virtualchemistry.org - GROMACS Molecule Database

Summary

IUPAC name 2-methyl-1,3,5-trinitrobenzene
Synonyms 118-96-7, InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3, 2,4,6-trinitrotoluene, 246-trinitrotoluene, 246-trinitrotoluen
CAS number 118-96-7
ChemSpider ID 8073
PubChem ID 8376
Molecular weight 227.1311 Da
Formula C₇H₅N₃O₆
Multiplicity 1
Point group C₁
Symmetry number 1
Rotatable bonds NA
StdInChi InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

Liquid properties

Property Unit T (K) Experiment GAFF-ESP-2012 OPLS CGenFF COSMO-RS kowwin GAFF-ESP XlogP3
log k_OW 298.15 1.60¹ 1.60²
1.60³

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 298.15 369.83⁴
E-scaled kJ/mol 298.15 380.44⁴
S⁰ J/mol K 298.15 0.46⁵ 539.14⁴
S⁰-scaled J/mol K 298.15 532.30⁴
ZPE kJ/mol 298.15 328.9⁴
ZPE-scaled kJ/mol 298.15 340.4⁴
C_V J/mol K 298.15 201.4±4.0⁶ 226.2⁴
C_V-scaled J/mol K 298.15 221.2⁴
α_aniso Å³ 298.15 6.55⁷ 6.58⁷ 6.53⁷

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).
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
R. L. Rowley and W. V. Wilding and J. L. Oscarson and Y. Yang and N. F. Giles Data Compilation of Pure Chemical Properties (Design Institute for Physical Properties, American Institute for Chemical Engineering, New York (2012).
Mohammad M. Ghahremanpour and Paul J. van Maaren and Jonas C. Ditz and Roland Lindh and David van der Spoel Large-Scale Calculations of Gas Phase Thermochemistry: Enthalpy of Formation, Standard Entropy and Heat Capacity, J. Chem. Phys. 145, 114305 (2016). 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