- InChI
- InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3
- InChI Key
- AVMSWPWPYJVYKY-UHFFFAOYSA-N
- Formula
- C5H10O2
- SMILES
- CC(C)COC=O
- Molecular Weight1
- 102.13
- CAS
- 542-55-2
- Other Names
-
- 2-Methyl-1-propyl formate
- 2-Methylpropyl formate
- 2-methylpropyl methanoate
- Formic acid, isobutyl ester
- Isobutylester kyseliny mravenci
- NSC 6968
- Tetryl formate
- UN 2393
- isobutyl formate
- isobutyl methanoate
- methanoic acid, 2-methylpropyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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 | [0.3725; 0.3960] |
|
|
| ω | 0.3725 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ω | 0.3960 | KDB | |
| μ | 1.90 | debye | KDB |
| ΔfH°gas | -416.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 33.60 ± 0.04 | kJ/mol | NIST |
| IE | 10.46 ± 0.02 | eV | NIST |
| log10WS | [-1.01; -1.01] |
|
|
| log10WS | -1.01 | Aq. Solubility Prediction | |
| log10WS | -1.01 | Estimated Solubility | |
| logPoct/wat | 0.815 | Crippen Calculated Property | |
| McVol | 88.750 | ml/mol | McGowan Calculated Property |
| Pc | [3556.51; 3880.00] | kPa |
|
| Pc | 3880.00 | kPa | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Pc | 3556.51 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 3880.00 | kPa | KDB |
| Pc | 3880.00 ± 303.98 | kPa | NIST |
| ρc | 287.91 ± 5.11 | kg/m3 | NIST |
| Inp | [639.00; 673.00] |
|
|
| Inp | 642.00 | NIST | |
| Inp | 648.00 | NIST | |
| Inp | 670.00 | NIST | |
| Inp | 660.00 | NIST | |
| Inp | 642.00 | NIST | |
| Inp | 639.00 | NIST | |
| Inp | 670.00 | NIST | |
| Inp | 670.00 | NIST | |
| Inp | 673.00 | NIST | |
| Inp | 670.00 | NIST | |
| Ip | [955.00; 955.00] |
|
|
| Ip | 955.00 | NIST | |
| Ip | 955.00 | NIST | |
| Tboil | [369.75; 371.65] | K |
|
| Tboil | 371.40 | K | KDB |
| Tboil | 371.60 | K | NIST |
| Tboil | 371.45 ± 0.30 | K | NIST |
| Tboil | 370.40 ± 1.00 | K | NIST |
| Tboil | 371.10 ± 0.50 | K | NIST |
| Tboil | 371.10 ± 0.50 | K | NIST |
| Tboil | 371.55 ± 0.50 | K | NIST |
| Tboil | 371.60 ± 0.40 | K | NIST |
| Tboil | 371.05 ± 1.00 | K | NIST |
| Tboil | 371.25 ± 1.00 | K | NIST |
| Tboil | Outlier 369.75 ± 1.00 | K | NIST |
| Tboil | 370.90 ± 0.50 | K | NIST |
| Tboil | 370.00 ± 3.00 | K | NIST |
| Tboil | 371.65 ± 1.00 | K | NIST |
| Tc | [549.00; 551.40] | K |
|
| Tc | 551.00 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Tc | 549.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 551.00 | K | KDB |
| Tc | 551.40 ± 4.00 | K | NIST |
| Tfus | [177.30; 177.90] | K |
|
| Tfus | 177.35 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 177.30 | K | KDB |
| Tfus | 177.35 | K | Aq. Solubility Prediction |
| Tfus | 177.90 ± 0.40 | K | NIST |
| Vc | [0.352; 0.355] | m3/kmol |
|
| Vc | 0.355 | m3/kmol | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Vc | 0.352 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Vc | 0.352 | m3/kmol | KDB |
| Zc | [0.2981170; 0.3010000] |
|
|
| Zc | 0.3010000 | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value | |
| Zc | 0.2981170 | 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 |
|---|---|---|---|---|
| Cp,liquid | 214.20 | J/mol×K | 290.00 | NIST |
| ΔvapH | [36.60; 38.60] | kJ/mol | [306.00; 439.00] |
|
| ΔvapH | 38.60 | kJ/mol | 306.00 | NIST |
| ΔvapH | 36.60 | kJ/mol | 439.00 | NIST |
| ρl | 885.00 | kg/m3 | 293.00 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [122.06; 269.80] | 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 | 1.66100e+00 | |||
| Coefficient B | 5.33040e-01 | |||
| Coefficient C | -3.64200e-04 | |||
| Coefficient D | 9.93000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 122.06 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 149.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 172.67 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 193.22 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 211.03 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 226.40 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 239.65 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 251.09 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 261.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 269.80 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0032161; 0.0003243] | Pa×s | [177.47; 385.42] |
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 | -9.99172e+00 | |||
| Coefficient B | 7.54650e+02 | |||
| 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. | 177.47 | |||
| Temperature range, max. | 385.42 | |||
| η | 0.0032161 | Pa×s | 177.47 | Calculated Property |
| η | 0.0019707 | Pa×s | 200.58 | Calculated Property |
| η | 0.0013361 | Pa×s | 223.69 | Calculated Property |
| η | 0.0009742 | Pa×s | 246.79 | Calculated Property |
| η | 0.0007499 | Pa×s | 269.89 | Calculated Property |
| η | 0.0006015 | Pa×s | 293.00 | Calculated Property |
| η | 0.0004983 | Pa×s | 316.11 | Calculated Property |
| η | 0.0004235 | Pa×s | 339.21 | Calculated Property |
| η | 0.0003675 | Pa×s | 362.32 | Calculated Property |
| η | 0.0003243 | Pa×s | 385.42 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.62] | kPa | [276.80; 394.24] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.45847e+01 | |||
| Coefficient B | -3.09930e+03 | |||
| Coefficient C | -6.00250e+01 | |||
| Temperature range, min. | 276.80 | |||
| Temperature range, max. | 394.24 | |||
| Pvap | 1.33 | kPa | 276.80 | Calculated Property |
| Pvap | 3.00 | kPa | 289.85 | Calculated Property |
| Pvap | 6.19 | kPa | 302.90 | Calculated Property |
| Pvap | 11.87 | kPa | 315.95 | Calculated Property |
| Pvap | 21.37 | kPa | 329.00 | Calculated Property |
| Pvap | 36.42 | kPa | 342.04 | Calculated Property |
| Pvap | 59.21 | kPa | 355.09 | Calculated Property |
| Pvap | 92.38 | kPa | 368.14 | Calculated Property |
| Pvap | 139.01 | kPa | 381.19 | Calculated Property |
| Pvap | 202.62 | kPa | 394.24 | Calculated Property |
| Pvap | [1.17e-04; 3428.21] | kPa | [177.35; 551.35] |
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 | -1.77684e+01 | |||
| Coefficient B | -3.64340e+03 | |||
| Coefficient C | 5.72239e+00 | |||
| Coefficient D | -1.18607e-05 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 177.35 | |||
| Temperature range, max. | 551.35 | |||
| Pvap | 1.17e-04 | kPa | 177.35 | Calculated Property |
| Pvap | 0.02 | kPa | 218.91 | Calculated Property |
| Pvap | 0.48 | kPa | 260.46 | Calculated Property |
| Pvap | 5.83 | kPa | 302.02 | Calculated Property |
| Pvap | 38.18 | kPa | 343.57 | Calculated Property |
| Pvap | 160.90 | kPa | 385.13 | Calculated Property |
| Pvap | 487.07 | kPa | 426.68 | Calculated Property |
| Pvap | 1137.90 | kPa | 468.24 | Calculated Property |
| Pvap | 2155.40 | kPa | 509.79 | Calculated Property |
| Pvap | 3428.21 | kPa | 551.35 | Calculated Property |
| Pvap | [0.13; 100.58] | kPa | [240.50; 371.30] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49890e+01 | |||
| Coefficient B | -3.48710e+03 | |||
| Coefficient C | -3.52950e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 240.50 | |||
| Temperature range, max. | 371.30 | |||
| Pvap | 0.13 | kPa | 240.50 | Calculated Property |
| Pvap | 0.41 | kPa | 255.03 | Calculated Property |
| Pvap | 1.11 | kPa | 269.57 | Calculated Property |
| Pvap | 2.65 | kPa | 284.10 | Calculated Property |
| Pvap | 5.74 | kPa | 298.63 | Calculated Property |
| Pvap | 11.47 | kPa | 313.17 | Calculated Property |
| Pvap | 21.40 | kPa | 327.70 | Calculated Property |
| Pvap | 37.64 | kPa | 342.23 | Calculated Property |
| Pvap | 62.91 | kPa | 356.77 | Calculated Property |
| Pvap | 100.58 | kPa | 371.30 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.04; 0.02] | N/m | [177.65; 371.55] |
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 | 5.67874e-02 | |||
| Coefficient B | -1.12200e-04 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 177.65 | |||
| Temperature range, max. | 371.55 | |||
| γ | 0.04 | N/m | 177.65 | Calculated Property |
| γ | 0.03 | N/m | 199.19 | Calculated Property |
| γ | 0.03 | N/m | 220.74 | Calculated Property |
| γ | 0.03 | N/m | 242.28 | Calculated Property |
| γ | 0.03 | N/m | 263.83 | Calculated Property |
| γ | 0.02 | N/m | 285.37 | Calculated Property |
| γ | 0.02 | N/m | 306.92 | Calculated Property |
| γ | 0.02 | N/m | 328.46 | Calculated Property |
| γ | 0.02 | N/m | 350.01 | Calculated Property |
| γ | 0.02 | N/m | 371.55 | Calculated Property |
Similar Compounds
Find more compounds similar to Formic acid, 2-methylpropyl ester.
Mixtures
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
- Assessment, measurement and correlation of (vapour + liquid) equilibrium of (carbon dioxide + butyl, isobutyl, and amyl formate) systems
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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