PHYSPROP database

Tetko, I. V., Tandiuk, V. Y., Villa, A. E. Prediction of n-octanol/water partition coeffidents from PHYSPROP database using artifidal neural networks and E-state indices./. Chem. Inf. Comput. Sci. 2001,... 

Howard, P. H. Meylan, W., PHYSPROP Database, Syracuse Research Corp., Syracuse,... 

Syracuse Research Corporation, PhysProp Database (2011) http //www.srcinc.com/ what-we-do/product.aspx id=133, Last accessed 8 March 2012. 

In this set (see Table 4.2), the water solubility is calculated by WSKOWWIN from calculated KOWWIN and molecular weight alone. The data are taken from the SRC PHYSPROP database and no measured values for higher molecular weights were found. Immediately, a limitation on valid prediction is established however, it would be perfectly reasonable to suggest that, for example, the estimated water solubility of 1-dodecene is less than that of 1-decene. 

The MedChem database [64] contains the largest publicly available collection of more than 60,000 measurements of log P and log P> values, and it is available as a commercial product from BioByte Inc. (http //www.biobyte.com). This database provided experimental support for the development of the CLOGP program [65,66]. The PHYSPROP database [14] of Syracuse Research Inc. provides experimental logP values for 13,058 compounds. This database is publicly available at http //esc.syrres.com/interkow/KowwinData.htm. 

The PHYSPROP database [14] contains data for Vp of more than 2000 chemical compounds measured over the temperature range of 20° to 30°C. The NIST/TRC vapor pressure database (http //www.nist.gov/srd/dblist.htm) contains data for approximately 6000 pure compounds. Vapor pressure data are also available from a number of other databases, as reviewed elsewhere [101]. 

More than 6000 compounds with a boiling point values at 760mmHg or latm have been collected by ACDlabs (http //www.acdlabs.com/products/ phys chem lab/bp/). The same number of compounds, with BP measured at different pressures are available in the PHYSPROP database [14], CHEM-EXPER (http //www.chemexper.com) has experimental BP data for more than 7500 compounds. The experimental BP data are also provided by ChemFinder (http //www.chemfinder.com) and ChemIDplus (http //chem.sis.nlm.nih.gov/... 

Figure 9.4 Physicochemical properties of anthracene and phenanthrene according to the PHYSPROP database [14]. The large discrepancy in MP of both these compounds, AMP = 115°C, explains their differences in aqueous solubility and vapor pressures. The difference in solubility of molecules calculated using GSE (equation 9.3) Alog.S = 0.01 115 = 1.15 approximately corresponds to the experimentally observed value AlogN = 1.42.

Tetko IV, Tanchuk VY, Villa AE. Prediction of H-octanol/water partition coefficients from PHYSPROP database using artificial neural networks and E-state indices. J Chem Inf Comput Sci 2001 41 1407-21. 

PHYSPROP database, Sept. 2002 version, Syracuse Research Corporation. 

These constants are available in Handbooks like the Pesticide Manual (Tomlin 2000) or can be found on the internet for instance on the Physprop database (http //esc.syrres.com/interkow/physdemo.htm). A good chemical entrance is www.chemfinder.com. If there are more than one isomer, figures for the most common isomers are given. 

GNTI from 925 PHYSPROP database 1789 Pichia pastoris 713,1135 Picorna virus 766... 

AH data at 25 °C, obtained from Syracuse Reseeuch Corporation PhysProp Database (free access under www.syrres.com/esc/physdemo.htm) except the Research Octane Number (RON) values obteuned from ... 

Tucson, AZ, 1990) and SCR s PHYSPROP Database (Syracuse Research Corporation. Physical/Chemical Property Database (PHYSOPROP) SRC Environmental Science Center Syracuse, NY, 1994). The experimental aqueous solubility values for the investigated compounds are measured between 20 and 25 °C. The logS values of the dataset ranges from —11.62 to +1.58. 

Fig. 17 Metabolic pathway of carbamazepine in humans, physicochemical descriptors, and toxicity model. Physicochemical properties are from (a) Physprop database www.syrres.com, (b) estimated with fragment method according to [11], (c) [62], (d) [63]...

Enzyme values obtained from BASF Agricultural Research, other values taken from The Pesticide Manual [36] and SRC PhysProp Database [37]. 

In order to develop a melting point model a dataset was created from prior published sources. Melting points from the PHYSPROP database [40] and from the work of Karthikeyan and coworkers [41] were combined. However, we had to find out that this combined dataset contains a significant amount of noise, plainly speaking basically questionable entries. Thns, suspect data points were ranoved or corrected resulting in a dataset containing the melting point and SMILES of more than 12,(XX) compounds. 

Syracuse Research Corporation (SRC) 2010. PhysProp Database. See also http //www. srcinc.com/what-we-do/environmental/scientific-databases.html, accessed October 10,2013. 

PhysProp database 2005 see http //www.syrres.com. Accessed July 21, 2010. 

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