virtualchemistry.org - GROMACS Molecule Database

Summary

IUPAC name (3Z)-2-methylhept-3-ene
Synonyms 692-96-6, InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h6-8H,4-5H2,1-3H3/b7-6-, 2-methyl-trans-3-heptene, (3Z)-2-methyl-3-heptene, 3Z-2-methylhept-3-ene, 3Z-2-methylhept-3-en
CAS number 692-96-6
ChemSpider ID 4936249
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/c1-4-5-6-7-8(2)3/h6-8H,4-5H2,1-3H3/b7-6-

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 298.15 610.48¹ 588.85²
E-scaled kJ/mol 298.15 607.75²
ΔH_form kJ/mol 0 -30.1¹ -34.0¹ -30.8¹ -20.5¹
ΔH_form kJ/mol 298.15 -84.5³ -78.1¹ -82.0¹ -77.2¹ -66.9¹
ΔG_form kJ/mol 298.15 125.4¹ 121.5¹ 122.8¹ 132.8¹
ΔS_form J/mol K 298.15 -682.5¹ -682.5¹ -671.0¹ -669.8¹
S⁰ J/mol K 298.15 408.82¹ 408.82¹ 420.41¹ 421.60¹ 412.98²
S⁰-scaled J/mol K 298.15 408.21²
ZPE kJ/mol 298.15 583.3¹ 561.0²
ZPE-scaled kJ/mol 298.15 580.6²
C_V J/mol K 298.15 146.3¹ 146.3¹ 157.8¹ 157.9¹ 166.2²
C_V-scaled J/mol K 298.15 161.2²
α_aniso Å³ 298.15 3.36⁴ 3.36⁴ 3.35⁴
α_xx Å³ 298.15 18.77¹ 17.99⁴ 17.99⁴ 17.98⁴
α_yy Å³ 298.15 14.10¹ 14.93⁴ 14.93⁴ 14.93⁴
α_zz Å³ 298.15 13.13¹ 14.42⁴ 14.41⁴ 14.41⁴
μ_xx D 298.15 -0.23¹ -0.23⁴ -0.23⁴ -0.23⁴
μ_yy D 298.15 0.26¹ 0.27⁴ 0.26⁴ 0.27⁴
μ_zz D 298.15 0.09¹ 0.09⁴ 0.11⁴ 0.11⁴
θ_xx Buckingham 298.15 1.54¹ 2.04⁴ 2.23⁴ 2.28⁴
θ_yy Buckingham 298.15 0.02¹ 0.03⁴ -0.10⁴ -0.10⁴
θ_zz Buckingham 298.15 -1.43¹ -2.07⁴ -2.13⁴ -2.18⁴

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