*** Physical Property Report Generated By CS ChemProp ***

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Data from database

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<Name of molecule>

Barbituric acid,5-Et-5-phenyl/phenobarbital/

<Molecular formula>

C12 H12 N2 O3

<CAS>

50-06-0

<Molecular weight>

232.2390

<Partition Coefficient (Log Kow); n-octanol/water>

1.470

<Reference>

AT PH = 2.0

1.140

<Reference>

RODRIGUEZ,L.,ZECCHI,V.,CINI,M.,IL FARMACO,34,371(1979)
 PH 5.5 PHOSPHATE BUFFER

1.410

<Reference>

LEPETIT,G.,PHARMAZIE,32,289(1977)

AT PH = 2.0

1.420

<Reference>

HANSCH,C.,STEWARD,A.,ANDERSON,S.,BENTLEY,D.,J.MED.CHEM.,11,1(1968)

1.530

<Reference>

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

1.390

<Reference>

ARMSTRONG,N.,ET.AL.,J.PHARM.PHARMACOL.,36,361(1984)

1.150
 <Reference>

LEPETIT,G.,PHARMAZIE,32,289(1977)

PH = 7.0, PHOSPHATE BUFFER; NOT ION CORRECTED

1.430

<Reference>

LULLMANN,H.,TIMMERMANS,O.,ZIEGLER,A.,EUR.J.PHARMACOL.,60,277(1979)

PH = 1.0 USING HCL

1.710

<Reference>

PANG,K.Y.Y.,BRASWELL,L.M.,CHANG,L.,
SOMMER,T.J.,MILLER,K.W.,MOL.PHARMACOL.,18,84(1980)

PH = 7.0; NOT ION-CORRECTED

1.420

<Reference>

HUGUENARD,J.,WILSON,W.,J.PHARMACOL.EXPER.THERAP.,234,821(1985)

0.140
 <Reference>

LEPETIT,G.,PHARMAZIE,32,289(1977)

PH = 8.50

<pKa>

7.360

<Reference>

BRODIN,A.,NILSSON,M.,ACTA PHARM.SUECICA,10,187(1973)

7.300

<Reference>

BUTLER,J.,J.AM.PHARM.ASSOC.,44,367(1955)

7.410

<Reference>

KANENIWA,N.,ET.AL.,CHEM.PHARM.BULL.,27,1501(1979)

AT PH = 7.4 + PHOSPHATE BUFFER, 37 DEG., NOT ION-CORRECTED

7.210

<Reference>

ASADA,S.,KASHIMOTO,A.,YAMADA,T.,YAKUGAKU ZASSHI,96,1169(1976)
 PH = 0.7

7.300

<Reference>

AT PH = 2.0

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Estimation of logarithm of Partition Coefficient [n-Octanol/Water] Log(p)

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Log(p)........: 1.52

St..deviation.: 0.47

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

Log(p)........: 1.56

St..deviation.: 0.49

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

Estimation using Broto's fragmentation method

Log(p)........: 1.19

St..deviation.: 0.65

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............: 58.64 [cm.cm.cm/mol]

St..deviation.: 1.27

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

MR............: 59.70 [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 = 16.290 log[unitless]

Estimation of mean error..: 0.340

2. method: The Method is not usable for this type of molecule.

Two or more polar groups is in the compound.

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Estimation of the Boiling and Freezing points.

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Normal Boiling Point [p=1atm]: 811.72 [K]

Standard Error: 20.400 [K]

Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 811.40 [K]

Standard Error: Error was not estimated.

Joback fragmentation method

Freezing Point [p=1atm]: 607.57 [K]

Standard Error: 25.000 [K]

Joback fragmentation method

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Estimation of the Critical properties.

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Critical Temperature: 1038.47 [K]

Standard Error: Error was not estimated.

Joback fragmentation method

Critical Pressure: 38.010 [bar]

Standard Error: Error was not estimated.

Joback fragmentation method

Critical Volume: 693.50 [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]: -131.45 [kJ/mol]

Standard Error: Error was not estimated.

Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: 123.44 [kJ/mol]

Standard Error: Error was not estimated.

Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 259.15 [J/(mol.K)]

Standard Error: Error was not estimated.

Joback fragmentation method