Summary
IUPAC name | 1,4-oxathiane | ||
Synonyms | 15980-15-1, InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2, 14-oxathiane, 14-oxathian | ||
CAS number | 15980-15-1 | ||
ChemSpider ID | 25685 | ||
PubChem ID | 27596 | ||
Molecular weight | 104.17 Da | ||
Formula | C4H8OS | ||
Multiplicity | 1 | ||
Point group | C1 | ||
Symmetry number | 1 | ||
Rotatable bonds | NA | ||
StdInChi | InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2 |
Liquid properties
Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
---|---|---|---|---|---|---|---|---|---|---|
log kOW | 298.15 | 0.501 |
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 | 326.292 | 311.443 | |||||||||||||
E-scaled | kJ/mol | 298.15 | 321.353 | ||||||||||||||
ΔHform | kJ/mol | 0 | -113.22 | -111.02 | -110.82 | -116.72 | |||||||||||
ΔHform | kJ/mol | 298.15 | -142.72 | -140.52 | -139.22 | -145.12 | |||||||||||
ΔGform | kJ/mol | 298.15 | -35.62 | -33.42 | -34.12 | -40.02 | |||||||||||
ΔSform | J/mol K | 298.15 | -359.42 | -359.42 | -352.62 | -352.52 | |||||||||||
S0 | J/mol K | 298.15 | 320.902 | 320.902 | 327.692 | 327.852 | 326.623 | ||||||||||
S0-scaled | J/mol K | 298.15 | 324.213 | ||||||||||||||
ZPE | kJ/mol | 298.15 | 310.42 | 295.33 | |||||||||||||
ZPE-scaled | kJ/mol | 298.15 | 305.63 | ||||||||||||||
CV | J/mol K | 298.15 | 84.02 | 84.02 | 92.52 | 92.62 | 96.73 | ||||||||||
CV-scaled | J/mol K | 298.15 | 93.43 | ||||||||||||||
αaniso | ų | 298.15 | 1.244 | 1.254 | 1.254 |
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
- 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