- InChI
- InChI=1S/C16H30O4/c1-5-6-7-10-14(4)20-16(18)12-15(17)19-11-8-9-13(2)3/h13-14H,5-12H2,1-4H3
- InChI Key
- JFLTYVRYJDNWIZ-UHFFFAOYSA-N
- Formula
- C16H30O4
- SMILES
- CCCCCC(C)OC(=O)CC(=O)OCCCC(C)C
- Molecular Weight1
- 286.41
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8192 | Relay (1.0) Calculated Property | |
| ΔfG° | -541.78 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1039.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.37 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.868 | Crippen Calculated Property | |
| McVol | 251.180 | ml/mol | McGowan Calculated Property |
| Pc | 1343.73 | kPa | Joback Calculated Property |
| Inp | 1793.00 | NIST | |
| Tboil | 559.25 | K | Relay (1.0) Calculated Property |
| Tc | 741.50 | K | Relay (1.0) Calculated Property |
| Tfus | 210.07 | K | Relay (1.0) Calculated Property |
| Vc | 0.951 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [376.95; 862.08] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 3.57980e+01 | |||
| Coefficient B | 1.42608e+00 | |||
| Coefficient C | -6.63800e-04 | |||
| Coefficient D | 6.40000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 376.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 460.07 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 535.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 603.18 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 663.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 716.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 763.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 802.57 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 835.50 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 862.08 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047853; 0.0001102] | Pa×s | [324.74; 599.44] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.35706e+01 | |||
| Coefficient B | 2.67208e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 324.74 | |||
| Temperature range, max. | 599.44 | |||
| η | 0.0047853 | Pa×s | 324.74 | Calculated Property |
| η | 0.0023599 | Pa×s | 355.26 | Calculated Property |
| η | 0.0013015 | Pa×s | 385.78 | Calculated Property |
| η | 0.0007833 | Pa×s | 416.31 | Calculated Property |
| η | 0.0005052 | Pa×s | 446.83 | Calculated Property |
| η | 0.0003447 | Pa×s | 477.35 | Calculated Property |
| η | 0.0002462 | Pa×s | 507.87 | Calculated Property |
| η | 0.0001827 | Pa×s | 538.40 | Calculated Property |
| η | 0.0001400 | Pa×s | 568.92 | Calculated Property |
| η | 0.0001102 | Pa×s | 599.44 | Calculated Property |
Similar Compounds
Find more compounds similar to Malonic acid, 2-heptyl isohexyl ester.
Sources
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