- InChI
- InChI=1S/C9H18O2/c1-5-6-7-8(10)11-9(2,3)4/h5-7H2,1-4H3
- InChI Key
- SCSLUABEVMLYEA-UHFFFAOYSA-N
- Formula
- C9H18O2
- SMILES
- CCCCC(=O)OC(C)(C)C
- Molecular Weight1
- 158.24
- CAS
- 23361-78-6
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : 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 | 0.4967 | Relay (1.0) Calculated Property | |
| ΔfG° | -282.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -579.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.518 | Crippen Calculated Property | |
| McVol | 145.110 | ml/mol | McGowan Calculated Property |
| Pc | 2361.07 | kPa | Joback Calculated Property |
| Inp | [957.00; 957.00] |
|
|
| Inp | 957.00 | NIST | |
| Inp | 957.00 | NIST | |
| I | [1135.00; 1135.00] |
|
|
| I | 1135.00 | NIST | |
| I | 1135.00 | NIST | |
| Tboil | 421.39 | K | Relay (1.0) Calculated Property |
| Tc | 607.62 | K | Relay (1.0) Calculated Property |
| Tfus | 195.28 | K | Relay (1.0) Calculated Property |
| Vc | 0.562 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [211.28; 493.22] | 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 | -4.35700e+00 | |||
| Coefficient B | 9.29880e-01 | |||
| Coefficient C | -5.43000e-04 | |||
| Coefficient D | 1.10700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 211.28 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 261.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 306.27 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 345.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 380.45 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 410.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 436.62 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 458.82 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 477.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 493.22 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0091767; 0.0002515] | Pa×s | [235.94; 449.07] |
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 | -1.22699e+01 | |||
| Coefficient B | 1.78814e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 235.94 | |||
| Temperature range, max. | 449.07 | |||
| η | 0.0091767 | Pa×s | 235.94 | Calculated Property |
| η | 0.0045969 | Pa×s | 259.62 | Calculated Property |
| η | 0.0025848 | Pa×s | 283.30 | Calculated Property |
| η | 0.0015884 | Pa×s | 306.98 | Calculated Property |
| η | 0.0010467 | Pa×s | 330.66 | Calculated Property |
| η | 0.0007292 | Pa×s | 354.35 | Calculated Property |
| η | 0.0005316 | Pa×s | 378.03 | Calculated Property |
| η | 0.0004022 | Pa×s | 401.71 | Calculated Property |
| η | 0.0003139 | Pa×s | 425.39 | Calculated Property |
| η | 0.0002515 | Pa×s | 449.07 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentanoic acid, 1,1-dimethylethyl ester.
Sources
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