- InChI
- InChI=1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3
- InChI Key
- LSJMDWFAADPNAX-UHFFFAOYSA-N
- Formula
- C8H16O2
- SMILES
- CCCOC(=O)CC(C)C
- Molecular Weight1
- 144.21
- CAS
- 557-00-6
- Other Names
-
- 3-Methylbutanoic acid, propyl ester
- 3-methyl propyl butanoate
- Isovaleric acid, propyl ester
- Propyl 3-methylbutanoate
- Propyl 3-methylbutyrate
- Propyl isopentanoate
- Propyl isovalerate
- n-Propyl iso-valerate
- 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).
- 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).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4996 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -536.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.11 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.08 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.986 | Crippen Calculated Property | |
| McVol | 131.020 | ml/mol | McGowan Calculated Property |
| Pc | 2568.89 | kPa | Joback Calculated Property |
| Inp | [910.00; 952.00] |
|
|
| Inp | 933.00 | NIST | |
| Inp | 929.00 | NIST | |
| Inp | 930.00 | NIST | |
| Inp | 937.00 | NIST | |
| Inp | 912.00 | NIST | |
| Inp | 910.00 | NIST | |
| Inp | 929.00 | NIST | |
| Inp | 928.00 | NIST | |
| Inp | 951.00 | NIST | |
| Inp | 943.00 | NIST | |
| Inp | 924.00 | NIST | |
| Inp | 949.00 | NIST | |
| Inp | 952.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 946.00 | NIST | |
| Inp | 929.00 | NIST | |
| Inp | 949.00 | NIST | |
| Inp | 924.00 | NIST | |
| Inp | 912.00 | NIST | |
| Inp | 928.00 | NIST | |
| Inp | 933.00 | NIST | |
| Ip | [1140.00; 1167.00] |
|
|
| Ip | 1153.00 | NIST | |
| Ip | 1148.00 | NIST | |
| Ip | 1145.00 | NIST | |
| Ip | 1140.00 | NIST | |
| Ip | Outlier 1167.00 | NIST | |
| Ip | 1144.00 | NIST | |
| Ip | 1144.00 | NIST | |
| Ip | 1144.00 | NIST | |
| Ip | 1144.00 | NIST | |
| Ip | Outlier 1167.00 | NIST | |
| Ip | 1153.00 | NIST | |
| Ip | 1145.00 | NIST | |
| Ip | 1140.00 | NIST | |
| Tboil | [154.60; 429.00] | K |
|
| Tboil | 428.95 ± 0.30 | K | NIST |
| Tboil | 429.00 ± 0.50 | K | NIST |
| Tboil | 154.60 ± 0.30 | K | NIST |
| Tc | [609.00; 609.08] | K |
|
| Tc | 609.00 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Tc | 609.08 ± 6.00 | K | NIST |
| Tfus | 187.45 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 44.30 | kJ/mol | 355.00 | NIST |
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; 0.0002572] | Pa×s | [207.25; 426.33] |
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 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 207.25 | |||
| Temperature range, max. | 426.33 | |||
| η | 0.0103762 | Pa×s | 207.25 | Calculated Property |
| η | 0.0048706 | Pa×s | 231.59 | Calculated Property |
| η | 0.0026400 | Pa×s | 255.93 | Calculated Property |
| η | 0.0015916 | Pa×s | 280.28 | Calculated Property |
| η | 0.0010404 | Pa×s | 304.62 | Calculated Property |
| η | 0.0007242 | Pa×s | 328.96 | Calculated Property |
| η | 0.0005299 | Pa×s | 353.30 | Calculated Property |
| η | 0.0004037 | Pa×s | 377.64 | Calculated Property |
| η | 0.0003178 | Pa×s | 401.99 | Calculated Property |
| η | 0.0002572 | Pa×s | 426.33 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [320.72; 455.23] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.50271e+01 | |||
| Coefficient B | -3.83415e+03 | |||
| Coefficient C | -6.05930e+01 | |||
| Temperature range, min. | 320.72 | |||
| Temperature range, max. | 455.23 | |||
| Pvap | 1.33 | kPa | 320.72 | Calculated Property |
| Pvap | 2.97 | kPa | 335.67 | Calculated Property |
| Pvap | 6.09 | kPa | 350.61 | Calculated Property |
| Pvap | 11.64 | kPa | 365.56 | Calculated Property |
| Pvap | 20.95 | kPa | 380.50 | Calculated Property |
| Pvap | 35.76 | kPa | 395.45 | Calculated Property |
| Pvap | 58.33 | kPa | 410.39 | Calculated Property |
| Pvap | 91.40 | kPa | 425.34 | Calculated Property |
| Pvap | 138.25 | kPa | 440.28 | Calculated Property |
| Pvap | 202.65 | kPa | 455.23 | Calculated Property |
| Pvap | [0.13; 100.23] | kPa | [281.00; 429.10] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.55834e+01 | |||
| Coefficient B | -4.31491e+03 | |||
| Coefficient C | -3.59770e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 281.00 | |||
| Temperature range, max. | 429.10 | |||
| Pvap | 0.13 | kPa | 281.00 | Calculated Property |
| Pvap | 0.40 | kPa | 297.46 | Calculated Property |
| Pvap | 1.06 | kPa | 313.91 | Calculated Property |
| Pvap | 2.53 | kPa | 330.37 | Calculated Property |
| Pvap | 5.49 | kPa | 346.82 | Calculated Property |
| Pvap | 11.02 | kPa | 363.28 | Calculated Property |
| Pvap | 20.72 | kPa | 379.73 | Calculated Property |
| Pvap | 36.77 | kPa | 396.19 | Calculated Property |
| Pvap | 62.05 | kPa | 412.64 | Calculated Property |
| Pvap | 100.23 | kPa | 429.10 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-methyl-, propyl ester.
Sources
- 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.
- 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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