Henry's law constant of organic compounds in water from a group contribution model with multipole corrections

Chemical Engineering Science

Volumn 57, Issue 14, 2002, Pages 2727-2733

  Lin, Shiang Tai ^a   Sandler, Stanley I ^a  

^a University of Delaware   (United States)

Author keywords

Environment; Group contribution; Henry's law constant; Phase equilibria; Proximity effects; Quantum chemistry

Indexed keywords

ELECTROSTATICS; MOLECULES; QUANTUM THEORY; WATER;

COMPLEX MOLECULES;

ORGANIC COMPOUNDS;

ORGANIC COMPOUND;

ORGANIC COMPOUND;

DIPOLE; ELECTRICITY; MODEL; MOLECULE; QUANTUM MECHANICS;

EID: 0037194072     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2509(02)00157-4     Document Type: Article

References (21)

1. Hydrogen-bonding .34. The factors that influence the solubility of gases and vapors in water at 298 K, and a new method for its determination
2. Henry's law constants for a diverse set of organic chemicals: Experimental determination and comparison of estimation methods
3. Comparison of predictive methods for Henrys law coefficients of organic chemicals
4. The intrinsic hydrophilic character of organic compounds. Correlations in terms of structural contributions
5. Theory of solutions of molecules containing widely separated charges with special application to zwitterions
6. Infinite dilution activity coefficients from ab initio solvation calculations
7. Multipole corrections to account for structure and proximity effects in group contribution methods: Octanol-water partition coefficients
8. Bond contribution method for estimating Henrys law constants
9. Electronic population analysis on LCAO-MO molecular wave functions I
10. Predicting Henry's law constant and the effect of temperature on Henry's law constant
11. QSAR model for predicting Henrys constant
12. Estimation of molecular linear free energy relationship descriptors by a group contribution approach. 2. Prediction of partition coefficients
13. Estimation of molecular linear free energy relation descriptors using a group contribution approach
14. Quantum chemical approach to dielectric solvent effects in molecular liquids
15. Unusual chemical thermodynamics