- InChI
- InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3
- InChI Key
- BHIWKHZACMWKOJ-UHFFFAOYSA-N
- Formula
- C5H10O2
- SMILES
- COC(=O)C(C)C
- Molecular Weight1
- 102.13
- CAS
- 547-63-7
- Other Names
-
- (CH3)2CHC(O)OCH3
- 2-Methylpropanoic acid methyl ester
- 2-methylpropanoic acid, methyl ester
- METHYL ESTER ISOBUTYRIC ACID
- Methyl 2-methylpropionate
- Methyl isobutanoate
- Methyl methylpropanoate
- Methylester kyseliny isomaselne
- NSC 126780
- isobutyric acid, methyl ester
- methyl 2-methylpropanoate
- methyl isobutyrate
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- μ : Dipole Moment (debye).
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- ρc : Critical density (kg/m3).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- γ : Surface Tension (N/m).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- Zc : Critical Compressibility.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | [0.3620; 0.3620] |
|
|
| ω | 0.3620 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ω | 0.3620 | KDB | |
| PAff | 836.60 | kJ/mol | NIST |
| BasG | 805.70 | kJ/mol | NIST |
| μ | 2.00 | debye | KDB |
| ΔfH°gas | -448.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.55 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [33.40; 37.42] | kJ/mol |
|
| ΔvapH° | 37.42 | kJ/mol | NIST |
| ΔvapH° | 33.40 ± 0.02 | kJ/mol | NIST |
| IE | [9.86; 9.98] | eV |
|
| IE | 9.86 | eV | NIST |
| IE | 9.98 ± 0.02 | eV | NIST |
| log10WS | -0.63 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.815 | Crippen Calculated Property | |
| McVol | 88.750 | ml/mol | McGowan Calculated Property |
| Pc | [3430.00; 3434.92] | kPa |
|
| Pc | 3430.00 | kPa | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Pc | 3434.92 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 3430.00 | kPa | KDB |
| Pc | 3432.00 ± 81.06 | kPa | NIST |
| Pc | 3430.40 ± 40.00 | kPa | NIST |
| ρc | [301.19; 301.70] | kg/m3 |
|
| ρc | 301.19 ± 10.01 | kg/m3 | NIST |
| ρc | 301.70 ± 4.09 | kg/m3 | NIST |
| Inp | [623.00; 697.00] |
|
|
| Inp | 671.00 | NIST | |
| Inp | Outlier 628.00 | NIST | |
| Inp | Outlier 628.00 | NIST | |
| Inp | 665.00 | NIST | |
| Inp | 669.00 | NIST | |
| Inp | Outlier 623.00 | NIST | |
| Inp | 669.00 | NIST | |
| Inp | 665.00 | NIST | |
| Inp | 684.00 | NIST | |
| Inp | 685.00 | NIST | |
| Inp | 691.00 | NIST | |
| Inp | 690.00 | NIST | |
| Inp | 697.00 | NIST | |
| Inp | 684.00 | NIST | |
| Inp | 676.00 | NIST | |
| Inp | 667.00 | NIST | |
| Inp | 679.00 | NIST | |
| Inp | 673.00 | NIST | |
| Inp | 691.60 | NIST | |
| Inp | 694.00 | NIST | |
| Inp | 681.00 | NIST | |
| Inp | 673.00 | NIST | |
| Inp | 670.00 | NIST | |
| Inp | 681.00 | NIST | |
| Inp | 690.00 | NIST | |
| Inp | 665.00 | NIST | |
| Inp | 684.00 | NIST | |
| Inp | 673.00 | NIST | |
| Inp | 685.00 | NIST | |
| Inp | 684.00 | NIST | |
| Inp | 671.00 | NIST | |
| Inp | 681.00 | NIST | |
| Inp | 685.00 | NIST | |
| Inp | 665.00 | NIST | |
| Inp | 684.00 | NIST | |
| Ip | [900.00; 940.00] |
|
|
| Ip | 915.00 | NIST | |
| Ip | Outlier 900.00 | NIST | |
| Ip | 924.00 | NIST | |
| Ip | 910.00 | NIST | |
| Ip | 916.00 | NIST | |
| Ip | 924.00 | NIST | |
| Ip | 924.00 | NIST | |
| Ip | 903.00 | NIST | |
| Ip | 930.00 | NIST | |
| Ip | 919.00 | NIST | |
| Ip | 927.00 | NIST | |
| Ip | 921.00 | NIST | |
| Ip | 922.00 | NIST | |
| Ip | 919.00 | NIST | |
| Ip | 924.00 | NIST | |
| Ip | 924.00 | NIST | |
| Ip | 913.00 | NIST | |
| Ip | 920.00 | NIST | |
| Ip | 922.00 | NIST | |
| Ip | Outlier 940.00 | NIST | |
| Ip | 913.00 | NIST | |
| Ip | 903.00 | NIST | |
| Ip | 915.00 | NIST | |
| Ip | 930.00 | NIST | |
| Tboil | [355.70; 384.55] | K |
|
| Tboil | 365.60 | K | KDB |
| Tboil | 363.20 | K | NIST |
| Tboil | 365.50 | K | NIST |
| Tboil | 365.60 | K | NIST |
| Tboil | 372.15 ± 1.00 | K | NIST |
| Tboil | 365.15 ± 2.00 | K | NIST |
| Tboil | 367.00 ± 2.00 | K | NIST |
| Tboil | Outlier 355.70 ± 0.50 | K | NIST |
| Tboil | 365.45 ± 1.00 | K | NIST |
| Tboil | 365.50 ± 0.50 | K | NIST |
| Tboil | 365.45 ± 1.00 | K | NIST |
| Tboil | 365.70 ± 0.30 | K | NIST |
| Tboil | 364.95 ± 2.00 | K | NIST |
| Tboil | Outlier 384.55 ± 1.00 | K | NIST |
| Tboil | 365.45 ± 1.00 | K | NIST |
| Tboil | 365.00 ± 1.00 | K | NIST |
| Tboil | 365.55 ± 1.00 | K | NIST |
| Tboil | 365.45 ± 1.00 | K | NIST |
| Tc | [540.70; 546.80] | K |
|
| Tc | 540.70 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Tc | 540.80 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 540.80 | K | KDB |
| Tc | 540.70 ± 1.00 | K | NIST |
| Tc | 540.70 ± 1.00 | K | NIST |
| Tc | Outlier 546.80 ± 6.00 | K | NIST |
| Tfus | [187.15; 188.50] | K |
|
| Tfus | 188.30 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 188.40 | K | KDB |
| Tfus | 187.15 ± 1.50 | K | NIST |
| Tfus | 188.50 ± 0.25 | K | NIST |
| Vc | [0.339; 0.339] | m3/kmol |
|
| Vc | 0.339 | m3/kmol | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Vc | 0.339 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Vc | 0.339 | m3/kmol | KDB |
| Zc | [0.2585950; 0.2590000] |
|
|
| Zc | 0.2590000 | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value | |
| Zc | 0.2585950 | KDB |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [32.61; 40.10] | kJ/mol | [302.50; 449.50] |
|
| ΔvapH | 40.10 | kJ/mol | 302.50 | NIST |
| ΔvapH | 32.61 | kJ/mol | 365.60 | NIST |
| ΔvapH | 33.70 | kJ/mol | 449.50 | NIST |
| ρl | 891.00 | kg/m3 | 293.00 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [127.57; 285.93] | 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 | 2.20700e+01 | |||
| Coefficient B | 4.29960e-01 | |||
| Coefficient C | -1.56800e-04 | |||
| Coefficient D | -9.30000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 127.57 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 154.14 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 178.54 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 200.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 220.69 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 238.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 253.78 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 266.86 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 277.58 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 285.93 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0061887; 0.0002440] | Pa×s | [188.09; 378.52] |
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 | -1.15117e+01 | |||
| Coefficient B | 1.20878e+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. | 188.09 | |||
| Temperature range, max. | 378.52 | |||
| η | 0.0061887 | Pa×s | 188.09 | Calculated Property |
| η | 0.0032312 | Pa×s | 209.25 | Calculated Property |
| η | 0.0019009 | Pa×s | 230.41 | Calculated Property |
| η | 0.0012227 | Pa×s | 251.56 | Calculated Property |
| η | 0.0008422 | Pa×s | 272.72 | Calculated Property |
| η | 0.0006121 | Pa×s | 293.88 | Calculated Property |
| η | 0.0004644 | Pa×s | 315.04 | Calculated Property |
| η | 0.0003647 | Pa×s | 336.20 | Calculated Property |
| η | 0.0002948 | Pa×s | 357.36 | Calculated Property |
| η | 0.0002440 | Pa×s | 378.52 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.62] | kPa | [269.36; 388.34] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.48798e+01 | |||
| Coefficient B | -3.30681e+03 | |||
| Coefficient C | -4.27450e+01 | |||
| Temperature range, min. | 269.36 | |||
| Temperature range, max. | 388.34 | |||
| Pvap | 1.33 | kPa | 269.36 | Calculated Property |
| Pvap | 2.98 | kPa | 282.58 | Calculated Property |
| Pvap | 6.12 | kPa | 295.80 | Calculated Property |
| Pvap | 11.72 | kPa | 309.02 | Calculated Property |
| Pvap | 21.08 | kPa | 322.24 | Calculated Property |
| Pvap | 35.97 | kPa | 335.46 | Calculated Property |
| Pvap | 58.61 | kPa | 348.68 | Calculated Property |
| Pvap | 91.71 | kPa | 361.90 | Calculated Property |
| Pvap | 138.49 | kPa | 375.12 | Calculated Property |
| Pvap | 202.62 | kPa | 388.34 | Calculated Property |
| Pvap | [0.13; 3151.03] | kPa | [239.15; 535.58] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 8.51167e+01 | |||
| Coefficient B | -7.28577e+03 | |||
| Coefficient C | -1.04269e+01 | |||
| Coefficient D | 7.17430e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 239.15 | |||
| Temperature range, max. | 535.58 | |||
| Pvap | 0.13 | kPa | 239.15 | Calculated Property |
| Pvap | 1.52 | kPa | 272.09 | Calculated Property |
| Pvap | 9.51 | kPa | 305.02 | Calculated Property |
| Pvap | 38.99 | kPa | 337.96 | Calculated Property |
| Pvap | 118.56 | kPa | 370.90 | Calculated Property |
| Pvap | 291.07 | kPa | 403.83 | Calculated Property |
| Pvap | 611.05 | kPa | 436.77 | Calculated Property |
| Pvap | 1142.56 | kPa | 469.71 | Calculated Property |
| Pvap | 1959.70 | kPa | 502.64 | Calculated Property |
| Pvap | 3151.03 | kPa | 535.58 | Calculated Property |
| Pvap | [0.13; 101.81] | kPa | [239.10; 365.80] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.51592e+01 | |||
| Coefficient B | -3.45253e+03 | |||
| Coefficient C | -3.81130e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 239.10 | |||
| Temperature range, max. | 365.80 | |||
| Pvap | 0.13 | kPa | 239.10 | Calculated Property |
| Pvap | 0.41 | kPa | 253.18 | Calculated Property |
| Pvap | 1.10 | kPa | 267.26 | Calculated Property |
| Pvap | 2.62 | kPa | 281.33 | Calculated Property |
| Pvap | 5.70 | kPa | 295.41 | Calculated Property |
| Pvap | 11.44 | kPa | 309.49 | Calculated Property |
| Pvap | 21.42 | kPa | 323.57 | Calculated Property |
| Pvap | 37.82 | kPa | 337.64 | Calculated Property |
| Pvap | 63.44 | kPa | 351.72 | Calculated Property |
| Pvap | 101.81 | kPa | 365.80 | Calculated Property |
| Pvap | [101.91; 3029.36] | kPa | [365.80; 532.70] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.48871e+01 | |||
| Coefficient B | -3.46969e+03 | |||
| Coefficient C | -2.77230e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 365.80 | |||
| Temperature range, max. | 532.70 | |||
| Pvap | 101.91 | kPa | 365.80 | Calculated Property |
| Pvap | 173.77 | kPa | 384.34 | Calculated Property |
| Pvap | 281.09 | kPa | 402.89 | Calculated Property |
| Pvap | 434.54 | kPa | 421.43 | Calculated Property |
| Pvap | 645.95 | kPa | 439.98 | Calculated Property |
| Pvap | 927.99 | kPa | 458.52 | Calculated Property |
| Pvap | 1293.89 | kPa | 477.07 | Calculated Property |
| Pvap | 1757.16 | kPa | 495.61 | Calculated Property |
| Pvap | 2331.26 | kPa | 514.16 | Calculated Property |
| Pvap | 3029.36 | kPa | 532.70 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.04; 0.02] | N/m | [188.45; 365.65] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 5.68833e-02 | |||
| Coefficient B | -1.13100e-04 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 188.45 | |||
| Temperature range, max. | 365.65 | |||
| γ | 0.04 | N/m | 188.45 | Calculated Property |
| γ | 0.03 | N/m | 208.14 | Calculated Property |
| γ | 0.03 | N/m | 227.83 | Calculated Property |
| γ | 0.03 | N/m | 247.52 | Calculated Property |
| γ | 0.03 | N/m | 267.21 | Calculated Property |
| γ | 0.02 | N/m | 286.89 | Calculated Property |
| γ | 0.02 | N/m | 306.58 | Calculated Property |
| γ | 0.02 | N/m | 326.27 | Calculated Property |
| γ | 0.02 | N/m | 345.96 | Calculated Property |
| γ | 0.02 | N/m | 365.65 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-methyl-, methyl ester.
Sources
- KDB Vapor Pressure Data
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 ChEDL chemicals 1.5.2, from Kudchadker, A. P.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols. J. Chem. Eng. Data 2001, 46, 457-479.
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Modified solution calorimetry approach for determination of vaporization and sublimation enthalpies of branched-chain aliphatic and alkyl aromatic compounds at T = 298.15 K
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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