A method to estimate the enthalpy of formation of organic compounds with chemical accuracy

Fluid Phase Equilibria

Volumn 348, Issue 1, 2013, Pages 23-32

  Hukkerikar, Amol S ^a   Meier, Robert J ^b   Sin, Gürkan ^a   Gani, Rafiqul ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b DSM RESOLVE   (Netherlands)

Author keywords

Benson method; Chemical accuracy; Enthalpy of formation; Group contribution method; Quantum mechanical method

Indexed keywords

CHEMICAL ANALYSIS; ENTHALPY; FORECASTING; GASES; ORGANIC COMPOUNDS; QUANTUM THEORY; STRUCTURAL PROPERTIES;

AVERAGE ABSOLUTE ERROR; BENSON METHOD; ENTHALPY OF FORMATION; GROUP CONTRIBUTION METHOD; MOLECULAR STRUCTURAL; MULTIFUNCTIONAL COMPOUNDS; QUANTUM MECHANICAL METHOD; STRUCTURAL INFORMATION;

CHEMICAL COMPOUNDS;

EID: 84883275151     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2013.03.018     Document Type: Article

References (31)

1. V. Van Speybroeck, R. Gani, R.J. Meier, Chem. Soc. Rev. 39 (2010) 1764-1779.
2. K.A. Peterson, D. Feller, D.A. Dixon, Theor. Chem. Acc. 131 (2012) 1079-1098.
3. B. Chan, J. Deng, L. Radom, J. Chem. Theor. Comput. 7 (2011) 112-120.
4. A. Karton, S. Dalon, J.M.L. Martin, Chem. Phys. Lett. 510 (2011) 165-178.
5. K.G. Joback, R.C. Reid, Chem. Eng. Commun. 57 (1987) 233-243.
6. L. Constantinou, R. Gani, AIChE J. 40 (1994) 1697-1710.
7. J. Marrero, R. Gani, Fluid Phase Equilibr. 183-184 (2001) 183-208.
8. S.W. Benson, F.R. Cruickshank, D.M. Golden, G.R. Haugen, H.E. O'Neal, A.S. Rodgers, R. Shaw, R. Walsh, Chem. Rev. 69 (1968) 279-324.
9. N. Cohen, S. Benson, Chem. Rev. 93 (1993) 2419-2438.
10. E.S. Domalski, E.D. Hearing, J. Phys. Chem. Ref. Data 22 (1993) 805-1159.
11. T. Nielsen, J. Abildskov, P. Harper, I. Papaeconomou, R. Gani, J. Chem. Eng. Data 46 (2001) 1041-1044.
12. A. Hukkerikar, B. Sarup, A. Ten Kate, J. Abildskov, G. Sin, R. Gani, Fluid Phase Equilibr. 321 (2012) 25-43.
13. A. Hukkerikar, S. Kalakul, B. Sarup, D.M. Young, G. Sin, R. Gani, J. Chem. Inform. Model. 52 (2012) 2823-2839.
14. R. Gani, P.M. Harper, M. Hostrup, Ind. Eng. Chem. Res. 44 (2005) 7262-7269.
15. G. Seber, C. Wild, Nonlinear Regression, Wiley, New York, 1989.
16. G. Sin, A.S. Meyer, K.V. Gernaey, Comput. Chem. Eng. 34 (2010) 1385-1392.
17. G.S. Parks, T.J. West, B.F. Naylor, P.S. Fujii, L.A. McClaine, J. Am. Chem. Soc. 68 (1946) 2524-2527.
18. M.V. Roux, M. Temprado, J.S. Chickos, Y. Nagano, J. Phys. Chem. Ref. Data 37 (2008) 1855-1996.
19. Y. Nagano, J. Chem. Thermodyn. 34 (2002) 377-383.
20. M. Frenkel, R.D. Chirico, V. Diky, X. Yan, Q. Dong, C.D. Muzny, J. Chem. Inform. Model. 45 (2005) 816-838.
21. NIST Chemistry WebBook, http://webbook.nist.gov (retrieved March 18, 2013).
22. CHETAH - ASTM Computer Program for Chemical Thermodynamic and Energy Release Evaluation-CHETAH Version 9.0, http://www.normas.com/ASTM/COMPs/CHETAH-9-0.html (accessed 18.03.13).
23. M.P. Repasky, J. Chandrasekhar, W.L. Jorgensen, J. Comput. Chem. 23 (2002) 1601-1622.
24. J.C. Slater, Phys. Rev. 81 (1951) 385-390.
25. L.A. Curtiss, K. Raghavchari, G.W. Trucks, J.A. Pople, J. Chem. Phys. 94 (1991) 7221-7230.
26. L.A. Curtiss, K. Raghavchari, G.W. Trucks, P.C. Redfern, V. Rassolov, J.A. Pople, J. Chem. Phys. 109 (1998) 7764-7776.
27. J.M.L. Martin, G. Oliveira, J. Chem. Phys. 111 (1993) 1843-1856.
28. A.D. Boese, M. Oren, O. Atasoylu, J.M.L. Martin, M. Kállay, J. Chem. Phys. 120 (2004) 4129-4141.
29. J.W. Kang, J. Abildskov, R. Gani, J. Cobas, Ind. Eng. Chem. Res. 41 (2002) 3260-3273.
30. J.S. Chickos, W.E. Acree Jr., Thermochim. Acta 495 (2009) 5-13.
31. J.S. Chickos, W.E. Acree Jr., J.F. Liebman, Computational thermochemistry, prediction and estimation of molecular thermodynamics, in: D. Frurip, K.K. Irikura (Eds.), ACS Symposium Series, 677, ACS, Washington, DC, 1998, pp. 63-93.