-
1
-
-
0035324937
-
Interpretation of qualitative structure-property and -activity relationships
-
Katritzky, A. R.; Petrukhin, R.; Tatham, D.; Basak, S.; Benfenati, E.; Karelson, M.; Maran, U. Interpretation of qualitative structure-property and -activity relationships. J. Chem. Inf. Comput. Sci. 2001, 41, 679-685.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 679-685
-
-
Katritzky, A.R.1
Petrukhin, R.2
Tatham, D.3
Basak, S.4
Benfenati, E.5
Karelson, M.6
Maran, U.7
-
2
-
-
0000353230
-
The characterization of chemical structures using molecular properties. a survey
-
Livingstone, D. J. The characterization of chemical structures using molecular properties. A survey. J. Chem. Inf. Comput. Sci. 2000, 40, 196-209.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 196-209
-
-
Livingstone, D.J.1
-
3
-
-
0000853599
-
QSPR prediction of vapor pressure from solely theoretically derived descriptors
-
Liang, C. K.; Gallagher, D. A. QSPR prediction of vapor pressure from solely theoretically derived descriptors. J. Chem. Inf. Comput. Sci. 1998, 38, 321-324.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 321-324
-
-
Liang, C.K.1
Gallagher, D.A.2
-
4
-
-
0001011568
-
QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients
-
Katritzky, A. R.; Wang, Y.; Slid, S.; Tamm, T.; Karelson, M. QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients. J. Chem. Inf. Comput. Sci. 1998, 38, 720-725.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 720-725
-
-
Katritzky, A.R.1
Wang, Y.2
Slid, S.3
Tamm, T.4
Karelson, M.5
-
5
-
-
0001159624
-
Prediction of vapor pressures of hydrocarbons and halohydrocarbons from molecular structure with a computational neural network model
-
Goll, E. S.; Jurs, P. C. Prediction of vapor pressures of hydrocarbons and halohydrocarbons from molecular structure with a computational neural network model. J. Chem. Inf. Comput. Sci. 1999, 39, 1081-1089.
-
(1999)
J. Chem. Inf. Comput. Sci.
, vol.39
, pp. 1081-1089
-
-
Goll, E.S.1
Jurs, P.C.2
-
6
-
-
0000055756
-
QM/NN QSPR models with error estimation: Vapor pressure and log P
-
Beck, B.; Breindl, A.; Clark, T. QM/NN QSPR models with error estimation: Vapor pressure and Log P. J. Chem. Inf. Comput. Sci. 2000, 40, 1046-1051.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 1046-1051
-
-
Beck, B.1
Breindl, A.2
Clark, T.3
-
7
-
-
0001626393
-
Quantitative structure-property relationships for the prediction of vapor pressures of organic compounds from molecular structures
-
McClelland, H. E.; Jurs, P. C. Quantitative structure-property relationships for the prediction of vapor pressures of organic compounds from molecular structures. J. Chem. Inf. Comput. Sci. 2000, 40, 967-975.
-
(2000)
J. Chem. Inf. Comput. Sci.
, vol.40
, pp. 967-975
-
-
McClelland, H.E.1
Jurs, P.C.2
-
8
-
-
0035412810
-
A temperature-dependent quantum mechanical/neural net model for vapor pressure
-
2001
-
Chalk, A. J., Beck, B., Clark, T. 2001. A temperature-dependent quantum mechanical/neural net model for vapor pressure. J. Chem. Inf. Comput. Sci. 2001, 41, 1053-1059.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1053-1059
-
-
Chalk, A.J.1
Beck, B.2
Clark, T.3
-
9
-
-
0041766214
-
Quantitative structure-property relationships for vapor pressures of polybrominated diphenyl ethers
-
Chen, J. W.; Yang, P.; Chen, S.; Quan, X.; Yuan, X.; Schramm, K. W.; Kettrup, A. Quantitative structure-property relationships for vapor pressures of polybrominated diphenyl ethers. SAR QSAR Environ. Res. 2003, 14, 97-111.
-
(2003)
SAR QSAR Environ. Res.
, vol.14
, pp. 97-111
-
-
Chen, J.W.1
Yang, P.2
Chen, S.3
Quan, X.4
Yuan, X.5
Schramm, K.W.6
Kettrup, A.7
-
10
-
-
0036686939
-
Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls
-
Chen, J. W.; Xue, X. Y.; Sehramm, K W.; Quan, X.; Yang, P. L.; Kettrup, A. Quantitative structure-property relationships for octanol-air partition coefficients of polychlorinated biphenyls. Chemosphere 2002, 48, 535-544.
-
(2002)
Chemosphere
, vol.48
, pp. 535-544
-
-
Chen, J.W.1
Xue, X.Y.2
Sehramm, K.W.3
Quan, X.4
Yang, P.L.5
Kettrup, A.6
-
11
-
-
0344838524
-
Quantitative predictive models for octanol-air partition coefficients of polybrominated diphenyl ethers at different temperatures
-
Chen, J. W.; Harner, T.; Yang, P.; Quan, X.; Chen, S.; Schramm, K. W.; Kettrup, A. Quantitative predictive models for octanol-air partition coefficients of polybrominated diphenyl ethers at different temperatures. Chemosphere 2003, 57, 577-584.
-
(2003)
Chemosphere
, vol.57
, pp. 577-584
-
-
Chen, J.W.1
Harner, T.2
Yang, P.3
Quan, X.4
Chen, S.5
Schramm, K.W.6
Kettrup, A.7
-
12
-
-
2242451450
-
Quantitative relationships between molecular structures, environmental temperatures and octanolair partition coefficients of PCDD/Fs
-
Chen, J. W.; Harner, T.; Schramm, K. W.; Quan, X.; Xue, X. Y.; Wu, W. Z.; Kettrup, A. Quantitative relationships between molecular structures, environmental temperatures and octanolair partition coefficients of PCDD/Fs. Sci. Total Environ. 2002, 300, 155-166.
-
(2002)
Sci. Total Environ.
, vol.300
, pp. 155-166
-
-
Chen, J.W.1
Harner, T.2
Schramm, K.W.3
Quan, X.4
Xue, X.Y.5
Wu, W.Z.6
Kettrup, A.7
-
13
-
-
0344413414
-
Molecular polarizability as a single- Parameter predictor of vapor pressures and octanol-air partitioning coefficients of nonpolar compounds: A priori approach and results
-
Staikova, M.; Wania, F.; Donaldson, D. J. Molecular polarizability as a single- parameter predictor of vapor pressures and octanol-air partitioning coefficients of nonpolar compounds: a priori approach and results. Atmos. Environ. 2004, 38, 213-225.
-
(2004)
Atmos. Environ.
, vol.38
, pp. 213-225
-
-
Staikova, M.1
Wania, F.2
Donaldson, D.J.3
-
14
-
-
0036629290
-
Supercooled liquid vapor pressures of the polycyclic aromatic hydrocarbons
-
Lei.Y. D.; Chankalal, R-; Chan, A.; Wania, F. Supercooled Liquid Vapor Pressures of the Polycyclic Aromatic Hydrocarbons. J. Chem. Eng. Data 2002, 47, 801-806.
-
(2002)
J. Chem. Eng. Data
, vol.47
, pp. 801-806
-
-
Lei, Y.D.1
Chankalal, R.2
Chan, A.3
Wania, F.4
-
16
-
-
0021531583
-
Estimation of vapor pressures for nonpolar organic compounds by capillary gas chromatography
-
Bidleman, T. F. Estimation of Vapor Pressures for Nonpolar Organic Compounds by Capillary Gas Chromatography. Anal. Chem. 1984, 56, 2490-2496.
-
(1984)
Anal. Chem.
, vol.56
, pp. 2490-2496
-
-
Bidleman, T.F.1
-
17
-
-
0025463866
-
Determination of vapor pressures for nonpolar and semipolar organic compounds from gas chromatographic retention data
-
Hinckley, D. A.; Bidlsman, T. F.; Foreman, W. T.; Tuschall, J. R. Determination of Vapor Pressures for Nonpolar and Semipolar Organic Compounds from Gas Chromatographic Retention Data. J. Chem. Eng. Data 1990, 35, 232-237.
-
(1990)
J. Chem. Eng. Data
, vol.35
, pp. 232-237
-
-
Hinckley, D.A.1
Bidlsman, T.F.2
Foreman, W.T.3
Tuschall, J.R.4
-
18
-
-
0020195144
-
Vapor pressure correlation for low-volatility environmental chemicals
-
Mackay, D.; Bobra, A. M.; Chan, D. W.; Shiu, W. Y. Vapor pressure correlation for low-volatility environmental chemicals. Environ Sci. Technol. 1982, 16, 645-649.
-
(1982)
Environ Sci. Technol.
, vol.16
, pp. 645-649
-
-
Mackay, D.1
Bobra, A.M.2
Chan, D.W.3
Shiu, W.Y.4
-
20
-
-
15944416156
-
Solvents 3
-
Howard, P. H., Ed.; SRC Handbooks Series; CRC/Lewis Publishers: Boca Raton, FL
-
Sage, G. W.; Michalenko, E. M.; Basu, D. K.; Hill, A.; Aronson, D. Solvents 3. Volume 5 of Handbook of Environmental Fate and Exposure Data for Organic Chemicals; Howard, P. H., Ed.; SRC Handbooks Series; CRC/Lewis Publishers: Boca Raton, FL, 1997.
-
(1997)
Volume 5 of Handbook of Environmental Fate and Exposure Data for Organic Chemicals
-
-
Sage, G.W.1
Michalenko, E.M.2
Basu, D.K.3
Hill, A.4
Aronson, D.5
-
21
-
-
85011219328
-
Determination of vapor pressure of polycyclic aromatic hydrocarbons in the subcooled liquid phase and their adsorption on airborne particulate matter
-
in Japanese
-
Yamasaki, H.; Kuwata, K.; Kuge, Y. Determination of vapor pressure of polycyclic aromatic hydrocarbons in the subcooled liquid phase and their adsorption on airborne particulate matter. Nippon Kagaku Kaishi 1984, 1324-1329 (in Japanese).
-
(1984)
Nippon Kagaku Kaishi
, pp. 1324-1329
-
-
Yamasaki, H.1
Kuwata, K.2
Kuge, Y.3
-
22
-
-
1642270509
-
Compilation, evaluation, and selection of physical-chemical property data for α-, β-, and γ-hexachlorocyclohexane
-
Xiao, H.; Li, N.; Wania, F. Compilation, Evaluation, and Selection of Physical-Chemical Property Data for α-, β-, and γ- Hexachlorocyclohexane J. Chem. Eng. Data 2004, 49, 173-185.
-
(2004)
J. Chem. Eng. Data
, vol.49
, pp. 173-185
-
-
Xiao, H.1
Li, N.2
Wania, F.3
-
24
-
-
0036590320
-
Using measured octanol-air partition coefficients to explain environmental partitioning of organochlorine pesticides
-
Shoeib, M.; Harner, T. Using measured octanol-air partition coefficients to explain environmental partitioning of organochlorine pesticides. Environ. Toxicol. Chem. 2002, 21, 984-990.
-
(2002)
Environ. Toxicol. Chem.
, vol.21
, pp. 984-990
-
-
Shoeib, M.1
Harner, T.2
-
25
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowaki, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, H.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Revision A.7
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowaki, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, H.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
26
-
-
0031192938
-
Calculation of quadrupole moments of polycyclic aromatic hydrocarbons: Applications to chromatography
-
Heard, G. L.; Boyd, R. J. Calculation of Quadrupole Moments of Polycyclic Aromatic Hydrocarbons: Applications to Chromatography. J. Phys. Chem. A 1997, 101, 6374-5377.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 6374-15377
-
-
Heard, G.L.1
Boyd, R.J.2
-
27
-
-
0001496879
-
Molecular quadrupole moments for the series of fluoro- and chlorobenzenes
-
Hernandez-Trujillo, J.; Vela, A. Molecular Quadrupole Moments for the Series of Fluoro- and Chlorobenzenes. J. Phys. Chem. 1996, 100, 6624-6530.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6624-16530
-
-
Hernandez-Trujillo, J.1
Vela, A.2
|