Liu, S.; Cai, S.; Cao, C.; Li, Z. Molecular Electronegative Distance Vector (MEDV) Related to 15 Properties of Alkanes. J. Chem. Inf. Model. 2000, 40, 6, 1337–1348.
Compound
| ID: | 23 | |
|---|---|---|
| Name: | octane | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
Properties
BP: Boiling point [K]
| Value | Source or prediction |
|---|---|
| 398.85 |
experimental value |
| 403.05 |
Model_16: Table 6A (Training set) |
D: Density at 25C [g/cm^3]
| Value | Source or prediction |
|---|---|
| 698.54 |
experimental value |
| 699.3 |
Model_17: Table 6B (Training set) |
MR: Molar refraction at 20C [m^3/mol]
| Value | Source or prediction |
|---|---|
| 39.1922 |
experimental value |
| 39.1633 |
Model_7: Table 6C (Training set) |
RI: Refraction index at 25C
| Value | Source or prediction |
|---|---|
| 1.3951 |
experimental value |
| 1.3947 |
Model_18: Table 6D (Training set) |
CT: Critical temperature [K]
| Value | Source or prediction |
|---|---|
| 569.35 |
experimental value |
| 568.17 |
Model_19: Table 6E (Training set) |
CP: Critical pressure [atm]
| Value | Source or prediction |
|---|---|
| 24.64 |
experimental value |
| 24.97 |
Model_20: Table 6F (Training set) |
ST: Surface tension at 20C [dyn/cm]
| Value | Source or prediction |
|---|---|
| 21.76 |
experimental value |
| 21.62 |
Model_21: Table 6G (Training set) |
MV: Molar volume at 20C [cm3/mol]
| Value | Source or prediction |
|---|---|
| 162.592 |
experimental value |
| 162.245 |
Model_8: Table 6H (Training set) |
HC: Heat capacity at 300K [J*K^-1*mol^-1]
| Value | Source or prediction |
|---|---|
| 188.7 |
experimental value |
| 187.79 |
Model_9: Table 6I (Training set) |
E: Enthalphy at 300K
| Value | Source or prediction |
|---|---|
| 38.12 |
experimental value |
| 38 |
Model_10: Table 6J (Training set) |
HV: Heat of vaporization at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 41.48 |
experimental value |
| 41.5 |
Model_11: Table 6K (Training set) |
HA: Heat of atomization at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 9872.22 |
experimental value |
| 9866.84 |
Model_12: Table 6L (Training set) |
HF: Standard heat of formation at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 208.59 |
experimental value |
| 208.9 |
Model_13: Table 6M (Training set) |
HFL: Heat of formation in liquid at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 59.74 |
experimental value |
| 59.95 |
Model_14: Table 6N (Training set) |
HFG: Heat of formation in gas at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 49.82 |
experimental value |
| 50.02 |
Model_15: Table 6O (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0026882 | US EPA CompTox Dashboard |