESS Interface: Dipole = 0 Debye

GAMESS Interface: Harmonic Zero Point Energy = 0 Kcal/Mol

GAMESS Interface: Kinetic Energy = 24925.5722 Kcal/Mol

GAMESS Interface: Potential Energy = -50009.9336 Kcal/Mol

GAMESS Interface: Total Energy = -25084.3614 Kcal/Mol

Charges (Lowdin Charges)-GAMESS Interface:

C(1) -0.378865

H(2) 0.094718

H(3) 0.094714

H(4) 0.094714

H(5) 0.094718

GAMESS Interface: Lowdin Populations (Lowdin Populations)-GAMESS Interface:

C(1) 6.378865

H(2) 0.905282

H(3) 0.905286

H(4) 0.905286

H(5) 0.905282

Charges (Mulliken Charges)-GAMESS Interface:

C(1) -0.773602

H(2) 0.193402

H(3) 0.193399

H(4) 0.193399

H(5) 0.193402

GAMESS Interface: Mulliken Populations (Mulliken Populations)-GAMESS Interface:

C(1) 6.773602

H(2) 0.806598

H(3) 0.806601

H(4) 0.806601

H(5) 0.806598

GAMESS Interface: Frequencies = 0 0.01 502.48 502.54 502.58 1558.71 1558.72 1558.76 1746.61 1746.64 2925.64 2995.23 2995.24 2995.27

GAMESS Interface: Polarizibility:

AXIAL COMPONENTS WITH BASE FIELD OF 0.0010

ENERGY-BASED DIPOLE-BASED

DIPOLE Z: 1.2028308E-05 1.2028008E-05

ALPHA XZ: 3.4799825E-04

ALPHA YZ: -2.4807436E-04

ALPHA ZZ: 1.2137664E+01 1.2137767E+01

BETA XZZ: 2.5549004E+01

BETA YZZ: 1.6897140E+01

BETA ZZZ: 8.9251628E-01 8.9302229E-01

GAM ZZZZ: 7.8841822E+01 8.3879350E+01

Molecular Topology: Balaban Index = 0

Molecular Topology: Cluster Count = 1

Molecular Topology: Molecular Topological Index = 0

Molecular Topology: Num Rotatable Bonds = 0 Bond(s)

Molecular Topology: Polar Surface Area = 0 Angstroms Squared

Molecular Topology: Radius = 0 Atom(s)

Molecular Topology: Shape Attribute = 0

Molecular Topology: Shape Coefficient = 0

Molecular Topology: Sum Of Degrees = 0

Molecular Topology: Sum Of Valence Degrees = 0

Molecular Topology: Topological Diameter = 0 Bond(s)

Molecular Topology: Total Connectivity = 1

Molecular Topology: Total Valence Connectivity = 1

Molecular Topology: Wiener Index = 0

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------------MM2 Minimization------------

Note: All parameters used are finalized (Quality = 4).

Iteration 2: Minimization terminated normally because the gradient norm is less than the minimum gradient norm

Stretch: 0.0000

Bend: 0.0000

Stretch-Bend: 0.0000

Torsion: 0.0000

Non-1,4 VDW: 0.0000

1,4 VDW: 0.0000

Total Energy: 0.0000 kcal/mol

Calculation completed

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