- InChI
- InChI=1S/C11H22O2/c1-7-13-10(12)9(8(2)3)11(4,5)6/h8-9H,7H2,1-6H3
- InChI Key
- RSBMHLDDEJRKMZ-UHFFFAOYSA-N
- Formula
- C11H22O2
- SMILES
- CCOC(=O)C(C(C)C)C(C)(C)C
- Molecular Weight1
- 186.30
- Other Names
-
- Butanoic acid, 2-isopropyl-3,3-dimethyl, ethyl ester
- 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.
- 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 | 0.4542 | Relay (1.0) Calculated Property | |
| ΔfG° | -270.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -582.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.39 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.868 | Crippen Calculated Property | |
| McVol | 173.290 | ml/mol | McGowan Calculated Property |
| Pc | 2003.70 | kPa | Joback Calculated Property |
| Inp | [1102.00; 1102.00] |
|
|
| Inp | 1102.00 | NIST | |
| Inp | 1102.00 | NIST | |
| Tboil | 438.75 | K | Relay (1.0) Calculated Property |
| Tc | 655.67 | K | Relay (1.0) Calculated Property |
| Tfus | 238.47 | K | Relay (1.0) Calculated Property |
| Vc | 0.601 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [253.08; 597.48] | 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 | -9.53900e+00 | |||
| Coefficient B | 1.13172e+00 | |||
| Coefficient C | -6.58200e-04 | |||
| Coefficient D | 1.33500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 253.08 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 314.37 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 368.92 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 417.15 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 459.48 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 496.34 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 528.15 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 555.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 578.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 597.48 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0225699; 0.0001980] | Pa×s | [228.48; 483.37] |
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 | -1.27727e+01 | |||
| Coefficient B | 2.05210e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 228.48 | |||
| Temperature range, max. | 483.37 | |||
| η | 0.0225699 | Pa×s | 228.48 | Calculated Property |
| η | 0.0083821 | Pa×s | 256.80 | Calculated Property |
| η | 0.0037900 | Pa×s | 285.12 | Calculated Property |
| η | 0.0019779 | Pa×s | 313.44 | Calculated Property |
| η | 0.0011497 | Pa×s | 341.76 | Calculated Property |
| η | 0.0007262 | Pa×s | 370.08 | Calculated Property |
| η | 0.0004896 | Pa×s | 398.41 | Calculated Property |
| η | 0.0003479 | Pa×s | 426.73 | Calculated Property |
| η | 0.0002579 | Pa×s | 455.05 | Calculated Property |
| η | 0.0001980 | Pa×s | 483.37 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3,3-dimethyl-2-(1-methylethyl), ethyl ester.
Sources
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