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

************************************************************************

Data from database

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<Name of molecule>

Acetylsalicylic acid /aspirin/

<Molecular formula>

C9 H8 O4

<CAS>

50-78-2

<Molecular weight>

180.1601

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

-0.210

<Reference>

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

PH = 5.0, ACETATE BUFFER; NOT ION-CORRECTED

1.190 (Unpublished data)

 1.240

<Reference>

FREESE,E.,LEVIN,
B.C.,PEARCE,R.,SREEVALSAN,T.,KAUFMAN,J.J.,KOSKI,W.S.,SEMO,N.M.,TERATOL
OGY,20,413(1979)

AT 37 DEG. C.

-1.200

<Reference>

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

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

1.460

<Reference>

LOMBARDINO,J.,OTTERNESS,I.,WISEMAN,E.,ARZNEIM.FORSCH.,25,1629(1975)

MEASURED OVER PH RANGE OF 1.38 TO 6.34, ION-CORRECTED

0.500

<Reference>
 LEPETIT,G.,PHARMAZIE,32,289(1977)

PH = 4.0

1.180

<Reference>

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

AT PH = 2.0

0.430

<Reference>

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

PH = 4.50

1.130

<Reference>

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

AT PH = 2.0

-0.860
 <Reference>

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

PH = 5.6, MIN. CHARGE, MAX. P; PHOSPHATE BUFFER;ALSO P VALUES AT

OTHER 6.0 PH, S

-1.150

<Reference>

LOMBARDINO,J.,OTTERNESS,I.,WISEMAN,E.,ARZNEIM.FORSCH.,25,1629(1975)

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

1.230

<Reference>

HANSCH,C.,ANDERSON,S.,J.ORG.CHEM.,32,2538(1967)

<pKa>

3.500

<Reference>

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

PH = 4.50

3.500
 <Reference>

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

PH= 7.4, PHOSPHATE BUFFER; NOT ION-CORRECTED

3.500

<Reference>

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

AT PH = 2.0

************************************************************************

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

************************************************************************

Log(p)........: 1.18

St..deviation.: 0.47

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

Log(p)........: 1.24

St..deviation.: 0.49

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

Estimation using Broto's fragmentation method

Log(p)........: 0.96

St..deviation.: 0.48

by Broto's method: Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).

************************************************************************

Estimation of Molar Refractivity

************************************************************************

MR............: 43.29 [cm.cm.cm/mol]

St..deviation.: 1.27

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

MR............: 43.95 [cm.cm.cm/mol]

St..deviation.: 0.77

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

************************************************************************

Estimation of Henry's Constant (H)

************************************************************************

1. method: H = 7.273 log[unitless]

Estimation of mean error..: 0.340

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

************************************************************************
Estimation of the Boiling and Freezing points.

************************************************************************

Normal Boiling Point [p=1atm]: 589.05 [K]

Standard Error: 20.400 [K]

Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 640.91 [K]

Standard Error: Error was not estimated.

Joback fragmentation method

Freezing Point [p=1atm]: 432.56 [K]

Standard Error: 25.000 [K]

Joback fragmentation method

************************************************************************

Estimation of the Critical properties.

************************************************************************

Critical Temperature: 797.61 [K]

Standard Error: Error was not estimated.

Joback fragmentation method

Critical Pressure: 35.771 [bar]

Standard Error: Error was not estimated.

Joback fragmentation method

Critical Volume: 481.50 [cm.cm.cm/mol]

Standard Error: Error was not estimated.

Joback fragmentation method

************************************************************************

Estimation of the Thermodynamics properties

************************************************************************

Heat of Formation [T=298.15K, p=1atm]: -671.58 [kJ/mol]

Standard Error: Error was not estimated.

Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: -526.60 [kJ/mol]

Standard Error: Error was not estimated.

Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 184.05 [J/(mol.K)]

Standard Error: Error was not estimated.

Joback fragmentation method