virtualchemistry.org - GROMACS Molecule Database

Summary

IUPAC name acridophosphine
Synonyms 398-14-1, InChI=1S/C13H9P/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9
CAS number 398-14-1
ChemSpider ID 120013
PubChem ID 136238
Molecular weight 196.184296 Da
Formula C₁₃H₉P
Multiplicity 1
Point group C₁
Symmetry number 1
Rotatable bonds NA
StdInChi InChI=1S/C13H9P/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H

Liquid properties

Property Unit T (K) Experiment GAFF-ESP-2012 OPLS CGenFF COSMO-RS kowwin GAFF-ESP XlogP3
log k_OW 298.15 2.10¹

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 298.15 492.97²
ΔH_form kJ/mol 0 320.7² 315.5² 323.8²
ΔH_form kJ/mol 298.15 290.4² 287.2² 295.5²
ΔG_form kJ/mol 298.15 381.0² 374.4² 382.6²
ΔS_form J/mol K 298.15 -303.8² -292.4² -292.1²
S⁰ J/mol K 298.15 399.92² 411.37² 411.64²
ZPE kJ/mol 298.15 466.6²
C_V J/mol K 298.15 161.4² 175.9² 176.0²

References

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).
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