- InChI
- InChI=1S/C20H13ClO3/c21-19(22)15-9-6-10-16(13-15)20(23)24-18-12-5-4-11-17(18)14-7-2-1-3-8-14/h1-13H
- InChI Key
- QDHKTUJFUZDDEA-UHFFFAOYSA-N
- Formula
- C20H13ClO3
- SMILES
-
O=C(Cl)c1cccc(C(=O)Oc2ccccc2-c
2ccccc2)c1 - Molecular Weight1
- 336.77
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -216.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 116.37 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.57 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.952 | Crippen Calculated Property | |
| McVol | 242.630 | ml/mol | McGowan Calculated Property |
| Inp | [2714.00; 2714.00] |
|
|
| Inp | 2714.00 | NIST | |
| Inp | 2714.00 | NIST | |
| Tboil | 683.15 | K | Relay (1.0) Calculated Property |
| Tfus | 361.54 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [293.76; 694.89] | 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 | -4.27500e+01 | |||
| Coefficient B | 1.47210e+00 | |||
| Coefficient C | -9.30820e-04 | |||
| Coefficient D | 1.96360e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 293.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 370.24 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 437.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 495.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 545.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 588.11 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 623.67 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 652.91 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 676.44 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 694.89 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0005301; 0.0000842] | Pa×s | [541.64; 811.38] |
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 | -1.30786e+01 | |||
| Coefficient B | 2.99861e+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. | 541.64 | |||
| Temperature range, max. | 811.38 | |||
| η | 0.0005301 | Pa×s | 541.64 | Calculated Property |
| η | 0.0003966 | Pa×s | 571.61 | Calculated Property |
| η | 0.0003054 | Pa×s | 601.58 | Calculated Property |
| η | 0.0002410 | Pa×s | 631.55 | Calculated Property |
| η | 0.0001944 | Pa×s | 661.52 | Calculated Property |
| η | 0.0001597 | Pa×s | 691.50 | Calculated Property |
| η | 0.0001334 | Pa×s | 721.47 | Calculated Property |
| η | 0.0001130 | Pa×s | 751.44 | Calculated Property |
| η | 0.0000970 | Pa×s | 781.41 | Calculated Property |
| η | 0.0000842 | Pa×s | 811.38 | Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, monochloride, 2-biphenyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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