A general structure-property relationship to predict the enthalpy of vaporisation at ambient temperaturesFootnote†

†Presented at the 12th International Workshop on Quantitative Structure-Activity Relationships in Environmental Toxicology (QSAR2006), 8–12 May 2006, Lyon, France.

References

• Schwarzenbach , RP , Gschwend , PM and Imboden , DM . 2002 . Environmental Organic Chemistry , Hoboken : Wiley .
   Google Scholar
• Chickos , JS and Acree , WE . 2003 . J. Phys. Chem. Ref. Data , 32 : 519
   Web of Science ®Google Scholar
• Brown , VJ . 2003 . Environ. Health Perspect. , 111 : A766
   Google Scholar
• Worth , AP , van Leeuwen , CJ and Hartung , T . 2004 . SAR QSAR Environ. Res. , 15 : 331
   PubMed Web of Science ®Google Scholar
• Boethling , RS and Mackay , D . 2000 . Handbook of Property Estimation Methods for Environmental Chemicals: Environmental and Health Sciences , Boca Raton, FL : Lewis Publishers .
   Google Scholar
• Karelson , M . 2000 . Molecular Descriptors in QSAR/QSPR , New York : Wiley-Interscience .
   Google Scholar
• Chickos , JS , Hesse , DG and Liebman , JF . 1989 . J. Org. Chem. , 54 : 5250
   Google Scholar
• Constantinou , L and Gani , R . 1994 . Aiche J. , 40 : 1697
   Web of Science ®Google Scholar
• Basarova , P and Svoboda , V . 1995 . Fluid Phase Equilib. , 105 : 27
   Web of Science ®Google Scholar
• Tu , CH and Liu , CP . 1996 . Fluid Phase Equilib. , 121 : 45
   Web of Science ®Google Scholar
• Li , P , Liang , YH , Ma , PS and Zhu , C . 1997 . Fluid Phase Equilib. , 137 : 63
   Web of Science ®Google Scholar
• Marrero , J and Gani , R . 2001 . Fluid Phase Equilib. , 183 : 183
   Web of Science ®Google Scholar
• Kolska , Z , Ruzicka , V and Gani , R . 2005 . Ind. Eng. Chem. Res. , 44 : 8436
   Google Scholar
• Screttas , CG and Michascrettas , M . 1991 . J. Org. Chem. , 56 : 1615
   Google Scholar
• An , WF , Li , JY , Cheng , WW and Gao , JD . 1995 . Chem. Eng. J. Biochem. Eng. J. , 59 : 101
   Google Scholar
• Vetere , A . 1995 . Fluid Phase Equilib. , 106 : 1
   Web of Science ®Google Scholar
• Coniglio , L , Trassy , L and Rauzy , E . 2000 . Ind. Eng. Chem. Res. , 39 : 5037
   Google Scholar
• Bremner , JGM and Thomas , GD . 1947 . Trans. Faraday Soc. , 43 : 779
   Google Scholar
• Lydersen , AL . 1955 . Estimation of Critical Properties of Organic Compounds by the Method of Group Contributions , Madison, WI : University of Wisconsin . Engineering Experiment Station report no. 3
   Google Scholar
• Benson , SW and Buss , JH . 1958 . J. Chem. Phys. , 29 : 546
   Web of Science ®Google Scholar
• Joback , KG and Reid , RC . 1987 . Chem. Eng. Commun. , 57 : 233
   Web of Science ®Google Scholar
• Somayajulu , GR . 1989 . J. Chem. Eng. Data , 34 : 106
   Web of Science ®Google Scholar
• Eriksson , L , Jaworska , J , Worth , AP , Cronin , MTD , McDowell , RM and Gramatica , P . 2003 . Environ. Health Perspect. , 111 : 1361
   PubMed Web of Science ®Google Scholar
• Tropsha , A , Gramatica , P and Gombar , VK . 2003 . QSAR & Comb. Sci. , 22 : 69
   Google Scholar
• Walker , JD , Jaworska , J , Comber , MHI , Schultz , TW and Dearden , JC . 2003 . Environ. Toxicol. Chem. , 22 : 1653
   PubMed Web of Science ®Google Scholar
• Nikolova , N and Jaworska , J . 2004 . QSAR & Comb. Sci. , 22 : 1006
   Google Scholar
• Jaworska , J , Nikolova-Jeliazkova , N and Aldenberg , T . 2005 . ATLA , 33 : 445
   Google Scholar
• Wold , S , Albano , C , Dunn III , WJ , Esbensen , K , Hellberg , S , Johansson , E and Sjöström , M . 1983 . Food Research and Data Analysis , Edited by: Martens , H and Russwurm , H . 147 – 188 . London : Applied Science Publishers .
   Google Scholar
• Öberg , T . 2004 . Chem. Res. Toxicol. , 17 : 1630
   PubMed Web of Science ®Google Scholar
• Jaworska , J and Nikolova-Jeliazkova , N . 2005 . ATLA , 33 : 461
   Google Scholar
• Netzeva , TI , Worth , AP , Aldenberg , T , Benigni , R , Cronin , MTD , Gramatica , P , Jaworska , JS , Kahn , S , Klopman , G , Marchant , CA , Myatt , G , Nikolova-Jeliazkova , N , Patlewicz , GY , Perkins , R , Roberts , DW , Schultz , TW , Stanton , DT , van de Sandt , JJM , Tong , WD , Veith , G and Yang , CH . 2005 . ATLA , 33 : 155
   Google Scholar
• Öberg , T . 2005 . Atmos. Environ. , 39 : 2189
   Web of Science ®Google Scholar
• Furusjö , E , Svenson , A , Rahmberg , M and Andersson , M . 2006 . Chemosphere , 63 : 99
   PubMed Web of Science ®Google Scholar
• Öberg , T . 2006 . Environ. Toxicol. Chem. , 25 : 1178
   PubMed Web of Science ®Google Scholar
• Sadowski , J and Gasteiger , J . 1993 . Chem. Rev. , 93 : 2567
   Web of Science ®Google Scholar
• Sadowski , J , Gasteiger , J and Klebe , G . 1994 . J. Chem. Inf. Comput. Sci. , 34 : 1000
   Google Scholar
• Todeschini , R and Consonni , V . 2000 . Handbook of Molecular Descriptors , Weinheim : Wiley-VCH .
   Google Scholar
• Ståhle , L and Wold , S . 1990 . Chemom. Intell. Lab. Syst. , 6 : 259
   Web of Science ®Google Scholar
• Wold , S and Sjöström , M . 1998 . Acta Chem. Scand. , 52 : 517
   Google Scholar
• Martens , H and Næs , T . 1989 . Multivariate Calibration , Chichester, UK : Wiley .
   Google Scholar
• Wold , S , Sjöström , M and Eriksson , L . 2001 . Chemom. Intell. Lab. Syst. , 58 : 109
   Web of Science ®Google Scholar
• Næs , T , Isaksson , T , Fearn , T and Davies , T . 2002 . A User-friendly Guide to Multivariate Calibration and Classification , Chichester, UK : NIR Publications .
   Google Scholar
• Martens , H and Martens , M . 2000 . Food. Qual. Prefer. , 11 : 5
   Web of Science ®Google Scholar
• Westad , F and Martens , H . 2000 . J. Near Infrared Spectrosc. , 8 : 117
   Web of Science ®Google Scholar
• Wold , S . 1974 . Chem. Scr. , 5 : 97
   Google Scholar
• Ghose , AK and Crippen , GM . 1987 . J. Chem. Inf. Comput. Sci. , 27 : 21
   PubMedGoogle Scholar
• Viswanadhan , VN , Ghose , AK , Revankar , GR and Robins , RK . 1989 . J. Chem. Inf. Comput. Sci. , 29 : 163
   Google Scholar
• Ertl , P , Rohde , B and Selzer , P . 2000 . J. Med. Chem. , 43 : 3714
   PubMed Web of Science ®Google Scholar
• Hoffmann , R , Minkin , VI and Carpenter , BK . 1997 . HYLE—Int. J. Phil. Chem. , 3 : 3
   Google Scholar
• Goss , KU and Schwarzenbach , RP . 1999 . Environ. Sci. Technol. , 33 : 3390
   Web of Science ®Google Scholar