- InChI
- InChI=1S/C28H54O4/c1-5-6-7-8-9-10-11-12-16-23-31-27(29)20-14-13-15-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h25-26H,5-24H2,1-4H3
- InChI Key
- KTZCCELFPBVAHX-UHFFFAOYSA-N
- Formula
- C28H54O4
- SMILES
-
CCCCCCCCCCCOC(=O)CCCCCC(=O)OCC
C(C)CCCC(C)C - Molecular Weight1
- 454.73
- 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 | 1.2456 | Relay (1.0) Calculated Property | |
| ΔfG° | -440.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1251.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 69.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 123.92 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.407 | Crippen Calculated Property | |
| McVol | 420.260 | ml/mol | McGowan Calculated Property |
| Pc | 664.26 | kPa | Joback Calculated Property |
| Inp | [3052.00; 3052.00] |
|
|
| Inp | 3052.00 | NIST | |
| Inp | 3052.00 | NIST | |
| Tboil | 666.52 | K | Relay (1.0) Calculated Property |
| Tc | 836.79 | K | Relay (1.0) Calculated Property |
| Tfus | 270.49 | K | Relay (1.0) Calculated Property |
| Vc | 1.601 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [631.51; 1481.17] | 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 | 2.48900e+01 | |||
| Coefficient B | 2.56608e+00 | |||
| Coefficient C | -1.31660e-03 | |||
| Coefficient D | 2.06800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 631.51 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 777.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 908.34 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 1025.93 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 1130.51 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1222.74 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1303.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1372.74 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1431.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1481.17 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0007240; 0.0000186] | Pa×s | [459.98; 825.73] |
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 | -1.54963e+01 | |||
| Coefficient B | 3.80200e+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. | 459.98 | |||
| Temperature range, max. | 825.73 | |||
| η | 0.0007240 | Pa×s | 459.98 | Calculated Property |
| η | 0.0003701 | Pa×s | 500.62 | Calculated Property |
| η | 0.0002093 | Pa×s | 541.26 | Calculated Property |
| η | 0.0001281 | Pa×s | 581.90 | Calculated Property |
| η | 0.0000836 | Pa×s | 622.54 | Calculated Property |
| η | 0.0000575 | Pa×s | 663.18 | Calculated Property |
| η | 0.0000413 | Pa×s | 703.82 | Calculated Property |
| η | 0.0000308 | Pa×s | 744.45 | Calculated Property |
| η | 0.0000236 | Pa×s | 785.09 | Calculated Property |
| η | 0.0000186 | Pa×s | 825.73 | Calculated Property |
Similar Compounds
Find more compounds similar to Pimelic acid, 3,7-dimethyloctyl undecyl ester.
Sources
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