- InChI
- InChI=1S/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3
- InChI Key
- KIYWRWLZHQZKKD-UHFFFAOYSA-N
- Formula
- C7H14O3
- SMILES
- CCOC(=O)C(C)(O)CC
- Molecular Weight1
- 146.18
- CAS
- 77-70-3
- Other Names
-
- ethyl 2-hydroxy-2-methylbutanoate
- ethyl 2-hydroxy-2-methylbutyrate
- 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 | 0.6333 | Relay (1.0) Calculated Property | |
| ΔfG° | -436.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -694.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.710 | Crippen Calculated Property | |
| McVol | 122.800 | ml/mol | McGowan Calculated Property |
| Pc | 3177.55 | kPa | Joback Calculated Property |
| Inp | [902.00; 910.00] |
|
|
| Inp | 910.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 910.00 | NIST | |
| I | [1280.00; 1303.00] |
|
|
| I | 1301.00 | NIST | |
| I | 1280.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1303.00 | NIST | |
| I | 1280.00 | NIST | |
| I | 1299.00 | NIST | |
| I | 1301.00 | NIST | |
| Tboil | 443.72 | K | Relay (1.0) Calculated Property |
| Tc | 632.77 | K | Relay (1.0) Calculated Property |
| Tfus | 239.14 | K | Relay (1.0) Calculated Property |
| Vc | 0.466 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [181.36; 408.71] | 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 | 2.75200e+00 | |||
| Coefficient B | 7.73860e-01 | |||
| Coefficient C | -4.64600e-04 | |||
| Coefficient D | 9.67000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 181.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 222.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 259.24 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 291.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 319.45 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 343.69 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 364.43 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 381.98 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 396.64 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 408.71 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0339385; 0.0001941] | Pa×s | [274.22; 478.23] |
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 | -1.54881e+01 | |||
| Coefficient B | 3.31941e+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. | 274.22 | |||
| Temperature range, max. | 478.23 | |||
| η | 0.0339385 | Pa×s | 274.22 | Calculated Property |
| η | 0.0134679 | Pa×s | 296.89 | Calculated Property |
| η | 0.0060933 | Pa×s | 319.56 | Calculated Property |
| η | 0.0030622 | Pa×s | 342.22 | Calculated Property |
| η | 0.0016763 | Pa×s | 364.89 | Calculated Property |
| η | 0.0009846 | Pa×s | 387.56 | Calculated Property |
| η | 0.0006134 | Pa×s | 410.23 | Calculated Property |
| η | 0.0004015 | Pa×s | 432.90 | Calculated Property |
| η | 0.0002742 | Pa×s | 455.57 | Calculated Property |
| η | 0.0001941 | Pa×s | 478.23 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-hydroxy-2-methyl-, ethyl ester.
Sources
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