virtualchemistry.org - GROMACS Molecule Database

Summary

IUPAC name 2,3,4-trimethylpent-1-ene
Synonyms 565-76-4, InChI=1S/C8H16/c1-6(2)8(5)7(3)4/h7-8H,1H2,2-5H3, 2,3,4-trimethyl-1-pentene, 234-trimethylpent-1-ene, 234-trimethylpent-1-en
CAS number 565-76-4
ChemSpider ID 55079
PubChem ID 61131
Molecular weight 112.2126 Da
Formula C₈H₁₆
Multiplicity 1
Point group C₁
Symmetry number 1
Rotatable bonds 2
StdInChi InChI=1S/C8H16/c1-6(2)8(5)7(3)4/h7-8H,1H2,2-5H3

Liquid properties

Property Unit T (K) Experiment GAFF-ESP-2012 OPLS CGenFF COSMO-RS kowwin GAFF-ESP XlogP3
log k_OW 298.15 4.60¹ 3.60²
4.48³

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 298.15 607.86⁴ 591.50⁵
E-scaled kJ/mol 298.15 610.53⁵
ΔH_form kJ/mol 0 -54.4⁴ -57.8⁴ -56.5⁴ -45.2⁴
ΔH_form kJ/mol 298.15 -87.5⁶ -102.5⁴ -105.9⁴ -103.0⁴ -91.6⁴
ΔG_form kJ/mol 298.15 105.5⁴ 102.1⁴ 101.7⁴ 112.9⁴
ΔS_form J/mol K 298.15 -697.7⁴ -697.7⁴ -686.7⁴ -685.7⁴
S⁰ J/mol K 298.15 393.70⁴ 393.70⁴ 404.63⁴ 405.67⁴ 401.03⁵
S⁰-scaled J/mol K 298.15 396.36⁵
ZPE kJ/mol 298.15 580.7⁴ 564.6⁵
ZPE-scaled kJ/mol 298.15 584.4⁵
C_V J/mol K 298.15 150.9⁴ 150.9⁴ 162.8⁴ 163.0⁴ 163.4⁵
C_V-scaled J/mol K 298.15 158.3⁵
α_aniso Å³ 298.15 1.89⁷ 1.88⁷ 1.88⁷
α_xx Å³ 298.15 15.24⁴ 16.92⁷ 16.91⁷ 16.90⁷
α_yy Å³ 298.15 15.80⁴ 15.56⁷ 15.57⁷ 15.56⁷
α_zz Å³ 298.15 13.60⁴ 14.78⁷ 14.78⁷ 14.77⁷
μ_xx D 298.15 0.24⁴ 0.24⁷ 0.26⁷ 0.26⁷
μ_yy D 298.15 -0.50⁴ -0.51⁷ -0.53⁷ -0.53⁷
μ_zz D 298.15 0.01⁴ 0.01⁷ 0.01⁷ 0.01⁷
θ_xx Buckingham 298.15 -0.23⁴ -0.36⁷ -0.29⁷ -0.32⁷
θ_yy Buckingham 298.15 -0.06⁴ -0.10⁷ -0.06⁷ -0.05⁷
θ_zz Buckingham 298.15 0.08⁴ 0.47⁷ 0.36⁷ 0.37⁷

References

C. L. Yaws Yaws' Handbook of Properties for Environmental and Green Engineering, William Andrew Inc.: Beaumont, Texas (2008).
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).
C. L. Yaws Yaws' Handbook of Properties for Aqueous Systems, William Andrew Inc.: Beaumont, Texas (2012).
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