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: | 14 | |
|---|---|---|
| Name: | heptane | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 |
Properties
BP: Boiling point [K]
| Value | Source or prediction |
|---|---|
| 371.55 |
experimental value |
| 377.05 |
Model_16: Table 6A (Training set) |
D: Density at 25C [g/cm^3]
| Value | Source or prediction |
|---|---|
| 679.5 |
experimental value |
| 683.77 |
Model_17: Table 6B (Training set) |
MR: Molar refraction at 20C [m^3/mol]
| Value | Source or prediction |
|---|---|
| 34.5504 |
experimental value |
| 34.5472 |
Model_7: Table 6C (Training set) |
RI: Refraction index at 25C
| Value | Source or prediction |
|---|---|
| 1.3851 |
experimental value |
| 1.3864 |
Model_18: Table 6D (Training set) |
CT: Critical temperature [K]
| Value | Source or prediction |
|---|---|
| 540.16 |
experimental value |
| 540.7 |
Model_19: Table 6E (Training set) |
CP: Critical pressure [atm]
| Value | Source or prediction |
|---|---|
| 27.01 |
experimental value |
| 27.55 |
Model_20: Table 6F (Training set) |
ST: Surface tension at 20C [dyn/cm]
| Value | Source or prediction |
|---|---|
| 20.26 |
experimental value |
| 20.31 |
Model_21: Table 6G (Training set) |
MV: Molar volume at 20C [cm3/mol]
| Value | Source or prediction |
|---|---|
| 146.54 |
experimental value |
| 146.168 |
Model_8: Table 6H (Training set) |
HC: Heat capacity at 300K [J*K^-1*mol^-1]
| Value | Source or prediction |
|---|---|
| 166 |
experimental value |
| 165.1 |
Model_9: Table 6I (Training set) |
E: Enthalphy at 300K
| Value | Source or prediction |
|---|---|
| 33.56 |
experimental value |
| 33.37 |
Model_10: Table 6J (Training set) |
HV: Heat of vaporization at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 36.55 |
experimental value |
| 36.66 |
Model_11: Table 6K (Training set) |
HA: Heat of atomization at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 8698.16 |
experimental value |
| 8692.15 |
Model_12: Table 6L (Training set) |
HF: Standard heat of formation at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 187.95 |
experimental value |
| 188.27 |
Model_13: Table 6M (Training set) |
HFL: Heat of formation in liquid at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 53.63 |
experimental value |
| 53.82 |
Model_14: Table 6N (Training set) |
HFG: Heat of formation in gas at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 44.89 |
experimental value |
| 45.03 |
Model_15: Table 6O (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6024127 | US EPA CompTox Dashboard |