- InChI
- InChI=1S/C22H26O4/c1-2-3-7-15-25-21(23)19-13-8-14-20(17-19)22(24)26-16-9-12-18-10-5-4-6-11-18/h4-6,8,10-11,13-14,17H,2-3,7,9,12,15-16H2,1H3
- InChI Key
- NPFWUMKNSHJKFM-UHFFFAOYSA-N
- Formula
- C22H26O4
- SMILES
-
CCCCCOC(=O)c1cccc(C(=O)OCCCc2c
cccc2)c1 - Molecular Weight1
- 354.44
- 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 | 0.9766 | Relay (1.0) Calculated Property | |
| ΔfG° | -271.19 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -645.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 49.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.81 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.95 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.823 | Crippen Calculated Property | |
| McVol | 288.200 | ml/mol | McGowan Calculated Property |
| Pc | 1399.59 | kPa | Joback Calculated Property |
| Inp | [2897.00; 2897.00] |
|
|
| Inp | 2897.00 | NIST | |
| Inp | 2897.00 | NIST | |
| Tboil | 683.21 | K | Relay (1.0) Calculated Property |
| Tc | 911.05 | K | Relay (1.0) Calculated Property |
| Tfus | 292.41 | K | Relay (1.0) Calculated Property |
| Vc | 1.074 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [392.90; 930.46] | 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 | -1.98030e+01 | |||
| Coefficient B | 1.76692e+00 | |||
| Coefficient C | -9.79160e-04 | |||
| Coefficient D | 1.62500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 392.90 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 489.94 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 576.45 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 652.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 719.96 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 777.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 827.52 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 869.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 903.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 930.46 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0005852; 0.0000548] | Pa×s | [487.72; 766.46] |
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 | -1.39574e+01 | |||
| Coefficient B | 3.17698e+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. | 487.72 | |||
| Temperature range, max. | 766.46 | |||
| η | 0.0005852 | Pa×s | 487.72 | Calculated Property |
| η | 0.0003967 | Pa×s | 518.69 | Calculated Property |
| η | 0.0002809 | Pa×s | 549.66 | Calculated Property |
| η | 0.0002064 | Pa×s | 580.63 | Calculated Property |
| η | 0.0001564 | Pa×s | 611.61 | Calculated Property |
| η | 0.0001218 | Pa×s | 642.58 | Calculated Property |
| η | 0.0000970 | Pa×s | 673.55 | Calculated Property |
| η | 0.0000788 | Pa×s | 704.52 | Calculated Property |
| η | 0.0000652 | Pa×s | 735.49 | Calculated Property |
| η | 0.0000548 | Pa×s | 766.46 | Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, pentyl 3-phenylpropyl ester.
Sources
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