virtualchemistry.org - GROMACS Molecule Database - ethyl-naphthalene-1-carboxylate

Summary

IUPAC name ethyl naphthalene-1-carboxylate
Synonyms 3007-97-4, InChI=1S/C13H12O2/c1-2-15-13(14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3, alpha-naphthoic acid ethyl ester, ethyl 1-naphthoate, ethyl-naphthalene-1-carboxylate, ethyl-naphthalene-1-carboxylat
CAS number 3007-97-4
ChemSpider ID 68841
PubChem ID 76364
Molecular weight 200.233 Da
Formula C₁₃H₁₂O₂
Multiplicity 1
Point group C₁
Symmetry number 1
Rotatable bonds 3
StdInChi InChI=1S/C13H12O2/c1-2-15-13(14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3

Liquid properties

Property Unit T (K) Experiment GAFF-ESP-2012 OPLS CGenFF COSMO-RS kowwin GAFF-ESP XlogP3
log k_OW 298.15 3.80¹

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 298.15 605.97²
ΔH_form kJ/mol 0 -204.0² -200.8² -199.6²
ΔH_form kJ/mol 298.15 -243.4² -238.0² -236.8²
ΔG_form kJ/mol 298.15 -64.9² -64.4² -63.1²
ΔS_form J/mol K 298.15 -598.6² -582.3² -582.5²
S⁰ J/mol K 298.15 465.29² 481.53² 481.30²
ZPE kJ/mol 298.15 572.5²
C_V J/mol K 298.15 189.3² 205.5² 205.5²

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