|
|
Summary
longprop
| IUPAC name | {[}(2S)-2-ethylhexyl] acetate | | | | Synonyms | 103-09-3, InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1, 2-ethylhexyl acetate, 2-ethylhexyl-acetate, 2-ethylhexyl-acetat | | CAS number | 103-09-3 | | ChemSpider ID | 7353 | | ChemSpider ID | NA | | Molecular weight | 172.264 Da | | Formula | C10H20O2 | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 7 | | StdInChi | InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1 |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
|---|
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 | | | | 796.651 | | | | | | | | | | | | | ΔHform | kJ/mol | 0 | | -525.41 | -520.81 | -514.51 | -513.71 | | | | | | | | | | | | ΔHform | kJ/mol | 298.15 | -570.02 | -588.31 | -583.61 | -575.11 | -574.31 | | | | | | | | | | | | | | -547.13 | | | | | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | -283.02 | -275.61 | -271.01 | -268.51 | -267.91 | | | | | | | | | | | | ΔSform | J/mol K | 298.15 | 0.02 | -1048.61 | -1048.61 | -1028.31 | -1027.51 | | | | | | | | | | | | S0 | J/mol K | 298.15 | 0.612 | 520.731 | 520.731 | 541.091 | 541.811 | | | | | | | | | | | | | | 606.753 | | | | | | | | | | | | | | | | CV | J/mol K | 298.15 | 243.2±4.94 | 211.41 | 211.41 | 227.01 | 226.91 | | | | | | | | | | |
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
- 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).
- 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
|
