Prediction of vapour pressure using descriptors derived from molecular dynamics

Organic and Biomolecular Chemistry

Volumn 3, Issue 7, 2005, Pages 1176-1179

  Paul, Prem K C ^a  

^a UNILEVER RESEARCH   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); FREE ENERGY; FUNCTIONS; HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; REGRESSION ANALYSIS; SOLUBILITY; THERMODYNAMICS;

BOILING POINT (BP); COHESIVE ENERGY DENSITY (CED); INTERMOLECULAR FORCES; MOLECULAR SIMULATION;

VAPOR PRESSURE;

EID: 17444419758     PISSN: 14770520     EISSN: None     Source Type: Journal    
DOI: 10.1039/b418834a     Document Type: Article

References (34)

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11. Example references are: M. G. AhunBay, S. Kranias, V. Lachet and P. Ungerer, Fluid Phase Equilib., 2004, 224, 73-81; A. Z. Panagiotopoulos, J. Phys.: Condens. Matter, 2000, 12, R25-R52; G. C. Boulougouris, J. R. Errington, I. G. Economou, A. Z. Panagiotopoulos and D. N. Theodorou, J. Phys. Chem. B, 2000, 104, 4958-4963; R. J. Sadus, J. Phys. Chem. B, 1997, 101, 3834-3838; J. I. Siepmann, Adv. Chem. Phys., 1999, 105, 443-460.
12. Example references are: M. G. AhunBay, S. Kranias, V. Lachet and P. Ungerer, Fluid Phase Equilib., 2004, 224, 73-81; A. Z. Panagiotopoulos, J. Phys.: Condens. Matter, 2000, 12, R25-R52; G. C. Boulougouris, J. R. Errington, I. G. Economou, A. Z. Panagiotopoulos and D. N. Theodorou, J. Phys. Chem. B, 2000, 104, 4958-4963; R. J. Sadus, J. Phys. Chem. B, 1997, 101, 3834-3838; J. I. Siepmann, Adv. Chem. Phys., 1999, 105, 443-460.
13. Example references are: M. G. AhunBay, S. Kranias, V. Lachet and P. Ungerer, Fluid Phase Equilib., 2004, 224, 73-81; A. Z. Panagiotopoulos, J. Phys.: Condens. Matter, 2000, 12, R25-R52; G. C. Boulougouris, J. R. Errington, I. G. Economou, A. Z. Panagiotopoulos and D. N. Theodorou, J. Phys. Chem. B, 2000, 104, 4958-4963; R. J. Sadus, J. Phys. Chem. B, 1997, 101, 3834-3838; J. I. Siepmann, Adv. Chem. Phys., 1999, 105, 443-460.
14. Example references are: M. G. AhunBay, S. Kranias, V. Lachet and P. Ungerer, Fluid Phase Equilib., 2004, 224, 73-81; A. Z. Panagiotopoulos, J. Phys.: Condens. Matter, 2000, 12, R25-R52; G. C. Boulougouris, J. R. Errington, I. G. Economou, A. Z. Panagiotopoulos and D. N. Theodorou, J. Phys. Chem. B, 2000, 104, 4958-4963; R. J. Sadus, J. Phys. Chem. B, 1997, 101, 3834-3838; J. I. Siepmann, Adv. Chem. Phys., 1999, 105, 443-460.
15. m is the molar volume and ln(vp) refers to natural logarithm.
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25. All software used in this report like Insight II, Cerius2 and DISCOVER are products of Accelrys Inc., 9685 Scranton Road, San Diego 92121, CA, USA.
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30. For a parameter description see the Cerius2-QSAR+ software manual or the Accelrys web page; Todeschini et al., Handbook of molecular descriptors, Wiley-VCH, Weinheim, 2000.
31. CRC Handbook of Chemistry and Physics, 82nd edn., 2001-2002.
32. The 40 molecules in the test set were: acetic acid, acetone, acetonitrile, acetophenone, C8-aldehyde, amyl butyrate, benzene, benzyl benzoate, n-butanol, iso-butanol, sec-butanol, chloroform, dichloromethane, diethyl phthalate, diethyl ether, dimethyl benzyl carbinyl acetate (dmbca), fixolide, florhydral, dioxanc, ethanol, ethyl acetate, phenethyl acetate, methyl salicylate, γ-ionone, hedione, phenethyl alcohol, thujone, eugenol, linalyl acetate, musk ambrette, glycerol, hexane, isopentane, octene, propanol, propylene, propylene glycol, m-xylene, p-xylene and toluene.
33. m is calculated by dividing the average volume of an amorphous box of molecules after a large MD (with NPT protocol and P = 0), by the number of molecules in the simulation box.
34. The list of molecules with Hansen's solubility parameters' used in this paper: methanol, acetonitrile, ethanol, acetone, acetamide, acetic acid, isopentane, butanol, diethyl ether, propylene glycol, benzene, crotonic acid, hexane, dioxane, ethyl acetate, glycerol, toluene, phenol, benzaldehyde, benzyl alcohol, anisole, octene, indole, acetophenone, benzoic acid, acetanilide, methyl benzoate, anethole, benzophenone, diethyl phthalate and stearic acid.