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: | 56 | |
|---|---|---|
| Name: | 2,2,3-trimethylhexane | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3 |
Properties
BP: Boiling point [K]
| Value | Source or prediction |
|---|---|
| 404.85 |
experimental value |
| 409.16 |
Model_16: Table 6A (Training set) |
D: Density at 25C [g/cm^3]
| Value | Source or prediction |
|---|---|
| 725.7 |
experimental value |
| 726.46 |
Model_17: Table 6B (Training set) |
MR: Molar refraction at 20C [m^3/mol]
| Value | Source or prediction |
|---|---|
| 43.6226 |
experimental value |
| 43.5958 |
Model_7: Table 6C (Training set) |
RI: Refraction index at 25C
| Value | Source or prediction |
|---|---|
| 1.4082 |
experimental value |
| 1.4083 |
Model_18: Table 6D (Training set) |
CT: Critical temperature [K]
| Value | Source or prediction |
|---|---|
| 591.25 |
experimental value |
| 592.41 |
Model_19: Table 6E (Training set) |
CP: Critical pressure [atm]
| Value | Source or prediction |
|---|---|
| 25.07 |
experimental value |
| 24.95 |
Model_20: Table 6F (Training set) |
ST: Surface tension at 20C [dyn/cm]
| Value | Source or prediction |
|---|---|
| 21.86 |
experimental value |
| 22.03 |
Model_21: Table 6G (Training set) |
MV: Molar volume at 20C [cm3/mol]
| Value | Source or prediction |
|---|---|
| 175.878 |
experimental value |
| 175.739 |
Model_8: Table 6H (Training set) |
HC: Heat capacity at 300K [J*K^-1*mol^-1]
| Value | Source or prediction |
|---|---|
| 209.9 |
experimental value |
| 209.5 |
Model_9: Table 6I (Training set) |
E: Enthalphy at 300K
| Value | Source or prediction |
|---|---|
| 36.61 |
experimental value |
| 36.55 |
Model_10: Table 6J (Training set) |
HV: Heat of vaporization at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 41.91 |
experimental value |
| 41.93 |
Model_11: Table 6K (Training set) |
HF: Standard heat of formation at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 241.58 |
experimental value |
| 240.24 |
Model_13: Table 6M (Training set) |
HFL: Heat of formation in liquid at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 67.57 |
experimental value |
| 67.23 |
Model_14: Table 6N (Training set) |
HFG: Heat of formation in gas at 25C [kJ/mol]
| Value | Source or prediction |
|---|---|
| 57.7 |
experimental value |
| 57.21 |
Model_15: Table 6O (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID20274842 | US EPA CompTox Dashboard |