The data set is constituted by 18 octane isomers (C8).
The following properties are given, both in Excel format (C8_Properties.xls) and in a tab-delimited text format (C8_Properties.txt):
1) boling point (BP)
2) melting point (MP)
3) heat capacity at T constant (CT)
4) heat capacity at P constant (CP)
5) Entropy (S)
6) density (DENS)
7) enthalpy of vaporization (HVAP)
8) standard enthalpy of vaporisation (DHVAP)
9) enthalpy of formation (HFORM)
10) standard enthalpy of formation (DHFORM)
11) motor octane number (MON)
12) molar refraction (MR)
13) acentric factor (AcenFac)
14) total surface area (TSA)
15) octanol-water partition coefficient (LogP)
16) molar volume (MV)
A set of 102 molecular descriptors (topological descriptors) is also given, both in Excel format (C8_Descriptors.xls) and in a tab-delimited text format (C8_Descriptors.txt).
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