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Summary
longprop
| IUPAC name | N-butylacetamide | | | | Synonyms | 1119-49-9, InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8 | | CAS number | 1119-49-9 | | ChemSpider ID | 55205 | | PubChem ID | 61265 | | Molecular weight | 115.173 Da | | Formula | C6H13NO | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 3 | | StdInChi | InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8) |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
|---|
| log kOW | | 298.15 | | | | | | | | 1.001 |
Flexible models Hydrogen constrained All bonds constrained.
Gas properties
| Property | Unit | T (K) | Experiment | G2 | G3 | G4 | CBS-QB3 | W1BD | W1U | B3LYP/aug-cc-pVTZ | BS | CGenFF | GAFF-BCC-2018 | GAFF-ESP-2018 | AXpp | AXpg | AXps |
|---|
| E | kJ/mol | 298.15 | | | | 518.572 | | | | | | 499.273 | | | | | | | E-scaled | kJ/mol | 298.15 | | | | | | | | | | 515.203 | | | | | | | ΔHform | kJ/mol | 0 | | -272.62 | -268.72 | -265.12 | -265.72 | | | | | | | | | | | | ΔHform | kJ/mol | 298.15 | -305.94 | -314.02 | -310.12 | -305.12 | -305.92 | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | | -116.32 | -112.42 | -112.32 | -111.42 | | | | | | | | | | | | ΔSform | J/mol K | 298.15 | | -663.12 | -663.12 | -646.72 | -652.32 | | | | | | | | | | | | S0 | J/mol K | 298.15 | | 419.122 | 419.122 | 435.562 | 429.932 | | | | | 419.133 | | | | | | | S0-scaled | J/mol K | 298.15 | | | | | | | | | | 414.883 | | | | | | | ZPE | kJ/mol | 298.15 | | | | 491.12 | | | | | | 472.23 | | | | | | | ZPE-scaled | kJ/mol | 298.15 | | | | | | | | | | 488.73 | | | | | | | CV | J/mol K | 298.15 | | 139.32 | 139.32 | 148.72 | 148.62 | | | | | 150.83 | | | | | | | CV-scaled | J/mol K | 298.15 | | | | | | | | | | 146.43 | | | | | | | αaniso | ų | 298.15 | | | | | | | | | | | | | 4.165 | 4.175 | 4.165 | | αxx | ų | 298.15 | | | | | | | | 16.342 | | | | | 16.325 | 16.335 | 16.315 | | αyy | ų | 298.15 | | | | | | | | 12.252 | | | | | 12.305 | 12.305 | 12.305 | | αzz | ų | 298.15 | | | | | | | | 11.382 | | | | | 12.355 | 12.345 | 12.345 | | μxx | D | 298.15 | | | | | | | | -0.372 | | | | | -0.365 | -0.365 | -0.375 | | μyy | D | 298.15 | | | | | | | | -3.242 | | | | | -3.165 | -3.145 | -3.155 | | μzz | D | 298.15 | | | | | | | | 1.752 | | | | | 1.715 | 1.715 | 1.715 | | θxx | Buckingham | 298.15 | | | | | | | | 3.382 | | | | | 4.715 | 4.925 | 4.925 | | θyy | Buckingham | 298.15 | | | | | | | | -0.532 | | | | | -1.905 | -2.055 | -2.015 | | θzz | Buckingham | 298.15 | | | | | | | | -0.122 | | | | | -2.825 | -2.875 | -2.915 |
References
- T. Cheng and Y. Zhao and X. Li and F. Lin and Y. Xu and X. Zhang and Y. Li and R. Wang and L. Lai Computation of octanol- water partition coefficients by guiding an additive model with knowledge., J. Chem. Inf. Model. 47, 2140-2148 (2007).
- Mohammad M. Ghahremanpour and Paul J. van Maaren and David van der Spoel The Alexandria Library: A Quantum-Chemical Database of Molecular Properties for Force Field Development, Sci. Data 5, 180062 (2018). DOI
- David van der Spoel and Mohammad M. Ghahremanpour and Justin Lemkul Small Molecule Thermochemistry: A Tool For Empirical Force Field Development, J. Phys. Chem. A 122, 8982–8988 (2018). DOI
- D. R. Lide CRC Handbook of Chemistry and Physics 90th edition, CRC Press: Cleveland, Ohio (2009).
- Mohammad Mehdi Ghahremanpour and Paul J. van Maaren and Carl Caleman and Geoffrey R. Hutchison and David van der Spoel Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields, J. Chem. Theory Comput. 14, 5553-5566 (2018). DOI
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