- InChI
- InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
- InChI Key
- RGFNRWTWDWVHDD-UHFFFAOYSA-N
- Formula
- C8H16O2
- SMILES
- CCCC(=O)OCC(C)C
- Molecular Weight1
- 144.21
- CAS
- 539-90-2
- Other Names
-
- 2-Methylpropyl butanoate
- 2-Methylpropyl butyrate
- Butanoic acid, methyl propyl ester
- Butyric acid, isobutyl ester
- Isobutyl butanoate
- Isobutyl butyrate
- Isobutyl ester of butanoic acid
- Isobutyl n-butyrate
- NSC 406938
- n-Butyric acid isobutyl ester
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- 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).
- ρl : Liquid Density (kg/m3).
- 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 | 0.5103 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4837.10 | kJ/mol | NIST |
| ΔfH°gas | -538.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.87 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.01 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.986 | Crippen Calculated Property | |
| McVol | 131.020 | ml/mol | McGowan Calculated Property |
| Pc | 2450.00 | kPa | KDB |
| Inp | [915.00; 961.00] |
|
|
| Inp | 940.30 | NIST | |
| Inp | 930.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 956.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 940.00 | NIST | |
| Inp | 939.00 | NIST | |
| Inp | Outlier 915.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 929.00 | NIST | |
| Inp | 938.00 | NIST | |
| Inp | 937.00 | NIST | |
| Inp | 939.00 | NIST | |
| Inp | 937.00 | NIST | |
| Inp | 937.00 | NIST | |
| Inp | 945.00 | NIST | |
| Inp | 945.00 | NIST | |
| Inp | 945.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 935.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 920.00 | NIST | |
| Inp | 961.00 | NIST | |
| Inp | 939.00 | NIST | |
| Inp | 958.00 | NIST | |
| Inp | 961.00 | NIST | |
| Inp | 953.00 | NIST | |
| Inp | 955.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 961.00 | NIST | |
| Inp | 938.00 | NIST | |
| Inp | 935.00 | NIST | |
| Inp | 935.00 | NIST | |
| Inp | 935.00 | NIST | |
| Inp | 939.00 | NIST | |
| Inp | 939.00 | NIST | |
| Inp | 955.00 | NIST | |
| Inp | 958.00 | NIST | |
| Inp | 933.00 | NIST | |
| Inp | 941.00 | NIST | |
| Inp | 940.00 | NIST | |
| Inp | 939.00 | NIST | |
| Inp | 920.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 933.00 | NIST | |
| I | [1139.00; 1185.00] |
|
|
| I | Outlier 1185.00 | NIST | |
| I | 1171.00 | NIST | |
| I | 1165.00 | NIST | |
| I | 1139.00 | NIST | |
| I | 1157.00 | NIST | |
| I | 1170.00 | NIST | |
| I | 1160.00 | NIST | |
| I | 1162.00 | NIST | |
| I | 1152.00 | NIST | |
| I | 1174.00 | NIST | |
| I | 1158.00 | NIST | |
| I | 1159.00 | NIST | |
| I | 1161.00 | NIST | |
| I | 1152.00 | NIST | |
| I | 1156.00 | NIST | |
| I | 1152.00 | NIST | |
| I | 1156.00 | NIST | |
| I | 1146.00 | NIST | |
| I | 1152.00 | NIST | |
| I | 1139.00 | NIST | |
| I | 1158.00 | NIST | |
| I | 1162.00 | NIST | |
| I | Outlier 1185.00 | NIST | |
| I | 1170.00 | NIST | |
| Tboil | [429.15; 430.15] | K |
|
| Tboil | 430.10 | K | KDB |
| Tboil | 430.00 | K | NIST |
| Tboil | 430.15 ± 2.00 | K | NIST |
| Tboil | 429.65 ± 1.00 | K | NIST |
| Tboil | Outlier 429.15 ± 1.50 | K | NIST |
| Tboil | 429.95 ± 1.00 | K | NIST |
| Tboil | 430.00 ± 0.50 | K | NIST |
| Tboil | 429.75 ± 1.00 | K | NIST |
| Tboil | 430.15 ± 1.00 | K | NIST |
| Tboil | 430.15 ± 1.00 | K | NIST |
| Tc | [611.00; 611.40] | K |
|
| Tc | 611.00 | K | KDB |
| Tc | 611.40 ± 6.00 | K | NIST |
| Tfus | 183.49 | K | Relay (1.0) Calculated Property |
| Vc | 0.504 | m3/kmol | Relay (1.0) Calculated Property |
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 | 41.70 | kJ/mol | 353.50 | NIST |
| ρl | 863.00 | kg/m3 | 291.00 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [191.21; 440.70] | 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 | 1.93430e+01 | |||
| Coefficient B | 7.14960e-01 | |||
| Coefficient C | -3.20000e-04 | |||
| Coefficient D | 2.64000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 191.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 233.40 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 271.77 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 306.42 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 337.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 364.86 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 388.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 409.40 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 426.67 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 440.70 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0103762; 0.0002540] | Pa×s | [207.25; 427.84] |
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 | -1.17637e+01 | |||
| Coefficient B | 1.49126e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 207.25 | |||
| Temperature range, max. | 427.84 | |||
| η | 0.0103762 | Pa×s | 207.25 | Calculated Property |
| η | 0.0048479 | Pa×s | 231.76 | Calculated Property |
| η | 0.0026199 | Pa×s | 256.27 | Calculated Property |
| η | 0.0015765 | Pa×s | 280.78 | Calculated Property |
| η | 0.0010292 | Pa×s | 305.29 | Calculated Property |
| η | 0.0007159 | Pa×s | 329.80 | Calculated Property |
| η | 0.0005236 | Pa×s | 354.31 | Calculated Property |
| η | 0.0003988 | Pa×s | 378.82 | Calculated Property |
| η | 0.0003139 | Pa×s | 403.33 | Calculated Property |
| η | 0.0002540 | Pa×s | 427.84 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [321.04; 456.38] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49752e+01 | |||
| Coefficient B | -3.82371e+03 | |||
| Coefficient C | -6.07040e+01 | |||
| Temperature range, min. | 321.04 | |||
| Temperature range, max. | 456.38 | |||
| Pvap | 1.33 | kPa | 321.04 | Calculated Property |
| Pvap | 2.97 | kPa | 336.08 | Calculated Property |
| Pvap | 6.10 | kPa | 351.12 | Calculated Property |
| Pvap | 11.67 | kPa | 366.15 | Calculated Property |
| Pvap | 20.99 | kPa | 381.19 | Calculated Property |
| Pvap | 35.84 | kPa | 396.23 | Calculated Property |
| Pvap | 58.43 | kPa | 411.27 | Calculated Property |
| Pvap | 91.51 | kPa | 426.30 | Calculated Property |
| Pvap | 138.33 | kPa | 441.34 | Calculated Property |
| Pvap | 202.64 | kPa | 456.38 | Calculated Property |
| Pvap | [0.14; 2071.57] | kPa | [277.15; 603.00] |
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 | -2.82579e+01 | |||
| Coefficient B | -3.31903e+03 | |||
| Coefficient C | 6.90926e+00 | |||
| Coefficient D | -7.79519e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 277.15 | |||
| Temperature range, max. | 603.00 | |||
| Pvap | 0.14 | kPa | 277.15 | Calculated Property |
| Pvap | 1.10 | kPa | 313.36 | Calculated Property |
| Pvap | 5.81 | kPa | 349.56 | Calculated Property |
| Pvap | 22.75 | kPa | 385.77 | Calculated Property |
| Pvap | 70.43 | kPa | 421.97 | Calculated Property |
| Pvap | 180.65 | kPa | 458.18 | Calculated Property |
| Pvap | 396.91 | kPa | 494.38 | Calculated Property |
| Pvap | 765.75 | kPa | 530.59 | Calculated Property |
| Pvap | 1321.86 | kPa | 566.79 | Calculated Property |
| Pvap | 2071.57 | kPa | 603.00 | Calculated Property |
| Pvap | [0.13; 99.57] | kPa | [277.80; 430.10] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.55580e+01 | |||
| Coefficient B | -4.43775e+03 | |||
| Coefficient C | -2.50890e+01 | |||
| Reference | Stull, 1947 | |||
| Temperature range, min. | 277.80 | |||
| Temperature range, max. | 430.10 | |||
| Pvap | 0.13 | kPa | 277.80 | Calculated Property |
| Pvap | 0.41 | kPa | 294.72 | Calculated Property |
| Pvap | 1.07 | kPa | 311.64 | Calculated Property |
| Pvap | 2.55 | kPa | 328.57 | Calculated Property |
| Pvap | 5.51 | kPa | 345.49 | Calculated Property |
| Pvap | 11.05 | kPa | 362.41 | Calculated Property |
| Pvap | 20.71 | kPa | 379.33 | Calculated Property |
| Pvap | 36.66 | kPa | 396.26 | Calculated Property |
| Pvap | 61.75 | kPa | 413.18 | Calculated Property |
| Pvap | 99.57 | kPa | 430.10 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-methylpropyl ester.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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