- InChI
- InChI=1S/C15H19ClO3/c1-4-15(5-2,13(16)17)14(18)19-10-12-8-6-7-11(3)9-12/h6-9H,4-5,10H2,1-3H3
- InChI Key
- OBGBKKJGWIPFIC-UHFFFAOYSA-N
- Formula
- C15H19ClO3
- SMILES
-
CCC(CC)(C(=O)Cl)C(=O)OCc1cccc(
C)c1 - Molecular Weight1
- 282.76
- 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).
- 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 | 0.6238 | Relay (1.0) Calculated Property | |
| ΔfG° | -270.18 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -537.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 79.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.610 | Crippen Calculated Property | |
| McVol | 219.700 | ml/mol | McGowan Calculated Property |
| Pc | 1903.58 | kPa | Joback Calculated Property |
| Inp | [1830.00; 1830.00] |
|
|
| Inp | 1830.00 | NIST | |
| Inp | 1830.00 | NIST | |
| Tboil | 575.86 | K | Relay (1.0) Calculated Property |
| Tc | 806.40 | K | Relay (1.0) Calculated Property |
| Tfus | 296.77 | K | Relay (1.0) Calculated Property |
| Vc | 0.762 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [298.19; 678.49] | 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 | -9.16700e+00 | |||
| Coefficient B | 1.34026e+00 | |||
| Coefficient C | -8.35260e-04 | |||
| Coefficient D | 1.82660e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 298.19 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 368.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 430.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 484.69 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 531.66 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 571.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 606.26 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 635.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 658.94 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 678.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0013595; 0.0001333] | Pa×s | [422.35; 656.14] |
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 | -1.31184e+01 | |||
| Coefficient B | 2.75277e+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. | 422.35 | |||
| Temperature range, max. | 656.14 | |||
| η | 0.0013595 | Pa×s | 422.35 | Calculated Property |
| η | 0.0009319 | Pa×s | 448.33 | Calculated Property |
| η | 0.0006658 | Pa×s | 474.30 | Calculated Property |
| η | 0.0004926 | Pa×s | 500.28 | Calculated Property |
| η | 0.0003754 | Pa×s | 526.26 | Calculated Property |
| η | 0.0002935 | Pa×s | 552.23 | Calculated Property |
| η | 0.0002346 | Pa×s | 578.21 | Calculated Property |
| η | 0.0001912 | Pa×s | 604.18 | Calculated Property |
| η | 0.0001585 | Pa×s | 630.16 | Calculated Property |
| η | 0.0001333 | Pa×s | 656.14 | Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, monochloride, 3-methylbenzyl ester.
Sources
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