virtualchemistry.org - GROMACS Molecule Database

Summary

IUPAC name 2-chlorobutan-1-ol
Synonyms 26106-95-6, InChI=1S/C4H9ClO/c1-2-4(5)3-6/h4,6H,2-3H2,1H
CAS number 26106-95-6
ChemSpider ID 13199572
ChemSpider ID NA
Molecular weight 108.566 Da
Formula C₄H₉ClO
Multiplicity 1
Point group C₁
Symmetry number 1
Rotatable bonds 2
StdInChi InChI=1S/C4H9ClO/c1-2-4(5)3-6/h4,6H,2-3H2,1H3

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 298.15 355.67¹ 345.95²
E-scaled kJ/mol 298.15 356.92²
ΔH_form kJ/mol 0 -291.6¹ -285.1¹ -281.6¹ -290.2¹
ΔH_form kJ/mol 298.15 -321.0¹ -314.6¹ -310.0¹ -318.6¹
ΔG_form kJ/mol 298.15 -180.5¹ -174.0¹ -171.5¹ -180.1¹
ΔS_form J/mol K 298.15 -471.5¹ -471.5¹ -464.6¹ -464.6¹
S⁰ J/mol K 298.15 353.67¹ 353.67¹ 360.50¹ 360.50¹ 357.00²
S⁰-scaled J/mol K 298.15 354.08²
ZPE kJ/mol 298.15 335.3¹ 326.0²
ZPE-scaled kJ/mol 298.15 337.5²
C_V J/mol K 298.15 104.3¹ 104.3¹ 111.5¹ 111.4¹ 111.4²
C_V-scaled J/mol K 298.15 108.3²
α_aniso Å³ 298.15 2.32³ 2.34³ 2.33³
α_xx Å³ 298.15 11.53¹ 12.36³ 12.38³ 12.37³
α_yy Å³ 298.15 11.15¹ 10.27³ 10.29³ 10.28³
α_zz Å³ 298.15 9.24¹ 9.88³ 9.88³ 9.88³
μ_xx D 298.15 1.34¹ 1.36³ 1.35³ 1.35³
μ_yy D 298.15 -2.78¹ -2.83³ -2.81³ -2.83³
μ_zz D 298.15 1.04¹ 1.06³ 1.06³ 1.07³
θ_xx Buckingham 298.15 -3.33¹ -4.68³ -4.66³ -4.57³
θ_yy Buckingham 298.15 -0.61¹ -1.06³ -0.97³ -1.05³
θ_zz Buckingham 298.15 3.03¹ 5.74³ 5.63³ 5.62³

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
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