- InChI
- InChI=1S/C27H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-29-27(28)26-22-20-25(21-23-26)19-6-4-2/h20-23H,3-19,24H2,1-2H3
- InChI Key
- ULDIUVIOHZHOGE-UHFFFAOYSA-N
- Formula
- C27H46O2
- SMILES
-
CCCCCCCCCCCCCCCCOC(=O)c1ccc(CC
CC)cc1 - Molecular Weight1
- 402.66
- 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 | 1.1842 | Relay (1.0) Calculated Property | |
| ΔfG° | -31.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -690.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 63.71 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 129.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.26 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.67 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.667 | Crippen Calculated Property | |
| McVol | 374.970 | ml/mol | McGowan Calculated Property |
| Pc | 821.48 | kPa | Joback Calculated Property |
| Inp | [2952.60; 2952.60] |
|
|
| Inp | 2952.60 | NIST | |
| Inp | 2952.60 | NIST | |
| Tboil | 674.03 | K | Relay (1.0) Calculated Property |
| Tc | 872.34 | K | Relay (1.0) Calculated Property |
| Tfus | 290.65 | K | Relay (1.0) Calculated Property |
| Vc | 1.439 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [539.88; 1298.83] | 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 | -1.58520e+01 | |||
| Coefficient B | 2.37564e+00 | |||
| Coefficient C | -1.31456e-03 | |||
| Coefficient D | 2.53600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 539.88 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 671.30 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 789.07 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 894.00 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 986.89 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1068.54 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1139.76 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1201.35 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1254.10 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1298.83 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006175; 0.0000442] | Pa×s | [475.32; 777.52] |
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 | -1.41739e+01 | |||
| Coefficient B | 3.22464e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 475.32 | |||
| Temperature range, max. | 777.52 | |||
| η | 0.0006175 | Pa×s | 475.32 | Calculated Property |
| η | 0.0003947 | Pa×s | 508.90 | Calculated Property |
| η | 0.0002666 | Pa×s | 542.48 | Calculated Property |
| η | 0.0001886 | Pa×s | 576.05 | Calculated Property |
| η | 0.0001385 | Pa×s | 609.63 | Calculated Property |
| η | 0.0001051 | Pa×s | 643.21 | Calculated Property |
| η | 0.0000820 | Pa×s | 676.79 | Calculated Property |
| η | 0.0000654 | Pa×s | 710.37 | Calculated Property |
| η | 0.0000533 | Pa×s | 743.94 | Calculated Property |
| η | 0.0000442 | Pa×s | 777.52 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Butylbenzoic acid, hexadecyl ester.
Sources
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