- InChI
- InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3
- InChI Key
- FZXRXKLUIMKDEL-UHFFFAOYSA-N
- Formula
- C7H14O2
- SMILES
- CCC(=O)OCC(C)C
- Molecular Weight1
- 130.18
- CAS
- 540-42-1
- Other Names
-
- 2-Methylpropyl propanoate
- 2-Methylpropyl propionate
- ISOBUTYL ESTER PRORIONIC ACID
- Isobutyl ester of propanoic acid
- Isobutyl propanoate
- Isobutyl propionate
- Propionic acid, isobutyl ester
- UN 2394
- iso-Butyl n-propionate
- 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).
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.4634 | Relay (1.0) Calculated Property | |
| ΔfG° | -304.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -516.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.94 | eV | NIST |
| log10WS | -1.42 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.596 | Crippen Calculated Property | |
| McVol | 116.930 | ml/mol | McGowan Calculated Property |
| Pc | 2770.00 | kPa | KDB |
| Inp | [843.00; 873.00] |
|
|
| Inp | 852.80 | NIST | |
| Inp | 854.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 848.00 | NIST | |
| Inp | 849.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 853.00 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 848.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 863.00 | NIST | |
| Inp | 843.00 | NIST | |
| Inp | 848.00 | NIST | |
| Inp | 866.00 | NIST | |
| Inp | 859.00 | NIST | |
| Inp | Outlier 873.00 | NIST | |
| Inp | 850.00 | NIST | |
| Inp | Outlier 873.00 | NIST | |
| Inp | 868.00 | NIST | |
| Inp | 865.00 | NIST | |
| Inp | 848.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 853.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 852.00 | NIST | |
| I | [1065.00; 1091.00] |
|
|
| I | 1079.00 | NIST | |
| I | 1079.00 | NIST | |
| I | 1090.00 | NIST | |
| I | 1085.00 | NIST | |
| I | 1083.00 | NIST | |
| I | 1065.00 | NIST | |
| I | 1087.00 | NIST | |
| I | 1069.00 | NIST | |
| I | 1079.00 | NIST | |
| I | 1071.00 | NIST | |
| I | 1079.00 | NIST | |
| I | 1091.00 | NIST | |
| I | 1071.00 | NIST | |
| I | 1091.00 | NIST | |
| I | 1071.00 | NIST | |
| I | 1079.00 | NIST | |
| I | 1091.00 | NIST | |
| Tboil | [407.65; 410.15] | K |
|
| Tboil | 410.00 | K | KDB |
| Tboil | 410.00 | K | NIST |
| Tboil | 410.15 ± 1.50 | K | NIST |
| Tboil | 410.05 ± 1.00 | K | NIST |
| Tboil | 410.00 ± 0.50 | K | NIST |
| Tboil | Outlier 407.65 ± 1.00 | K | NIST |
| Tboil | 409.65 ± 1.00 | K | NIST |
| Tc | [583.80; 592.00] | K |
|
| Tc | 592.00 | K | KDB |
| Tc | 583.80 ± 1.00 | K | NIST |
| Tc | 591.90 ± 6.00 | K | NIST |
| Tfus | [201.70; 201.80] | K |
|
| Tfus | 201.70 | K | KDB |
| Tfus | 201.80 ± 0.40 | K | NIST |
| Vc | 0.450 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [233.86; 297.91] | J/mol×K | [417.54; 594.25] |
|
| Cp,gas | 233.86 | J/mol×K | 417.54 | Joback Calculated Property |
| Cp,gas | 245.60 | J/mol×K | 446.99 | Joback Calculated Property |
| Cp,gas | 256.91 | J/mol×K | 476.44 | Joback Calculated Property |
| Cp,gas | 267.79 | J/mol×K | 505.90 | Joback Calculated Property |
| Cp,gas | 278.25 | J/mol×K | 535.35 | Joback Calculated Property |
| Cp,gas | 288.29 | J/mol×K | 564.80 | Joback Calculated Property |
| Cp,gas | 297.91 | J/mol×K | 594.25 | Joback Calculated Property |
| η | [0.0002434; 0.0106922] | Pa×s | [195.98; 417.54] |
|
| η | 0.0106922 | Pa×s | 195.98 | Joback Calculated Property |
| η | 0.0034531 | Pa×s | 232.91 | Joback Calculated Property |
| η | 0.0015195 | Pa×s | 269.83 | Joback Calculated Property |
| η | 0.0008147 | Pa×s | 306.76 | Joback Calculated Property |
| η | 0.0004995 | Pa×s | 343.69 | Joback Calculated Property |
| η | 0.0003367 | Pa×s | 380.61 | Joback Calculated Property |
| η | 0.0002434 | Pa×s | 417.54 | Joback Calculated Property |
| ΔvapH | 44.90 | kJ/mol | 340.50 | NIST |
| ρl | 888.00 | kg/m3 | 273.00 | KDB |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 339.70 | K | 8.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [306.42; 435.07] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.51174e+01 | |||
| Coefficient B | -3.72389e+03 | |||
| Coefficient C | -5.53110e+01 | |||
| Temperature range, min. | 306.42 | |||
| Temperature range, max. | 435.07 | |||
| Pvap | 1.33 | kPa | 306.42 | Calculated Property |
| Pvap | 2.96 | kPa | 320.71 | Calculated Property |
| Pvap | 6.07 | kPa | 335.01 | Calculated Property |
| Pvap | 11.60 | kPa | 349.30 | Calculated Property |
| Pvap | 20.86 | kPa | 363.60 | Calculated Property |
| Pvap | 35.63 | kPa | 377.89 | Calculated Property |
| Pvap | 58.16 | kPa | 392.19 | Calculated Property |
| Pvap | 91.21 | kPa | 406.48 | Calculated Property |
| Pvap | 138.09 | kPa | 420.78 | Calculated Property |
| Pvap | 202.64 | kPa | 435.07 | Calculated Property |
| Pvap | [0.14; 2390.81] | kPa | [271.15; 583.00] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 7.74201e+01 | |||
| Coefficient B | -7.80755e+03 | |||
| Coefficient C | -9.10012e+00 | |||
| Coefficient D | 5.00929e-06 | |||
| Temperature range, min. | 271.15 | |||
| Temperature range, max. | 583.00 | |||
| Pvap | 0.14 | kPa | 271.15 | Calculated Property |
| Pvap | 1.32 | kPa | 305.80 | Calculated Property |
| Pvap | 7.47 | kPa | 340.45 | Calculated Property |
| Pvap | 29.14 | kPa | 375.10 | Calculated Property |
| Pvap | 86.88 | kPa | 409.75 | Calculated Property |
| Pvap | 212.66 | kPa | 444.40 | Calculated Property |
| Pvap | 449.22 | kPa | 479.05 | Calculated Property |
| Pvap | 848.65 | kPa | 513.70 | Calculated Property |
| Pvap | 1472.00 | kPa | 548.35 | Calculated Property |
| Pvap | 2390.81 | kPa | 583.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic 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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