virtualchemistry.org - GROMACS Molecule Database

Summary

IUPAC name dimethyl(pentyl)azanium
Synonyms InChI=1S/C7H18N/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3/q+1, 1-butyltrimethylammonium, N,N,N-trimethyl-1-butanaminium, butyl-trimethylammonium, butyl-trimethylammoniu
CAS number NA
ChemSpider ID 22809
PubChem ID 151478
Molecular weight 116.224 Da
Formula C₇H₁₈N⁺
Multiplicity 1
Point group C₁
Symmetry number 1
Rotatable bonds 4
StdInChi InChI=1S/C7H18N/c1-5-6-7-8(2,3)4/h5-7H2,1-4H3/q+1

Liquid properties

Property Unit T (K) Experiment GAFF-ESP-2012 OPLS CGenFF COSMO-RS kowwin GAFF-ESP XlogP3
log k_OW 298.15 2.10¹

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 298.15 680.79² 657.75³
E-scaled kJ/mol 298.15 679.07³
ΔH_form kJ/mol 0 499.7² 506.3² 508.6² 512.0²
ΔH_form kJ/mol 298.15 440.8² 447.4² 451.5² 454.8²
ΔG_form kJ/mol 298.15 710.7² 717.4² 718.2² 721.6²
ΔS_form J/mol K 298.15 -905.5² -905.5² -894.4² -894.6²
S⁰ J/mol K 298.15 406.64² 406.64² 417.72² 417.47² 406.41³
S⁰-scaled J/mol K 298.15 401.63³
ZPE kJ/mol 298.15 652.5² 630.4³
ZPE-scaled kJ/mol 298.15 652.4³
C_V J/mol K 298.15 154.1² 154.1² 166.4² 166.5² 166.5³
C_V-scaled J/mol K 298.15 161.2³
α_aniso Å³ 298.15 4.09⁴ 4.08⁴ 4.07⁴
α_xx Å³ 298.15 15.84² 18.53⁴ 18.52⁴ 18.51⁴
α_yy Å³ 298.15 12.42² 14.51⁴ 14.51⁴ 14.51⁴
α_zz Å³ 298.15 12.09² 14.37⁴ 14.37⁴ 14.37⁴
μ_xx D 298.15 -5.05² -5.02⁴ -5.00⁴ -5.01⁴
μ_yy D 298.15 -0.05² -0.05⁴ -0.06⁴ -0.06⁴
μ_zz D 298.15 ² ⁴ ⁴ ⁴
θ_xx Buckingham 298.15 10.21² 14.95⁴ 15.10⁴ 15.12⁴
θ_yy Buckingham 298.15 -5.39² -7.29⁴ -7.26⁴ -7.31⁴
θ_zz Buckingham 298.15 -4.81² -7.66⁴ -7.83⁴ -7.81⁴

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