virtualchemistry.org - GROMACS Molecule Database

Summary

IUPAC name isocyanatobenzene
Synonyms 103-71-9, InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H, phenyl isocyanate, phenyl-isocyanate, phenyl-isocyanat
CAS number 103-71-9
ChemSpider ID 7389
PubChem ID 7672
Molecular weight 119.1207 Da
Formula C₇H₅NO
Multiplicity 1
Point group C₁
Symmetry number 1
Rotatable bonds 1
StdInChi InChI=1S/C7H5NO/c9-6-8-7-4-2-1-3-5-7/h1-5H

Liquid properties

Property Unit T (K) Experiment GAFF-ESP-2012 OPLS CGenFF COSMO-RS kowwin GAFF-ESP XlogP3
log k_OW 298.15 2.59¹ 2.70²
2.59³

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 298.15 282.62⁴
E-scaled kJ/mol 298.15 291.36⁴
S⁰ J/mol K 298.15 0.35⁵ 357.21⁴
352.28⁶
S⁰-scaled J/mol K 298.15 354.26⁴
ZPE kJ/mol 298.15 272.3⁷ 263.7⁴
ZPE-scaled kJ/mol 298.15 272.9⁴
C_V J/mol K 298.15 112.4±2.3⁸ 112.6⁴
C_V-scaled J/mol K 298.15 108.9⁴

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