- InChI
- InChI=1S/C9H15ClO2/c1-3-5-8(2)12-9(11)6-4-7-10/h3,8H,1,4-7H2,2H3
- InChI Key
- KQZAXWWCVYQANZ-UHFFFAOYSA-N
- Formula
- C9H15ClO2
- SMILES
- C=CCC(C)OC(=O)CCCCl
- Molecular Weight1
- 190.67
- 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.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -493.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.91 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.513 | Crippen Calculated Property | |
| McVol | 153.050 | ml/mol | McGowan Calculated Property |
| Inp | [1205.00; 1232.00] |
|
|
| Inp | 1220.00 | NIST | |
| Inp | 1205.00 | NIST | |
| Inp | 1227.00 | NIST | |
| Inp | 1232.00 | NIST | |
| I | [1730.00; 1748.00] |
|
|
| I | 1730.00 | NIST | |
| I | 1748.00 | NIST | |
| Tboil | 470.28 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [216.02; 472.05] | 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 | 2.83340e+01 | |||
| Coefficient B | 7.96720e-01 | |||
| Coefficient C | -4.17700e-04 | |||
| Coefficient D | 6.47000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 216.02 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 260.78 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 300.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 336.84 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 368.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 396.31 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 420.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 440.84 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 458.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 472.05 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0068530; 0.0002508] | Pa×s | [246.68; 476.57] |
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 | -1.18405e+01 | |||
| Coefficient B | 1.69158e+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. | 246.68 | |||
| Temperature range, max. | 476.57 | |||
| η | 0.0068530 | Pa×s | 246.68 | Calculated Property |
| η | 0.0036011 | Pa×s | 272.22 | Calculated Property |
| η | 0.0021131 | Pa×s | 297.77 | Calculated Property |
| η | 0.0013490 | Pa×s | 323.31 | Calculated Property |
| η | 0.0009197 | Pa×s | 348.85 | Calculated Property |
| η | 0.0006606 | Pa×s | 374.40 | Calculated Property |
| η | 0.0004950 | Pa×s | 399.94 | Calculated Property |
| η | 0.0003840 | Pa×s | 425.49 | Calculated Property |
| η | 0.0003066 | Pa×s | 451.03 | Calculated Property |
| η | 0.0002508 | Pa×s | 476.57 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 4-chloro, 1-methyl-3-butenyl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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