- InChI
- InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3
- InChI Key
- DUAXUBMIVRZGCO-UHFFFAOYSA-N
- Formula
- C9H18O2
- SMILES
- CCC(C)COC(=O)C(C)C
- Molecular Weight1
- 158.24
- CAS
- 2445-69-4
- Other Names
-
- 2-Methylbutyl 2-methylpropanoate
- 2-Methylbutyl isobutanoate
- 2-Methylbutyl isobutyrate
- 2-Metylbutyl Isobutyrate
- Isobutyric acid, 2-methylbutyl ester
- ω : Acentric Factor.
- 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).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor 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 | 0.5003 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -572.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 48.25 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.64 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.232 | Crippen Calculated Property | |
| McVol | 145.110 | ml/mol | McGowan Calculated Property |
| Pc | 2354.20 | kPa | Joback Calculated Property |
| Inp | [989.00; 1023.00] |
|
|
| Inp | 1001.00 | NIST | |
| Inp | 1002.00 | NIST | |
| Inp | 989.00 | NIST | |
| Inp | 1016.70 | NIST | |
| Inp | 1014.00 | NIST | |
| Inp | 1001.00 | NIST | |
| Inp | 1004.00 | NIST | |
| Inp | 1017.00 | NIST | |
| Inp | 1014.00 | NIST | |
| Inp | 1002.00 | NIST | |
| Inp | 1002.00 | NIST | |
| Inp | 1021.50 | NIST | |
| Inp | 1002.00 | NIST | |
| Inp | 1002.00 | NIST | |
| Inp | 991.00 | NIST | |
| Inp | 1002.00 | NIST | |
| Inp | 999.00 | NIST | |
| Inp | 1015.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | 1002.00 | NIST | |
| Inp | 1002.00 | NIST | |
| Inp | 1004.00 | NIST | |
| Inp | 1021.50 | NIST | |
| Inp | 1001.00 | NIST | |
| Inp | 989.00 | NIST | |
| I | [1185.00; 1203.00] |
|
|
| I | 1199.00 | NIST | |
| I | 1185.00 | NIST | |
| I | 1203.00 | NIST | |
| I | 1194.00 | NIST | |
| I | 1203.00 | NIST | |
| I | 1203.00 | NIST | |
| I | 1196.00 | NIST | |
| I | 1185.00 | NIST | |
| Tboil | 432.24 | K | Relay (1.0) Calculated Property |
| Tc | 614.16 | K | Relay (1.0) Calculated Property |
| Tfus | 181.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.544 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [212.11; 492.83] | 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 | 1.67520e+01 | |||
| Coefficient B | 8.15880e-01 | |||
| Coefficient C | -3.77600e-04 | |||
| Coefficient D | 3.78000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 212.11 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 259.81 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 303.09 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 342.10 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 376.93 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 407.73 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 434.59 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 457.65 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 477.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 492.83 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0178089; 0.0002282] | Pa×s | [203.52; 448.56] |
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 | -1.20039e+01 | |||
| Coefficient B | 1.62324e+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. | 203.52 | |||
| Temperature range, max. | 448.56 | |||
| η | 0.0178089 | Pa×s | 203.52 | Calculated Property |
| η | 0.0069490 | Pa×s | 230.75 | Calculated Property |
| η | 0.0033073 | Pa×s | 257.97 | Calculated Property |
| η | 0.0018138 | Pa×s | 285.20 | Calculated Property |
| η | 0.0011046 | Pa×s | 312.43 | Calculated Property |
| η | 0.0007283 | Pa×s | 339.65 | Calculated Property |
| η | 0.0005108 | Pa×s | 366.88 | Calculated Property |
| η | 0.0003763 | Pa×s | 394.11 | Calculated Property |
| η | 0.0002884 | Pa×s | 421.34 | Calculated Property |
| η | 0.0002282 | Pa×s | 448.56 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [328.52; 489.38] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.36055e+01 | |||
| Coefficient B | -3.53677e+03 | |||
| Coefficient C | -6.29560e+01 | |||
| Temperature range, min. | 328.52 | |||
| Temperature range, max. | 489.38 | |||
| Pvap | 1.33 | kPa | 328.52 | Calculated Property |
| Pvap | 3.09 | kPa | 346.39 | Calculated Property |
| Pvap | 6.47 | kPa | 364.27 | Calculated Property |
| Pvap | 12.49 | kPa | 382.14 | Calculated Property |
| Pvap | 22.48 | kPa | 400.01 | Calculated Property |
| Pvap | 38.12 | kPa | 417.89 | Calculated Property |
| Pvap | 61.47 | kPa | 435.76 | Calculated Property |
| Pvap | 94.88 | kPa | 453.63 | Calculated Property |
| Pvap | 140.99 | kPa | 471.51 | Calculated Property |
| Pvap | 202.66 | kPa | 489.38 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-methyl-, 2-methylbutyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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