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

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Data from database

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<Name of molecule>

N-Phenylanthranilic acid,2',3'-dimethyl

<Molecular formula>

C15 H15 N O2

<Molecular weight>

241.2896

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

5.120

<Reference>

LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

AT PH = 2.0

2.000

<Reference>

LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)
PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

2.370

<Reference>

TERADA,H.,MURAOKA,S.,FUJITA,T.,J.MED.CHEM.,17,330(1974)

PH = 7.0, PHOSPHATE BUFFER; NOT ION CORRECTED

2.050

<Reference>

MENASSE,R.,ET.AL.,SCAND.J.RHEUMAT.,SUPPL.22,5(1978)

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

4.300

<Reference>

LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

PH = 4.50

5.370

<Reference>
TERADA,H.,MURAOKA,S.,FUJITA,T.,J.MED.CHEM.,17,330(1974)

<pKa>

4.200

<Reference>

LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

PH = 4.50

5.800

<Reference>

TERADA,H.,MURAOKA,S.,MOL.PHARMACOL.,8,95(1971)

PH = 7.5; PHOSPHATE OR RINGER BUFFER; NOTION-CORRECTED

4.330

<Reference>

TERADA,H.,MURAOKA,S.,FUJITA,T.,J.MED.CHEM.,17,330(1974)

PH = 7.0, PHOSPHATE BUFFER; NOT ION CORRECTED

4.200

<Reference>
LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

AT PH = 2.0

4.200

<Reference>

MENASSE,R.,ET.AL.,SCAND.J.RHEUMAT.,SUPPL.22,5(1978)

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

4.200

<Reference>

LA ROTONDA,M.,SILIPO,C.,ET.AL.,QUANT.STRUCT.ACT.RELAT.,2,168(1983)

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

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

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Log(p)........: 4.03

St..deviation.: 0.47

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

Log(p)........: 3.93
St..deviation.: 0.49

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

Estimation using Broto's fragmentation method

Log(p)........: 3.65

St..deviation.: 0.55

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............: 71.80 [cm.cm.cm/mol]

St..deviation.: 1.27

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

MR............: 71.39 [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 = 8.977 log[unitless]


Estimation of mean error..: 0.340

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

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Estimation of the Boiling and Freezing points.

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Normal Boiling Point [p=1atm]: 671.14 [K]

Standard Error: 20.400 [K]

Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 806.78 [K]

Standard Error: Error was not estimated.

Joback fragmentation method

Freezing Point [p=1atm]: 561.97 [K]

Standard Error: 25.000 [K]

Joback fragmentation method

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Estimation of the Critical properties.

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Critical Temperature: 871.84 [K]


Standard Error: Error was not estimated.

Joback fragmentation method

Critical Pressure: 26.598 [bar]

Standard Error: Error was not estimated.

Joback fragmentation method

Critical Volume: 718.50 [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]: -211.08 [kJ/mol]

Standard Error: Error was not estimated.

Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: 16.830 [kJ/mol]

Standard Error: Error was not estimated.

Joback fragmentation method


Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 267.00 [J/(mol.K)]

Standard Error: Error was not estimated.

Joback fragmentation method