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- W2980965655 endingPage "5647" @default.
- W2980965655 startingPage "5630" @default.
- W2980965655 abstract "The accuracy of experimental data on enthalpies of formation and vaporization of aliphatic amines (primary, secondary, and tertiary amines, di-, tri-, and tetramines, and cycloalkylamines) was assessed by theoretical calculations. The gas-phase enthalpies of formation were calculated using the Gaussian 4 (G4) method combined with isodesmic reactions. Three amines, CH3NH2, CH3NHCH3, and (CH3)3N, were used as the main reference species in the isodesmic reactions; their experimental enthalpies of formation were recently revisited in the Active Thermochemical Tables. The enthalpies of vaporization were estimated by three group additivity and molecular electrostatic potential models and then were used to calculate the enthalpies of formation in the liquid state. When the deviations of experimental values from those provided by the theoretical methods were analyzed, a set of accurate and consistent values of enthalpy of formation of aliphatic amines was recommended for use in thermochemical calculations and as benchmarks for theoretical chemistry." @default.
- W2980965655 created "2019-10-25" @default.
- W2980965655 creator A5031748834 @default.
- W2980965655 creator A5047186111 @default.
- W2980965655 creator A5080595363 @default.
- W2980965655 date "2019-10-14" @default.
- W2980965655 modified "2023-10-17" @default.
- W2980965655 title "Aliphatic Amines: A Critical Analysis of the Experimental Enthalpies of Formation by Comparison with Theoretical Calculations" @default.
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- W2980965655 doi "https://doi.org/10.1021/acs.jced.9b00680" @default.
- W2980965655 hasPublicationYear "2019" @default.
- W2980965655 type Work @default.