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: | 58 | |
|---|---|---|
| Name: | 2,2,5-trimethylhexane | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3 |
Properties
BP: Boiling point [K]
| Value | Source or prediction |
|---|---|
| 397.15 |
experimental value |
| 397.96 |
Model_16: Table 6A (Training set) |
D: Density at 25C [g/cm^3]
| Value | Source or prediction |
|---|---|
| 703.2 |
experimental value |
| 702.06 |
Model_17: Table 6B (Training set) |
MR: Molar refraction at 20C [m^3/mol]
| Value | Source or prediction |
|---|---|
| 43.9356 |
experimental value |
| 43.9756 |
Model_7: Table 6C (Training set) |
RI: Refraction index at 25C
| Value | Source or prediction |
|---|---|
| 1.3973 |
experimental value |
| 1.3979 |
Model_18: Table 6D (Training set) |
CT: Critical temperature [K]
| Value | Source or prediction |
|---|---|
| 569.75 |
experimental value |
| 574.34 |
Model_19: Table 6E (Training set) |
CP: Critical pressure [atm]
| Value | Source or prediction |
|---|---|
| 22.41 |
experimental value |
| 23.12 |
Model_20: Table 6F (Training set) |
ST: Surface tension at 20C [dyn/cm]
| Value | Source or prediction |
|---|---|
| 20.04 |
experimental value |
| 20.15 |
Model_21: Table 6G (Training set) |
MV: Molar volume at 20C [cm3/mol]
| Value | Source or prediction |
|---|---|
| 181.346 |
experimental value |
| 181.192 |
Model_8: Table 6H (Training set) |
HC: Heat capacity at 300K [J*K^-1*mol^-1]
| Value | Source or prediction |
|---|---|
| 209.1 |
experimental value |
| 211.85 |
Model_9: Table 6I (Training set) |
E: Enthalphy at 300K
| Value | Source or prediction |
|---|---|
| 36.86 |
experimental value |
| 36.6 |
Model_10: Table 6J (Training set) |
HV: Heat of vaporization at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 40.17 |
experimental value |
| 40.33 |
Model_11: Table 6K (Training set) |
HF: Standard heat of formation at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 253.43 |
experimental value |
| 249.15 |
Model_13: Table 6M (Training set) |
HFL: Heat of formation in liquid at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 70.11 |
experimental value |
| 69.47 |
Model_14: Table 6N (Training set) |
HFG: Heat of formation in gas at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 60.53 |
experimental value |
| 59.96 |
Model_15: Table 6O (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID0073326 | US EPA CompTox Dashboard |