- InChI
- InChI=1S/C27H36O4/c1-2-3-4-5-6-7-8-12-20-30-26(28)24-18-13-19-25(22-24)27(29)31-21-14-17-23-15-10-9-11-16-23/h9-11,13,15-16,18-19,22H,2-8,12,14,17,20-21H2,1H3
- InChI Key
- JCAYKSCPHVYNKP-UHFFFAOYSA-N
- Formula
- C27H36O4
- SMILES
-
CCCCCCCCCCOC(=O)c1cccc(C(=O)OC
CCc2ccccc2)c1 - Molecular Weight1
- 424.58
- 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 | 1.1778 | Relay (1.0) Calculated Property | |
| ΔfG° | -229.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -747.75 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 62.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 127.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.89 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.50 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.774 | Crippen Calculated Property | |
| McVol | 358.650 | ml/mol | McGowan Calculated Property |
| Pc | 1005.89 | kPa | Joback Calculated Property |
| Inp | [3427.00; 3427.00] |
|
|
| Inp | 3427.00 | NIST | |
| Inp | 3427.00 | NIST | |
| Tboil | 718.50 | K | Relay (1.0) Calculated Property |
| Tc | 944.58 | K | Relay (1.0) Calculated Property |
| Tfus | 298.56 | K | Relay (1.0) Calculated Property |
| Vc | 1.345 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [498.97; 1188.41] | 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 | -2.43480e+01 | |||
| Coefficient B | 2.24192e+00 | |||
| Coefficient C | -1.25116e-03 | |||
| Coefficient D | 2.22000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 498.97 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 622.03 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 731.84 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 829.10 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 914.51 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 988.78 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1052.60 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1106.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1151.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1188.41 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003136; 0.0000279] | Pa×s | [544.07; 851.12] |
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 | -1.47719e+01 | |||
| Coefficient B | 3.64778e+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. | 544.07 | |||
| Temperature range, max. | 851.12 | |||
| η | 0.0003136 | Pa×s | 544.07 | Calculated Property |
| η | 0.0002112 | Pa×s | 578.19 | Calculated Property |
| η | 0.0001486 | Pa×s | 612.30 | Calculated Property |
| η | 0.0001085 | Pa×s | 646.42 | Calculated Property |
| η | 0.0000818 | Pa×s | 680.54 | Calculated Property |
| η | 0.0000633 | Pa×s | 714.65 | Calculated Property |
| η | 0.0000502 | Pa×s | 748.77 | Calculated Property |
| η | 0.0000406 | Pa×s | 782.89 | Calculated Property |
| η | 0.0000334 | Pa×s | 817.00 | Calculated Property |
| η | 0.0000279 | Pa×s | 851.12 | Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, decyl 3-phenylpropyl ester.
Sources
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