- InChI
- InChI=1S/C25H32O4/c1-2-3-4-5-6-10-18-28-24(26)22-16-11-17-23(20-22)25(27)29-19-12-15-21-13-8-7-9-14-21/h7-9,11,13-14,16-17,20H,2-6,10,12,15,18-19H2,1H3
- InChI Key
- XHGGUJXDCSYPJS-UHFFFAOYSA-N
- Formula
- C25H32O4
- SMILES
-
CCCCCCCCOC(=O)c1cccc(C(=O)OCCC
c2ccccc2)c1 - Molecular Weight1
- 396.52
- 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 | 1.0991 | Relay (1.0) Calculated Property | |
| ΔfG° | -245.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -705.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 56.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 119.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.993 | Crippen Calculated Property | |
| McVol | 330.470 | ml/mol | McGowan Calculated Property |
| Pc | 1140.57 | kPa | Joback Calculated Property |
| Inp | [3217.00; 3217.00] |
|
|
| Inp | 3217.00 | NIST | |
| Inp | 3217.00 | NIST | |
| Tboil | 704.98 | K | Relay (1.0) Calculated Property |
| Tc | 931.65 | K | Relay (1.0) Calculated Property |
| Tfus | 296.42 | K | Relay (1.0) Calculated Property |
| Vc | 1.237 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [456.54; 1085.23] | 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 | -2.25300e+01 | |||
| Coefficient B | 2.05192e+00 | |||
| Coefficient C | -1.14236e-03 | |||
| Coefficient D | 1.98200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 456.54 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 569.19 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 669.69 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 758.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 836.69 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 904.46 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 962.57 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1011.65 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1052.33 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1085.23 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0004061; 0.0000372] | Pa×s | [521.53; 815.46] |
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 | -1.44423e+01 | |||
| Coefficient B | 3.45946e+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. | 521.53 | |||
| Temperature range, max. | 815.46 | |||
| η | 0.0004061 | Pa×s | 521.53 | Calculated Property |
| η | 0.0002747 | Pa×s | 554.19 | Calculated Property |
| η | 0.0001941 | Pa×s | 586.85 | Calculated Property |
| η | 0.0001422 | Pa×s | 619.51 | Calculated Property |
| η | 0.0001075 | Pa×s | 652.17 | Calculated Property |
| η | 0.0000835 | Pa×s | 684.82 | Calculated Property |
| η | 0.0000663 | Pa×s | 717.48 | Calculated Property |
| η | 0.0000538 | Pa×s | 750.14 | Calculated Property |
| η | 0.0000444 | Pa×s | 782.80 | Calculated Property |
| η | 0.0000372 | Pa×s | 815.46 | Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, octyl 3-phenylpropyl ester.
Sources
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