- InChI
- InChI=1S/C15H17ClO3/c1-10-5-2-3-8-13(10)19-15(18)12-7-4-6-11(9-12)14(16)17/h4,6-7,9-10,13H,2-3,5,8H2,1H3
- InChI Key
- QMIRDWFKWIOXMX-UHFFFAOYSA-N
- Formula
- C15H17ClO3
- SMILES
-
CC1CCCCC1OC(=O)c1cccc(C(=O)Cl)
c1 - Molecular Weight1
- 280.75
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -552.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.40 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.801 | Crippen Calculated Property | |
| McVol | 208.840 | ml/mol | McGowan Calculated Property |
| Pc | 2185.64 | kPa | Joback Calculated Property |
| Inp | [2120.00; 2120.00] |
|
|
| Inp | 2120.00 | NIST | |
| Inp | 2120.00 | NIST | |
| Tboil | 611.96 | K | Relay (1.0) Calculated Property |
| Tc | 857.19 | K | Relay (1.0) Calculated Property |
| Tfus | 299.62 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [263.80; 668.76] | 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 | -4.43600e+01 | |||
| Coefficient B | 1.31002e+00 | |||
| Coefficient C | -6.89060e-04 | |||
| Coefficient D | 9.21600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 263.80 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 336.93 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 402.36 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 460.36 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 511.22 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 555.25 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 592.72 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 623.94 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 649.19 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 668.76 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0015946; 0.0001851] | Pa×s | [423.07; 683.87] |
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 | -1.20875e+01 | |||
| Coefficient B | 2.38881e+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. | 423.07 | |||
| Temperature range, max. | 683.87 | |||
| η | 0.0015946 | Pa×s | 423.07 | Calculated Property |
| η | 0.0011103 | Pa×s | 452.05 | Calculated Property |
| η | 0.0008076 | Pa×s | 481.02 | Calculated Property |
| η | 0.0006090 | Pa×s | 510.00 | Calculated Property |
| η | 0.0004735 | Pa×s | 538.98 | Calculated Property |
| η | 0.0003776 | Pa×s | 567.96 | Calculated Property |
| η | 0.0003079 | Pa×s | 596.93 | Calculated Property |
| η | 0.0002558 | Pa×s | 625.91 | Calculated Property |
| η | 0.0002161 | Pa×s | 654.89 | Calculated Property |
| η | 0.0001851 | Pa×s | 683.87 | Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, monochloride, 2-methylcyclohexyl ester.
Sources
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