10

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

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

Log(p)........: 4.14St..deviation.: 0.47by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

Log(p)........: 4.19St..deviation.: 0.49by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

Estimation using Broto's fragmentation methodLog(p)........: 3.97St..deviation.: 0.42by Broto's method: Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).

************************************************************************ Estimation of Molar Refractivity************************************************************************

MR............: 72.02 [cm.cm.cm/mol]St..deviation.: 1.27by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

MR............: 71.68 [cm.cm.cm/mol]St..deviation.: 0.77by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

************************************************************************Estimation of Henry's Constant (H)************************************************************************

1. method: H = 5.156 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.

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

Normal Boiling Point [p=1atm]: 623.57 [K]Standard Error: 20.400 [K]Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 696.60 [K]Standard Error: Error was not estimated.Joback fragmentation method

Freezing Point [p=1atm]: 398.44 [K]Standard Error: 25.000 [K]Joback fragmentation method

************************************************************************ Estimation of the Critical properties.************************************************************************

Critical Temperature: 852.06 [K]Standard Error: Error was not estimated.Joback fragmentation method

Critical Pressure: 26.763 [bar] Standard Error: Error was not estimated.Joback fragmentation method

Critical Volume: 694.50 [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]: 97.560 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: 229.98 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 231.17 [J/(mol.K)]Standard Error: Error was not estimated.Joback fragmentation method

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

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

Log(p)........: 3.46St..deviation.: 0.47by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

Log(p)........: 3.42St..deviation.: 0.49by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

Estimation using Broto's fragmentation methodLog(p)........: 3.48St..deviation.: 0.44by Broto's method: Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).

************************************************************************ Estimation of Molar Refractivity************************************************************************

MR............: 74.67 [cm.cm.cm/mol]St..deviation.: 1.27by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

MR............: 73.34 [cm.cm.cm/mol]St..deviation.: 0.77by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

************************************************************************Estimation of Henry's Constant (H)************************************************************************

1. method: H = 6.253 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.

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

Normal Boiling Point [p=1atm]: 628.52 [K]Standard Error: 20.400 [K]Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 704.47 [K]Standard Error: Error was not estimated.Joback fragmentation method

Freezing Point [p=1atm]: 402.02 [K]Standard Error: 25.000 [K]Joback fragmentation method

************************************************************************ Estimation of the Critical properties.************************************************************************

Critical Temperature: 845.57 [K]Standard Error: Error was not estimated.Joback fragmentation method

Critical Pressure: 24.777 [bar] Standard Error: Error was not estimated.Joback fragmentation method

Critical Volume: 719.50 [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]: -39.560 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: 145.33 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 255.80 [J/(mol.K)]Standard Error: Error was not estimated.Joback fragmentation method

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

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

Log(p)........: 4.41St..deviation.: 0.47by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

Log(p)........: 4.47St..deviation.: 0.49by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

Estimation using Broto's fragmentation methodLog(p)........: 4.24St..deviation.: 0.45by Broto's method: Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).

************************************************************************ Estimation of Molar Refractivity************************************************************************

MR............: 75.11 [cm.cm.cm/mol]St..deviation.: 1.27by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

MR............: 74.50 [cm.cm.cm/mol]St..deviation.: 0.77by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

************************************************************************Estimation of Henry's Constant (H)************************************************************************

1. method: H = 5.425 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.

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

Normal Boiling Point [p=1atm]: 635.57 [K]Standard Error: 20.400 [K]Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 725.33 [K]Standard Error: Error was not estimated.Joback fragmentation method

Freezing Point [p=1atm]: 428.32 [K]Standard Error: 25.000 [K]Joback fragmentation method

************************************************************************ Estimation of the Critical properties.************************************************************************

Critical Temperature: 866.54 [K]Standard Error: Error was not estimated.Joback fragmentation method

Critical Pressure: 29.959 [bar] Standard Error: Error was not estimated.Joback fragmentation method

Critical Volume: 707.50 [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]: 139.63 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: 256.23 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 231.96 [J/(mol.K)]Standard Error: Error was not estimated.Joback fragmentation method

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

************************************************************************ Data from database************************************************************************

Benzalacetophenone

C15 H12 O

94-41-7

208.2597

3.080

LOUGH,C.E.,SUFFIELD MEMORANDUM NO 17/71;DEFENSE RES. ESTABLISHMENT

3.940

CURRIE,D.,LOUGH,C.,SILVER,R. & HOLMES,H.,CAN.J.CHEM.44,1035(1966)

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

Log(p)........: 3.59St..deviation.: 0.47by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

Log(p)........: 3.68St..deviation.: 0.49by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

Estimation using Broto's fragmentation methodLog(p)........: 3.35St..deviation.: 0.37by Broto's method: Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).

************************************************************************ Estimation of Molar Refractivity************************************************************************

MR............: 67.42 [cm.cm.cm/mol]St..deviation.: 1.27by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

MR............: 66.88 [cm.cm.cm/mol]St..deviation.: 0.77by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

************************************************************************Estimation of Henry's Constant (H)************************************************************************

1. method: H = 5.025 log[unitless] Estimation of mean error..: 0.340

2. method: H = 5.532 log[unitless] Estimation of mean error..: 0.200

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

Normal Boiling Point [p=1atm]: 604.22 [K]Standard Error: 20.400 [K]Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 654.19 [K]Standard Error: Error was not estimated.Joback fragmentation method

Freezing Point [p=1atm]: 356.00 [K]Standard Error: 25.000 [K]Joback fragmentation method

************************************************************************ Estimation of the Critical properties.************************************************************************

Critical Temperature: 837.01 [K]Standard Error: Error was not estimated.Joback fragmentation method

Critical Pressure: 28.263 [bar] Standard Error: Error was not estimated.Joback fragmentation method

Critical Volume: 645.50 [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]: 124.77 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: 251.54 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 215.94 [J/(mol.K)]Standard Error: Error was not estimated.Joback fragmentation method

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

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

Log(p)........: 4.43St..deviation.: 0.47by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

Log(p)........: 4.40St..deviation.: 0.49by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

Estimation using Broto's fragmentation methodLog(p)........: 4.39St..deviation.: 0.61by Broto's method: Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).

************************************************************************ Estimation of Molar Refractivity************************************************************************

MR............: 88.97 [cm.cm.cm/mol]St..deviation.: 1.27by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

MR............: 87.44 [cm.cm.cm/mol]St..deviation.: 0.77by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

************************************************************************Estimation of Henry's Constant (H)************************************************************************

1. method: H = 10.871 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]: 712.30 [K]Standard Error: 20.400 [K]Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 883.21 [K]Standard Error: Error was not estimated.Joback fragmentation method

Freezing Point [p=1atm]: 584.32 [K]Standard Error: 25.000 [K]Joback fragmentation method

************************************************************************ Estimation of the Critical properties.************************************************************************

Critical Temperature: 931.39 [K]Standard Error: Error was not estimated.Joback fragmentation method

Critical Pressure: 27.789 [bar] Standard Error: Error was not estimated.Joback fragmentation method

Critical Volume: 823.50 [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]: -151.47 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: 39.200 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 292.78 [J/(mol.K)]Standard Error: Error was not estimated.Joback fragmentation method

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

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

Log(p)........: 2.94St..deviation.: 0.47by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

Log(p)........: 2.89St..deviation.: 0.49by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

Estimation using Broto's fragmentation methodLog(p)........: 3.22St..deviation.: 0.57by Broto's method: Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).

************************************************************************ Estimation of Molar Refractivity************************************************************************

MR............: 83.73 [cm.cm.cm/mol]St..deviation.: 1.27by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

MR............: 81.50 [cm.cm.cm/mol]St..deviation.: 0.77by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

************************************************************************Estimation of Henry's Constant (H)************************************************************************

1. method: H = 11.464 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.

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

Normal Boiling Point [p=1atm]: 687.01 [K]Standard Error: 20.400 [K]Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 835.37 [K]Standard Error: Error was not estimated.Joback fragmentation method

Freezing Point [p=1atm]: 559.76 [K]Standard Error: 25.000 [K]Joback fragmentation method

************************************************************************ Estimation of the Critical properties.************************************************************************

Critical Temperature: 886.25 [K]Standard Error: Error was not estimated.Joback fragmentation method

Critical Pressure: 25.303 [bar] Standard Error: Error was not estimated.Joback fragmentation method

Critical Volume: 809.50 [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]: -381.20 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: -115.50 [kJ/mol]Standard Error: Error was not estimated.Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 313.61 [J/(mol.K)]Standard Error: Error was not estimated.Joback fragmentation method