{
 "title": "EUTECNIQ Sciences: COSMO-type surfaces and COSMO-SAC screening for 13 molecules",
 "status": "Computational record; not laboratory data. Screening-level predictions.",
 "page": "https://www.eutecniq.com/insights/quantum-chemistry/",
 "method": {
  "geometry": "RDKit ETKDGv3 embedding (30 conformers, random seed 42; 1 for water), MMFF94 optimization (max 2000 iterations), lowest-energy conformer; no quantum-mechanical geometry optimization",
  "electronic_structure": "PySCF restricted Kohn-Sham DFT, BP86 (Becke 1988 exchange + Perdew 1986 correlation; libxc 'b88,p86'), def2-SVP basis with density fitting, integration grid level 2",
  "scf_convergence": "gas-phase SCF: PySCF default energy tolerance 1e-9 Eh; conductor SCF: 1e-8 Eh, started from the gas-phase density",
  "solvation": "C-PCM with dielectric constant set to infinity (conductor limit, the COSMO boundary condition); SWIG surface discretization, 194-point Lebedev grid per atom",
  "radii_A": {
   "H": 1.3,
   "C": 2.0,
   "N": 1.83,
   "O": 1.72,
   "Cl": 2.05
  },
  "sigma": "screening charge divided by segment area (e/A^2); positive sigma faces electron-rich atoms",
  "averaging_2002": "Mullins et al. 2006: r_av = 0.81764 A, f_decay = 1",
  "averaging_2010": "Hsieh et al. 2010 as implemented by NIST: r_av = sqrt(7.25/pi) A, f_decay = 3.57; profile split into NHB, OH and OT parts with P_hb(sigma) = 1 - exp(-sigma^2/(2*0.007^2))",
  "profile": "51 bins from -0.025 to +0.025 e/A^2, area split linearly between the two nearest bins",
  "volume": "cavity volume from the surface by the divergence theorem",
  "cosmo_sac_2002": {
   "alpha_prime": 16466.72,
   "c_hb": 85580.0,
   "sigma_hb": 0.0084,
   "a_eff": 7.5,
   "q0": 79.53,
   "r0": 66.69,
   "z": 10,
   "units": "kcal A^4/(mol e^2), e/A^2, A^2, A^2, A^3"
  },
  "cosmo_sac_2010": {
   "A_ES": 6525.69,
   "B_ES": 148590000.0,
   "c_OH_OH": 4013.78,
   "c_OT_OT": 932.31,
   "c_OH_OT": 3016.43,
   "a_eff": 7.25,
   "q0": 79.53,
   "r0": 66.69,
   "z": 10,
   "units": "kcal A^4/(mol e^2); B_ES in kcal A^4 K^2/(mol e^2)"
  },
  "gas_constant_kcal_mol_K": 0.001987204,
  "segment_activity_solver": "successive substitution with 0.5 damping, tolerance 1e-10 in ln Gamma",
  "constants_source": "NIST COSMOSAC benchmark code (Bell et al. 2020), github.com/usnistgov/COSMOSAC commit 1b82456 (3 Jul 2026), MIT-style license, Copyright 2018 United States Secretary of Commerce, NIST; re-implemented in Python. The UD and VT-2005 sigma-profile databases distributed with that code were not used.",
  "solid_liquid": "ln x = -(dH_fus/R)(1/T - 1/T_m) - ln gamma(x, T), solved at the saturated composition; heat-capacity term and solid-solid transitions neglected",
  "fusion_data": {
   "salicylic_acid": {
    "dH_fus_kJ_mol": 24.6,
    "T_K": 431.8,
    "source": "NIST Chemistry WebBook SRD 69"
   },
   "caffeine": {
    "dH_fus_kJ_mol": 21.9,
    "T_K": 510.2,
    "source": "NIST Chemistry WebBook SRD 69 (reported range 18.3-24.8 kJ/mol)"
   }
  },
  "temperature_K": 298.15
 },
 "software": {
  "python": "3.13.16",
  "numpy": "2.5.3",
  "rdkit": "2026.09.1",
  "pyscf": "2.14.0",
  "threads": 2
 },
 "reproducibility": {
  "rerun_date": "2026-10-22",
  "molecules_rerun": 13,
  "max_energy_difference_Eh": 4.092726157978177e-12,
  "max_profile_difference_A2": 2.3019808281787846e-10,
  "max_geometry_difference_A": 0.0,
  "cosmosac_numbers_compared": 123,
  "cosmosac_max_relative_difference": 3.63934827095038e-11
 },
 "sigma_grid_e_per_A2": [
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  -0.023,
  -0.022,
  -0.021,
  -0.02,
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  -0.017,
  -0.016,
  -0.015,
  -0.014,
  -0.013,
  -0.012,
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   "name": "Water",
   "role": "solvent",
   "smiles": "O",
   "inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-N",
   "formula": "H2O",
   "molar_mass_g_mol": 18.015,
   "stereo_cip": null,
   "conformers_embedded": 1,
   "mmff94_energy_kcal_mol": 0.0,
   "atoms": [
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   "coordinates_A": [
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   "surface_segments": 374,
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   "volume_A3": 25.449,
   "net_screening_charge_e": -0.005,
   "energy_gas_Eh": -76.35902462,
   "energy_conductor_Eh": -76.36933568,
   "energy_difference_kcal_mol": -6.47,
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   "wall_time_s": 1.8,
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   "key": "ethanol",
   "name": "Ethanol",
   "role": "solvent",
   "smiles": "CCO",
   "inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
   "formula": "C2H6O",
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   "key": "acetone",
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 "screening": {
  "T_K": 298.15,
  "solvents": [
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   "ethanol",
   "acetone",
   "ethyl_acetate",
   "hexane",
   "dcm",
   "chloroform",
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  ],
  "solutes": [
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   "vanillin",
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   "limonene"
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  "ln_gamma_inf_2010": {
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    "ccl4": 4.364125485039634
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   "caffeine": {
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    "ethyl_acetate": 0.1659749389134697,
    "hexane": 3.6086738527749374,
    "dcm": -1.5906456605748323,
    "chloroform": -1.475304434447467,
    "ccl4": 2.7465224424240207
   },
   "vanillin": {
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    "ethanol": 0.34868326043915343,
    "acetone": -0.7815226637683264,
    "ethyl_acetate": -0.23914422162273308,
    "hexane": 3.6026394138214086,
    "dcm": 0.41701158951329076,
    "chloroform": 0.6586561332064451,
    "ccl4": 3.063723991768031
   },
   "menthol": {
    "water": 8.879040020481131,
    "ethanol": 0.3778879806196407,
    "acetone": 0.404577665971507,
    "ethyl_acetate": 0.5674220430173595,
    "hexane": 2.215896988915124,
    "dcm": 1.0811096175175043,
    "chloroform": 0.7330891794887775,
    "ccl4": 1.8659981779717552
   },
   "limonene": {
    "water": 10.853531232622553,
    "ethanol": 1.5980291119553949,
    "acetone": 0.7148155429022005,
    "ethyl_acetate": 0.5082977057641984,
    "hexane": 0.12313330371683007,
    "dcm": -0.07990120491542752,
    "chloroform": -0.39116153079034954,
    "ccl4": -0.06799508145893929
   }
  },
  "ln_gamma_inf_2002": {
   "salicylic_acid": {
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    "ethanol": -2.243103882002438,
    "acetone": -3.5796798550314537,
    "ethyl_acetate": -2.5194498750745424,
    "hexane": 3.2030646748686915,
    "dcm": 0.9347926728786553,
    "chloroform": 0.916000623864606,
    "ccl4": 2.8498035477510792
   },
   "caffeine": {
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    "ethanol": -0.5363690214457162,
    "acetone": -0.35388352578338,
    "ethyl_acetate": 0.21825460428969878,
    "hexane": 3.625318943406274,
    "dcm": -1.931416958837856,
    "chloroform": -5.102310528040051,
    "ccl4": 2.8664350939372394
   },
   "vanillin": {
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    "ethanol": 0.27418897718761426,
    "acetone": -0.8181982779645712,
    "ethyl_acetate": -0.25184450680874915,
    "hexane": 3.0058943440514803,
    "dcm": -0.23557261731814827,
    "chloroform": -1.217448240914389,
    "ccl4": 2.531538758617561
   },
   "menthol": {
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    "ethanol": 0.3054226585486929,
    "acetone": 0.1355761447274948,
    "ethyl_acetate": 0.3162601595089785,
    "hexane": 1.473010800903594,
    "dcm": 0.139474677014102,
    "chloroform": -1.287770438250763,
    "ccl4": 1.1537421988086467
   },
   "limonene": {
    "water": 9.175538491005707,
    "ethanol": 1.3412645903327,
    "acetone": 0.6875848677153433,
    "ethyl_acetate": 0.481958329590467,
    "hexane": 0.11059194734269516,
    "dcm": -0.09035085931582365,
    "chloroform": -0.3649425137027653,
    "ccl4": -0.0657927600875202
   }
  },
  "solubility_x_2010": {
   "salicylic_acid": {
    "water": 0.0020190845041972018,
    "ethanol": 0.12410457689323863,
    "acetone": 0.19455615917978533,
    "ethyl_acetate": 0.13719569259142556,
    "hexane": 0.0004733410009757196,
    "dcm": 0.0077840894136206075,
    "chloroform": 0.005200250708305581,
    "ccl4": 0.000762260720115456
   },
   "caffeine": {
    "water": 0.0023952950315451727,
    "ethanol": 0.019676778614483588,
    "acetone": 0.034529972984777856,
    "ethyl_acetate": 0.02186341295564028,
    "hexane": 0.0006974460594949928,
    "dcm": 0.08039985949673344,
    "chloroform": 0.06879758959442062,
    "ccl4": 0.0016738361114207638
   }
  },
  "solubility_x_2002": {
   "salicylic_acid": {
    "water": 0.012931414485508693,
    "ethanol": 0.21545166137797236,
    "acetone": 0.33864069616820697,
    "ethyl_acetate": 0.24676083144886432,
    "hexane": 0.0021672991024538953,
    "dcm": 0.024552834921244264,
    "chloroform": 0.02337911100445432,
    "ccl4": 0.0032286557468650754
   },
   "caffeine": {
    "water": 0.010345353174697414,
    "ethanol": 0.03858895538988729,
    "acetone": 0.03487769621207814,
    "ethyl_acetate": 0.02084414396647764,
    "hexane": 0.0006871536812325515,
    "dcm": 0.09287468205290729,
    "chloroform": 0.1654633281886304,
    "ccl4": 0.0014877405947048698
   }
  },
  "ideal_solubility_x": {
   "salicylic_acid": 0.04635094794898357,
   "caffeine": 0.025431960572221673
  }
 },
 "measured": {
  "salicylic_acid_mass_fraction_298K": {
   "water": 0.0022,
   "ethanol": 0.32538,
   "ethyl_acetate": 0.20076,
   "ccl4": 0.00299
  },
  "salicylic_acid_mole_fraction_298K": {
   "water": 0.0002874940484967184,
   "ethanol": 0.1385786552274912,
   "ethyl_acetate": 0.13810245264184853,
   "ccl4": 0.003328715764067358
  },
  "source": "Shalmashi A, Eliassi A. J Chem Eng Data. 2008;53(1):199-200. doi:10.1021/je7004962 (via NIST TRC ThermoML)"
 },
 "license_note": "Data on this page may be reused with attribution to EUTECNIQ Sciences. Screening-level predictions only."
}