- InChI
- InChI=1S/C9H17ClO2/c1-4-9(2,3)12-8(11)6-5-7-10/h4-7H2,1-3H3
- InChI Key
- RRLWZGBKVDJTRH-UHFFFAOYSA-N
- Formula
- C9H17ClO2
- SMILES
- CCC(C)(C)OC(=O)CCCCl
- Molecular Weight1
- 192.68
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -610.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.93 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.737 | Crippen Calculated Property | |
| McVol | 157.350 | ml/mol | McGowan Calculated Property |
| Inp | [1180.00; 1207.00] |
|
|
| Inp | 1184.00 | NIST | |
| Inp | 1180.00 | NIST | |
| Inp | Outlier 1207.00 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1188.00 | NIST | |
| Inp | 1184.00 | NIST | |
| I | [1552.00; 1583.00] |
|
|
| I | 1565.00 | NIST | |
| I | 1583.00 | NIST | |
| I | 1552.00 | NIST | |
| I | 1556.00 | NIST | |
| I | 1565.00 | NIST | |
| Tboil | 474.36 | 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 | [224.69; 501.49] | 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 | 8.53400e+00 | |||
| Coefficient B | 9.36660e-01 | |||
| Coefficient C | -5.63400e-04 | |||
| Coefficient D | 1.19700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 224.69 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 274.69 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 319.00 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 357.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 392.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 421.53 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 446.85 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 468.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 486.45 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 501.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0067604; 0.0002539] | Pa×s | [265.86; 479.30] |
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 | -1.23669e+01 | |||
| Coefficient B | 1.95946e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 265.86 | |||
| Temperature range, max. | 479.30 | |||
| η | 0.0067604 | Pa×s | 265.86 | Calculated Property |
| η | 0.0036969 | Pa×s | 289.58 | Calculated Property |
| η | 0.0022150 | Pa×s | 313.29 | Calculated Property |
| η | 0.0014264 | Pa×s | 337.01 | Calculated Property |
| η | 0.0009732 | Pa×s | 360.72 | Calculated Property |
| η | 0.0006961 | Pa×s | 384.44 | Calculated Property |
| η | 0.0005177 | Pa×s | 408.15 | Calculated Property |
| η | 0.0003977 | Pa×s | 431.87 | Calculated Property |
| η | 0.0003141 | Pa×s | 455.58 | Calculated Property |
| η | 0.0002539 | Pa×s | 479.30 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 4-chloro, 1,1-dimethylpropyl 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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property mean.
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