Calculation of Liquid Properties
 Click image to magnify Liquid property estimation is faster and easier than you think! Several macroscopic properties can be calculated within ACD/ChemSketch, such as:
- Index of Refraction
- Density
- Surface Tension
- Molar Volume
- Molar Refraction
- Parachor
- Dielectric Constant (for hydrocarbons)
- Polarizability
Also, for the sake of convenience, several other values can be output for the structure(s) shown in ChemSketch: molecular formula, formula weight, percent composition, nominal mass, average mass, and monoisotopic mass.
All of these properties are also available as part of ACD/pKa, ACD/LogP, ACD/LogD Suite, ACD/Solubility or ACD/Structure Design Suite, and are accessible through either the ACD/ChemSketch interface or the History window.
Results of Correlations for Liquid Properties
Index of Refraction at 20oC, Sodium D Line
nD20exp = 0.98035(±0.0073) nD20calc + 0.028(±0.011) N=665, R=0.9821, SD=0.012
Molar Refraction at 20oC, Sodium D Line
MRD20exp = 0.99901(±0.00067) MRD20calc + 0.026(±0.025) N=592, R=0.9999, SD=0.23
Parachor at 20oC
Pr20exp = 0.9978(±0.0015) Pr20calc + 0.68(±0.46) N=377, R=0.9996, SD=3.11
Density at 20oC
d20exp = 0.9947(±0.0036) d20calc + 0.0052(±0.0036) N=671, R=0.9957, SD=0.028
Surface Tension at 20oC
γ
20exp = 0.998(±0.018) γ
20calc + 0.08(±0.53) N=432, R=0.9347, SD=2.84
Molar Volume at 20oC
MV20exp = 0.9989(±0.0020) MV20calc + 0.18(±0.29) N=671, R=0.9986, SD=2.74
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