- InChI
- InChI=1S/C18H19ClO3/c19-13-5-4-8-18(20)22-17-11-9-16(10-12-17)21-14-15-6-2-1-3-7-15/h1-3,6-7,9-12H,4-5,8,13-14H2
- InChI Key
- WXPUTBOXHOZGMQ-UHFFFAOYSA-N
- Formula
- C18H19ClO3
- SMILES
-
O=C(CCCCCl)Oc1ccc(OCc2ccccc2)c
c1 - Molecular Weight1
- 318.80
- 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).
- 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 |
|---|---|---|---|
| ΔfusH° | 39.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.02 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.42 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.580 | Crippen Calculated Property | |
| McVol | 242.510 | ml/mol | McGowan Calculated Property |
| Inp | [2596.00; 2596.00] |
|
|
| Inp | 2596.00 | NIST | |
| Inp | 2596.00 | NIST | |
| Tboil | 657.79 | K | Relay (1.0) Calculated Property |
| Tfus | 326.99 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 | [320.51; 742.76] | 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 | -3.18500e+00 | |||
| Coefficient B | 1.38530e+00 | |||
| Coefficient C | -7.65560e-04 | |||
| Coefficient D | 1.26200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 320.51 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 396.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 464.59 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 524.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 577.30 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 622.89 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 661.82 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 694.52 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 721.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 742.76 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0007435; 0.0000858] | Pa×s | [452.46; 708.47] |
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 | -1.31804e+01 | |||
| Coefficient B | 2.70403e+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. | 452.46 | |||
| Temperature range, max. | 708.47 | |||
| η | 0.0007435 | Pa×s | 452.46 | Calculated Property |
| η | 0.0005221 | Pa×s | 480.91 | Calculated Property |
| η | 0.0003814 | Pa×s | 509.35 | Calculated Property |
| η | 0.0002880 | Pa×s | 537.80 | Calculated Property |
| η | 0.0002237 | Pa×s | 566.24 | Calculated Property |
| η | 0.0001780 | Pa×s | 594.69 | Calculated Property |
| η | 0.0001447 | Pa×s | 623.13 | Calculated Property |
| η | 0.0001197 | Pa×s | 651.58 | Calculated Property |
| η | 0.0001006 | Pa×s | 680.03 | Calculated Property |
| η | 0.0000858 | Pa×s | 708.47 | Calculated Property |
Similar Compounds
Find more compounds similar to 5-Chlorovaleric acid, 4-benzyloxyphenyl 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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