- 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
- 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).
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | -219.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -458.53 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 42.17 | kJ/mol | Joback Calculated Property |
| log10WS | -1.79 | Crippen Calculated Property | |
| logPoct/wat | 1.986 | Crippen Calculated Property | |
| McVol | 131.020 | ml/mol | McGowan Calculated Property |
| Pc | 2679.08 | 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 | 933.00 | NIST | |
| Inp | 912.00 | NIST | |
| Inp | 928.00 | NIST | |
| I | [1140.00; 1167.00] |
|
|
| I | 1153.00 | NIST | |
| I | 1148.00 | NIST | |
| I | 1145.00 | NIST | |
| I | 1140.00 | NIST | |
| I | Outlier 1167.00 | NIST | |
| I | 1144.00 | NIST | |
| I | 1144.00 | NIST | |
| I | 1144.00 | NIST | |
| I | 1144.00 | NIST | |
| I | Outlier 1167.00 | NIST | |
| I | 1140.00 | NIST | |
| I | 1153.00 | NIST | |
| I | 1145.00 | 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 | 609.08 ± 6.00 | K | NIST |
| Tfus | 237.08 | K | Joback Calculated Property |
| Vc | 0.501 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [279.83; 348.57] | J/mol×K | [458.29; 637.16] |
|
| Cp,gas | 279.83 | J/mol×K | 458.29 | Joback Calculated Property |
| Cp,gas | 292.41 | J/mol×K | 488.10 | Joback Calculated Property |
| Cp,gas | 304.54 | J/mol×K | 517.91 | Joback Calculated Property |
| Cp,gas | 316.22 | J/mol×K | 547.72 | Joback Calculated Property |
| Cp,gas | 327.44 | J/mol×K | 577.53 | Joback Calculated Property |
| Cp,gas | 338.23 | J/mol×K | 607.34 | Joback Calculated Property |
| Cp,gas | 348.57 | J/mol×K | 637.16 | Joback Calculated Property |
| η | [0.0002420; 0.0048246] | Pa×s | [237.08; 458.29] |
|
| η | 0.0048246 | Pa×s | 237.08 | Joback Calculated Property |
| η | 0.0020946 | Pa×s | 273.95 | Joback Calculated Property |
| η | 0.0011084 | Pa×s | 310.82 | Joback Calculated Property |
| η | 0.0006713 | Pa×s | 347.69 | Joback Calculated Property |
| η | 0.0004476 | Pa×s | 384.55 | Joback Calculated Property |
| η | 0.0003204 | Pa×s | 421.42 | Joback Calculated Property |
| η | 0.0002420 | Pa×s | 458.29 | Joback Calculated Property |
| ΔvapH | 44.30 | kJ/mol | 355.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [320.72; 455.23] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| 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 |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-methyl-, propyl ester.
Sources
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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that the value is more than 2 standard deviations away from the
property mean.