- InChI
- InChI=1S/C20H22O4/c1-2-3-13-23-19(21)17-10-7-11-18(15-17)20(22)24-14-12-16-8-5-4-6-9-16/h4-11,15H,2-3,12-14H2,1H3
- InChI Key
- STDHAVBCKYCQIB-UHFFFAOYSA-N
- Formula
- C20H22O4
- SMILES
-
CCCCOC(=O)c1cccc(C(=O)OCCc2ccc
cc2)c1 - Molecular Weight1
- 326.39
- 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 | 0.8935 | Relay (1.0) Calculated Property | |
| ΔfG° | -288.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -595.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.99 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.80 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.31 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.043 | Crippen Calculated Property | |
| McVol | 260.020 | ml/mol | McGowan Calculated Property |
| Pc | 1624.60 | kPa | Joback Calculated Property |
| Inp | [2674.00; 2674.00] |
|
|
| Inp | 2674.00 | NIST | |
| Inp | 2674.00 | NIST | |
| Tboil | 665.66 | K | Relay (1.0) Calculated Property |
| Tc | 897.15 | K | Relay (1.0) Calculated Property |
| Tfus | 276.50 | K | Relay (1.0) Calculated Property |
| Vc | 0.967 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [350.47; 827.27] | 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 | -1.79850e+01 | |||
| Coefficient B | 1.57692e+00 | |||
| Coefficient C | -8.70360e-04 | |||
| Coefficient D | 1.38700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 350.47 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 437.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 514.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 582.50 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 642.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 693.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 737.48 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 774.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 803.86 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 827.28 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0007339; 0.0000689] | Pa×s | [465.18; 736.37] |
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 | -1.36419e+01 | |||
| Coefficient B | 2.98866e+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. | 465.18 | |||
| Temperature range, max. | 736.37 | |||
| η | 0.0007339 | Pa×s | 465.18 | Calculated Property |
| η | 0.0004965 | Pa×s | 495.31 | Calculated Property |
| η | 0.0003512 | Pa×s | 525.44 | Calculated Property |
| η | 0.0002580 | Pa×s | 555.58 | Calculated Property |
| η | 0.0001956 | Pa×s | 585.71 | Calculated Property |
| η | 0.0001524 | Pa×s | 615.84 | Calculated Property |
| η | 0.0001215 | Pa×s | 645.97 | Calculated Property |
| η | 0.0000989 | Pa×s | 676.11 | Calculated Property |
| η | 0.0000819 | Pa×s | 706.24 | Calculated Property |
| η | 0.0000689 | Pa×s | 736.37 | Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, butyl phenylethyl ester.
Sources
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