- InChI
- InChI=1S/C21H24O4/c1-2-3-14-24-20(22)18-12-7-13-19(16-18)21(23)25-15-8-11-17-9-5-4-6-10-17/h4-7,9-10,12-13,16H,2-3,8,11,14-15H2,1H3
- InChI Key
- XAIRZZVNJGSSNO-UHFFFAOYSA-N
- Formula
- C21H24O4
- SMILES
-
CCCCOC(=O)c1cccc(C(=O)OCCCc2cc
ccc2)c1 - Molecular Weight1
- 340.41
- 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 | 0.9351 | Relay (1.0) Calculated Property | |
| ΔfG° | -279.61 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -624.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 46.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.433 | Crippen Calculated Property | |
| McVol | 274.110 | ml/mol | McGowan Calculated Property |
| Pc | 1505.81 | kPa | Joback Calculated Property |
| Inp | [2789.00; 2789.00] |
|
|
| Inp | 2789.00 | NIST | |
| Inp | 2789.00 | NIST | |
| Tboil | 676.28 | K | Relay (1.0) Calculated Property |
| Tc | 902.97 | K | Relay (1.0) Calculated Property |
| Tfus | 287.06 | K | Relay (1.0) Calculated Property |
| Vc | 1.021 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [371.68; 878.87] | 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 | -1.88940e+01 | |||
| Coefficient B | 1.67192e+00 | |||
| Coefficient C | -9.24760e-04 | |||
| Coefficient D | 1.50600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 371.68 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 463.52 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 545.38 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 617.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 681.05 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 735.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 782.50 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 821.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 853.55 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 878.87 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006566; 0.0000616] | Pa×s | [476.45; 751.18] |
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 | -1.37988e+01 | |||
| Coefficient B | 3.08282e+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. | 476.45 | |||
| Temperature range, max. | 751.18 | |||
| η | 0.0006566 | Pa×s | 476.45 | Calculated Property |
| η | 0.0004447 | Pa×s | 506.98 | Calculated Property |
| η | 0.0003149 | Pa×s | 537.50 | Calculated Property |
| η | 0.0002313 | Pa×s | 568.03 | Calculated Property |
| η | 0.0001754 | Pa×s | 598.55 | Calculated Property |
| η | 0.0001366 | Pa×s | 629.08 | Calculated Property |
| η | 0.0001089 | Pa×s | 659.60 | Calculated Property |
| η | 0.0000886 | Pa×s | 690.13 | Calculated Property |
| η | 0.0000733 | Pa×s | 720.66 | Calculated Property |
| η | 0.0000616 | Pa×s | 751.18 | Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, butyl 3-phenylpropyl ester.
Sources
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