- InChI
- InChI=1S/C19H27ClO2/c1-2-3-4-5-6-7-8-9-10-15-22-19(21)16-17-11-13-18(20)14-12-17/h9-14H,2-8,15-16H2,1H3/b10-9-
- InChI Key
- XCNFLAOJPRZLSG-MDZDMXLPSA-N
- Formula
- C19H27ClO2
- SMILES
-
CCCCCCCC/C=C/COC(=O)Cc1ccc(Cl)
cc1 - Molecular Weight1
- 322.88
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- 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 |
|---|---|---|---|
| ΔfusH° | 47.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.94 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.732 | Crippen Calculated Property | |
| McVol | 270.190 | ml/mol | McGowan Calculated Property |
| Inp | [2361.00; 2361.00] |
|
|
| Inp | 2361.00 | NIST | |
| Inp | 2361.00 | NIST | |
| Tboil | 626.41 | K | Relay (1.0) Calculated Property |
| Tc | 835.74 | K | Relay (1.0) Calculated Property |
| Tfus | 274.28 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [369.58; 863.79] | 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 | -9.87100e+00 | |||
| Coefficient B | 1.64242e+00 | |||
| Coefficient C | -9.83560e-04 | |||
| Coefficient D | 2.14800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 369.58 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 457.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 535.74 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 604.72 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 665.19 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 717.84 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 763.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 802.38 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 835.64 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 863.79 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0011192; 0.0000909] | Pa×s | [410.00; 675.51] |
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 | -1.31827e+01 | |||
| Coefficient B | 2.61892e+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. | 410.00 | |||
| Temperature range, max. | 675.51 | |||
| η | 0.0011192 | Pa×s | 410.00 | Calculated Property |
| η | 0.0007290 | Pa×s | 439.50 | Calculated Property |
| η | 0.0005011 | Pa×s | 469.00 | Calculated Property |
| η | 0.0003601 | Pa×s | 498.50 | Calculated Property |
| η | 0.0002685 | Pa×s | 528.01 | Calculated Property |
| η | 0.0002065 | Pa×s | 557.51 | Calculated Property |
| η | 0.0001631 | Pa×s | 587.01 | Calculated Property |
| η | 0.0001317 | Pa×s | 616.51 | Calculated Property |
| η | 0.0001085 | Pa×s | 646.01 | Calculated Property |
| η | 0.0000909 | Pa×s | 675.51 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetic acid, 4-chloro-, undec-2-en-1-yl 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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