Summary

IUPAC name1,4-oxathiane
Synonyms15980-15-1, InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2, 14-oxathiane, 14-oxathian
CAS number15980-15-1
ChemSpider ID25685
PubChem ID27596
Molecular weight104.17 Da
FormulaC4H8OS
Multiplicity1
Point groupC1
Symmetry number1
Rotatable bondsNA
StdInChiInChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2


Liquid properties

PropertyUnitT (K)ExperimentGAFF-ESP-2012OPLSCGenFFCOSMO-RSkowwinGAFF-ESPXlogP3
log kOW298.150.501

Flexible models Hydrogen constrained All bonds constrained.


Gas properties

PropertyUnitT (K)ExperimentG2G3G4CBS-QB3W1BDW1UB3LYP/aug-cc-pVTZBSCGenFFGAFF-BCC-2018GAFF-ESP-2018AXppAXpgAXps
EkJ/mol298.15326.292311.443
E-scaledkJ/mol298.15321.353
ΔHformkJ/mol0-113.22-111.02-110.82-116.72
ΔHformkJ/mol298.15-142.72-140.52-139.22-145.12
ΔGformkJ/mol298.15-35.62-33.42-34.12-40.02
ΔSformJ/mol K298.15-359.42-359.42-352.62-352.52
S0J/mol K298.15320.902320.902327.692327.852326.623
S0-scaledJ/mol K298.15324.213
ZPEkJ/mol298.15310.42295.33
ZPE-scaledkJ/mol298.15305.63
CVJ/mol K298.1584.0284.0292.5292.6296.73
CV-scaledJ/mol K298.1593.43
αanisoų298.151.2441.2541.254


References

  1. 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).
  2. 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
  3. 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
  4. 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