virtualchemistry.org - GROMACS Molecule Database

Summary

IUPAC name methyl 2-chlorobutanoate
Synonyms 26464-32-4, InChI=1S/C5H9ClO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3, methyl-2-chlorobutanoate, methyl-2-chlorobutanoat
CAS number 26464-32-4
ChemSpider ID 110012
PubChem ID 123415
Molecular weight 136.576 Da
Formula C₅H₉ClO₂
Multiplicity 1
Point group C₁
Symmetry number 1
Rotatable bonds 3
StdInChi InChI=1S/C5H9ClO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3

Liquid properties

Property Unit T (K) Experiment GAFF-ESP-2012 OPLS CGenFF COSMO-RS kowwin GAFF-ESP XlogP3
log k_OW 298.15 1.70¹

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 298.15 386.82² 373.95³
E-scaled kJ/mol 298.15 385.63³
ΔH_form kJ/mol 0 -461.3² -451.0² -445.2² -457.7²
ΔH_form kJ/mol 298.15 -491.3² -481.0² -473.8² -486.4²
ΔG_form kJ/mol 298.15 -332.2² -321.9² -318.0² -330.5²
ΔS_form J/mol K 298.15 -533.6² -533.6² -522.5² -522.6²
S⁰ J/mol K 298.15 399.85² 399.85² 410.97² 410.83² 405.44³
S⁰-scaled J/mol K 298.15 401.65³
ZPE kJ/mol 298.15 361.3² 348.9³
ZPE-scaled kJ/mol 298.15 361.1³
C_V J/mol K 298.15 127.3² 127.3² 136.1² 136.2² 136.8³
C_V-scaled J/mol K 298.15 133.4³
α_aniso Å³ 298.15 2.79⁴ 2.81⁴ 2.79⁴
α_xx Å³ 298.15 14.39² 14.32⁴ 14.35⁴ 14.33⁴
α_yy Å³ 298.15 12.04² 12.43⁴ 12.43⁴ 12.43⁴
α_zz Å³ 298.15 11.45² 11.72⁴ 11.72⁴ 11.71⁴
μ_xx D 298.15 0.35² 0.35⁴ 0.36⁴ 0.36⁴
μ_yy D 298.15 -1.98² -1.99⁴ -1.97⁴ -1.99⁴
μ_zz D 298.15 -1.29² -1.30⁴ -1.31⁴ -1.30⁴
θ_xx Buckingham 298.15 4.66² 7.13⁴ 7.12⁴ 7.21⁴
θ_yy Buckingham 298.15 -0.16² -0.65⁴ -0.58⁴ -0.65⁴
θ_zz Buckingham 298.15 -2.41² -6.49⁴ -6.54⁴ -6.56⁴

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