virtualchemistry.org - GROMACS Molecule Database

Summary

IUPAC name (2E)-4-ethylhex-2-ene
Synonyms 19781-63-6, InChI=1S/C8H16/c1-4-7-8(5-2)6-3/h4,7-8H,5-6H2,1-3H3/b7-4+, (2E)-4-ethyl-2-hexene, (E)-4-ethylhex-2-ene, trans-4-ethyl-2-hexene, 4-ethyl-trans-2-hexene, 2E-4-ethylhex-2-ene, 2E-4-ethylhex-2-en
CAS number 19781-63-6
ChemSpider ID 4509527
ChemSpider ID NA
Molecular weight 112.2126 Da
Formula C₈H₁₆
Multiplicity 1
Point group C₁
Symmetry number 1
Rotatable bonds 3
StdInChi InChI=1S/C8H16/c1-4-7-8(5-2)6-3/h4,7-8H,5-6H2,1-3H3/b7-4+

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 298.15 608.52¹ 587.77²
E-scaled kJ/mol 298.15 606.59²
ΔH_form kJ/mol 0 -56.9¹ -60.7¹ -59.3¹ -48.6¹
ΔH_form kJ/mol 298.15 -81.1³ -103.8¹ -107.5¹ -104.7¹ -94.0¹
ΔG_form kJ/mol 298.15 99.4¹ 95.6¹ 95.6¹ 106.2¹
ΔS_form J/mol K 298.15 -681.4¹ -681.4¹ -671.7¹ -671.2¹
S⁰ J/mol K 298.15 409.95¹ 409.95¹ 419.64¹ 420.14¹ 428.83²
S⁰-scaled J/mol K 298.15 423.91²
ZPE kJ/mol 298.15 580.2¹ 558.0²
ZPE-scaled kJ/mol 298.15 577.6²
C_V J/mol K 298.15 150.1¹ 150.1¹ 161.0¹ 161.0¹ 170.2²
C_V-scaled J/mol K 298.15 165.4²
α_aniso Å³ 298.15 3.33⁴ 3.34⁴ 3.33⁴
α_xx Å³ 298.15 14.65¹ 15.11⁴ 15.12⁴ 15.11⁴
α_yy Å³ 298.15 16.02¹ 15.17⁴ 15.17⁴ 15.16⁴
α_zz Å³ 298.15 15.20¹ 17.11⁴ 17.11⁴ 17.10⁴
μ_xx D 298.15 0.05¹ 0.08⁴ 0.09⁴ 0.08⁴
μ_yy D 298.15 0.05¹ 0.07⁴ 0.07⁴ 0.07⁴
μ_zz D 298.15 ¹ ⁴ ⁴ ⁴
θ_xx Buckingham 298.15 1.00¹ 1.59⁴ 1.53⁴ 1.53⁴
θ_yy Buckingham 298.15 1.24¹ 1.92⁴ 1.85⁴ 1.85⁴
θ_zz Buckingham 298.15 -2.28¹ -3.51⁴ -3.38⁴ -3.38⁴

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
C. L. Yaws Yaws' Handbook of Thermodynamic Properties for Hydrocarbons and Chemicals, Knovel (2009).
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