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Summary
longprop
| IUPAC name | dimethyl hydrogen phosphite | | | | Synonyms | 96-36-6, InChI=1S/C2H7O3P/c1-4-6(3)5-2/h3H,1-2H3, phosphorous acid, dimethyl ester, dimethyl-hydrogen-phosphite, dimethyl-hydrogen-phosphit | | CAS number | 96-36-6 | | ChemSpider ID | 85582 | | ChemSpider ID | NA | | Molecular weight | 110.049 Da | | Formula | C2H7O3P | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 2 | | StdInChi | InChI=1S/C2H7O3P/c1-4-6(3)5-2/h3H,1-2H3 |
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 | | | | 285.101 | | | | | | | | | | | | | ΔHform | kJ/mol | 0 | | -688.01 | -685.71 | -689.81 | -702.11 | | | | | | | | | | | | ΔHform | kJ/mol | 298.15 | | -713.71 | -711.41 | -714.51 | -726.71 | | | | | | | | | | | | ΔGform | kJ/mol | 298.15 | | -581.91 | -579.51 | -585.31 | -597.51 | | | | | | | | | | | | ΔSform | J/mol K | 298.15 | | -442.11 | -442.11 | -433.41 | -433.61 | | | | | | | | | | | | S0 | J/mol K | 298.15 | | 375.581 | 375.581 | 384.251 | 384.061 | | | | | | | | | | | | ZPE | kJ/mol | 298.15 | | | | 262.11 | | | | | | | | | | | | | CV | J/mol K | 298.15 | | 110.21 | 110.21 | 116.21 | 117.31 | | | | | | | | | | | | αaniso | ų | 298.15 | | | | | | | | | | | | | 1.602 | 1.672 | 1.582 | | αxx | ų | 298.15 | | | | | | | | 11.491 | | | | | 10.722 | 10.782 | 10.682 | | αyy | ų | 298.15 | | | | | | | | 10.061 | | | | | 9.552 | 9.532 | 9.512 | | αzz | ų | 298.15 | | | | | | | | 8.391 | | | | | 8.912 | 8.892 | 8.892 | | μxx | D | 298.15 | | | | | | | | 0.431 | | | | | 0.432 | 0.432 | 0.432 | | μyy | D | 298.15 | | | | | | | | -0.391 | | | | | -0.392 | -0.422 | -0.452 | | μzz | D | 298.15 | | | | | | | | 1.681 | | | | | 1.682 | 1.662 | 1.622 | | θxx | Buckingham | 298.15 | | | | | | | | 3.351 | | | | | 4.462 | 4.822 | 5.132 | | θyy | Buckingham | 298.15 | | | | | | | | 2.151 | | | | | 3.222 | 3.122 | 3.242 | | θzz | Buckingham | 298.15 | | | | | | | | -5.381 | | | | | -7.682 | -7.942 | -8.372 |
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
- 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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