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Summary
longprop
| IUPAC name | [(2S)-oxolan-2-yl]methanol | | | | Synonyms | 97-99-4, InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2/t5-/m0/s1, tetrahydrofurfuryl alcohol, tetrahydrofurfuryl-alcohol, tetrahydrofurfuryl-alcoho | | CAS number | 97-99-4 | | ChemSpider ID | 553134 | | ChemSpider ID | NA | | Molecular weight | 102.131 Da | | Formula | C5H10O2 | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 1 | | StdInChi | InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2/t5-/m0/s1 |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
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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 |
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| E | kJ/mol | 298.15 | | | | 412.241 | | | | | | 401.792 | | | | | | | E-scaled | kJ/mol | 298.15 | | | | | | | | | | 414.712 | | | | | | | ΔHform | kJ/mol | 0 | | -351.51 | -346.71 | -343.21 | -349.61 | | | | | | | | | | | | ΔHform | kJ/mol | 298.15 | -369.23 | -387.81 | -383.01 | -378.51 | -384.91 | | | | | | | | | | | | | | -356.64 | | | | | | | | | | | | | | | | | | -369.15 | | | | | | | | | | | | | | | | | | -369.0±6.36 | | | | | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | -216.03 | -225.51 | -220.71 | -217.81 | -224.41 | | | | | | | | | | | | ΔSform | J/mol K | 298.15 | 0.03 | -544.31 | -544.31 | -539.31 | -538.31 | | | | | | | | | | | | S0 | J/mol K | 298.15 | 0.373 | 342.981 | 342.981 | 347.941 | 348.941 | | | | | 358.662 | | | | | | | | | 373.424 | | | | | | | | | | | | | | | | S0-scaled | J/mol K | 298.15 | | | | | | | | | | 355.732 | | | | | | | ZPE | kJ/mol | 298.15 | | | | 393.81 | | | | | | 382.22 | | | | | | | ZPE-scaled | kJ/mol | 298.15 | | | | | | | | | | 395.52 | | | | | | | CV | J/mol K | 298.15 | 131.3±2.67 | 98.71 | 98.71 | 107.61 | 107.71 | | | | | 112.12 | | | | | | | CV-scaled | J/mol K | 298.15 | | | | | | | | | | 108.42 | | | | | |
References
- 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
- R. L. Rowley and W. V. Wilding and J. L. Oscarson and Y. Yang and N. F. Giles Data Compilation of Pure Chemical Properties (Design Institute for Physical Properties, American Institute for Chemical Engineering, New York (2012).
- C. L. Yaws Yaws' Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals, Knovel (2009).
- D. R. Lide CRC Handbook of Chemistry and Physics 90th edition, CRC Press: Cleveland, Ohio (2009).
- Knovel Knovel Critical Tables (2nd Edition), Knovel (2008).
- Mohammad M. Ghahremanpour and Paul J. van Maaren and Jonas C. Ditz and Roland Lindh and David van der Spoel Large-Scale Calculations of Gas Phase Thermochemistry: Enthalpy of Formation, Standard Entropy and Heat Capacity, J. Chem. Phys. 145, 114305 (2016). DOI
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