GAMESS/Chem3D calculations

Experimental values

Reference

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

Cp = 19.173 cal/(mol K)

30.404

NIST

Cv = 19.173 cal/(mol K)

N/A

Entropy = 74.46 cal/(mol K)

34.419

NIST

Dipole = 0 Debye

N/A

Boiling Point = 443.214 Kelvin

455.02

CRC

Critical Pressure = 59.263 Bar

N/A

Critical Temperature = 677.453 Kelvin

694.2

CRC

Critical Volume = 279.5 Cm^3/Mol

N/A

Gibbs Free Energy = -32.94 KJ/Mol

-32.63

CRC

Heat Of Formation = -96.48 KJ/Mol

-96.4

CRC

Henry's Law Constant = 4.704

N/A

Ideal Gas Thermal Capacity = 99.577 J/(Mol.K)

103.22

NIST

LogP = 1.477

N/A

Melting Point = 282.5 Kelvin

314.04

CRC

Mol Refractivity = 27.752 Cm^3/Mol

N/A

Vapor Pressure = 4.758 Pascal

5.93

CRC

Water Solubility = 82800 Mg/L

83000

CRC

Full Report:

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Data from database

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<Name of molecule>>HOUSE,M.W.,BIOCHEM.PHARMACOL.,14,547(1965)

THIS VALUE APPEARS "OUT OF LINE" &T.J.PHARMACEUT.,6,339(1980)

0.62

<DO = DENSITY OF ORGANIC SOLVENT ANDMWO = MOLECULAR WEIGHT OF ORGANIC SOLVENTEXPRESSION HOLDS ONLY FOR LOW CONCENTRATION OF SOLUTE

-0.78

< Chim.Theor.,19,71(1984).

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Estimation of Molar Refractivity

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MR............:    27.09 [cm.cm.cm/mol]

St..deviation.:     1.27

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

MR............:    27.75 [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 = 4.640 log[unitless]

Estimation of mean error..: 0.340

2. method: H = 4.704 log[unitless]

Estimation of mean error..: 0.200

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Estimation of the Boiling and Freezing points.

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Normal Boiling Point [p=1atm]: 443.21 [K]

Standard Error: 20.400 [K]

Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 439.20 [K]

Standard Error: Error was not estimated.

Joback fragmentation method

Freezing Point [p=1atm]: 282.50 [K]

Standard Error: 25.000 [K]

Joback fragmentation method

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Estimation of the Critical properties.

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Critical Temperature: 677.45 [K]

Standard Error: Error was not estimated.

Joback fragmentation method

Critical Pressure: 59.263 [bar]

Standard Error: Error was not estimated.

Joback fragmentation method

Critical Volume: 279.50 [cm.cm.cm/mol]

Standard Error: Error was not estimated.

Joback fragmentation method

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Estimation of the Thermodynamics properties

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Heat of Formation [T=298.15K, p=1atm]: -96.480 [kJ/mol]

Standard Error: Error was not estimated.

Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: -32.940 [kJ/mol]

Standard Error: Error was not estimated.

Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 99.577 [J/(mol.K)]

Standard Error: Error was not estimated.

Joback fragmentation method

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------------ GAMESS Interface ------------

GAMESS Job: Compute Properties RHF/3-21G

Charges (Mulliken Charges):

C(1) 0.326880

C(2) -0.236138

C(3) -0.239774

C(4) -0.240284

C(5) -0.239542

C(6) -0.237210

O(7) -0.738948

H(8) 0.247110

H(9) 0.241763

H(10) 0.237570

H(11) 0.241667

H(12) 0.246548

H(13) 0.390358

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Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: -32.940 [kJ/mol]

Standard Error: Error was not estimated.

Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 99.577 [J/(mol.K)]

Standard Error: Error was not estimated.

Joback fragmentation method

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