- InChI
- InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
- InChI Key
- FGKJLKRYENPLQH-UHFFFAOYSA-N
- Formula
- C6H12O2
- SMILES
- CC(C)CCC(=O)O
- Molecular Weight1
- 116.16
- CAS
- 646-07-1
- Other Names
-
- 4,4-Dimethylbutanoic acid
- 4-Methyl-n-valeric acid
- 4-Methylpentanoic acid
- 4-Methylvaleric acid
- ISO-CAPROIC ACID
- Isobutylacetic acid
- Isocaproic acid
- Isohexanoic acid
- Isohexoic acid
- NSC 4126
- Valeric acid, 4-methyl-
- 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).
- 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).
- 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 | 0.6507 | Relay (1.0) Calculated Property | |
| ΔfG° | -346.71 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -532.46 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.39 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.00 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.507 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3472.45 | kPa | Joback Calculated Property |
| Inp | [921.00; 955.00] |
|
|
| Inp | 937.00 | NIST | |
| Inp | 937.00 | NIST | |
| Inp | 949.00 | NIST | |
| Inp | 921.00 | NIST | |
| Inp | 935.00 | NIST | |
| Inp | 955.00 | NIST | |
| Ip | [1774.00; 1824.00] |
|
|
| Ip | 1800.00 | NIST | |
| Ip | 1817.00 | NIST | |
| Ip | Outlier 1774.00 | NIST | |
| Ip | 1820.00 | NIST | |
| Ip | 1824.00 | NIST | |
| Ip | 1813.00 | NIST | |
| Ip | 1803.00 | NIST | |
| Ip | 1795.00 | NIST | |
| Ip | 1809.00 | NIST | |
| Ip | 1795.00 | NIST | |
| Ip | 1800.00 | NIST | |
| Tboil | [469.00; 480.85] | K |
|
| Tboil | 473.70 | K | NIST |
| Tboil | 469.00 ± 5.00 | K | NIST |
| Tboil | 472.25 ± 1.50 | K | NIST |
| Tboil | 473.65 ± 2.00 | K | NIST |
| Tboil | 469.65 ± 2.00 | K | NIST |
| Tboil | 472.65 ± 1.00 | K | NIST |
| Tboil | 474.15 ± 2.00 | K | NIST |
| Tboil | 474.05 ± 1.50 | K | NIST |
| Tboil | 473.15 ± 3.00 | K | NIST |
| Tboil | 472.60 ± 1.00 | K | NIST |
| Tboil | 471.15 ± 3.00 | K | NIST |
| Tboil | 473.65 ± 2.00 | K | NIST |
| Tboil | 472.85 ± 2.00 | K | NIST |
| Tboil | Outlier 480.85 ± 0.60 | K | NIST |
| Tboil | 472.35 ± 3.00 | K | NIST |
| Tc | 643.95 | K | Relay (1.0) Calculated Property |
| Tfus | 239.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.374 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 91.70 | kJ/mol | 410.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [146.07; 340.19] | 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 | 3.52000e-01 | |||
| Coefficient B | 6.30540e-01 | |||
| Coefficient C | -3.78400e-04 | |||
| Coefficient D | 8.77000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 146.07 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 179.95 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 210.10 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 236.80 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 260.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 280.98 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 299.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 314.71 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 328.34 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 340.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0096565; 0.0002990] | Pa×s | [239.15; 472.66] |
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 | -1.16740e+01 | |||
| Coefficient B | 1.68216e+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. | 239.15 | |||
| Temperature range, max. | 472.66 | |||
| η | 0.0096565 | Pa×s | 239.15 | Calculated Property |
| η | 0.0048512 | Pa×s | 265.10 | Calculated Property |
| η | 0.0027554 | Pa×s | 291.04 | Calculated Property |
| η | 0.0017168 | Pa×s | 316.99 | Calculated Property |
| η | 0.0011491 | Pa×s | 342.93 | Calculated Property |
| η | 0.0008138 | Pa×s | 368.88 | Calculated Property |
| η | 0.0006031 | Pa×s | 394.82 | Calculated Property |
| η | 0.0004637 | Pa×s | 420.77 | Calculated Property |
| η | 0.0003677 | Pa×s | 446.71 | Calculated Property |
| η | 0.0002990 | Pa×s | 472.66 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [378.45; 495.87] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.37649e+01 | |||
| Coefficient B | -2.66279e+03 | |||
| Coefficient C | -1.80874e+02 | |||
| Temperature range, min. | 378.45 | |||
| Temperature range, max. | 495.87 | |||
| Pvap | 1.33 | kPa | 378.45 | Calculated Property |
| Pvap | 3.07 | kPa | 391.50 | Calculated Property |
| Pvap | 6.42 | kPa | 404.54 | Calculated Property |
| Pvap | 12.38 | kPa | 417.59 | Calculated Property |
| Pvap | 22.28 | kPa | 430.64 | Calculated Property |
| Pvap | 37.82 | kPa | 443.68 | Calculated Property |
| Pvap | 61.07 | kPa | 456.73 | Calculated Property |
| Pvap | 94.44 | kPa | 469.78 | Calculated Property |
| Pvap | 140.64 | kPa | 482.82 | Calculated Property |
| Pvap | 202.65 | kPa | 495.87 | Calculated Property |
| Pvap | [0.09; 104.25] | kPa | [339.15; 481.15] |
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 | 1.31866e+03 | |||
| Coefficient B | -6.70896e+04 | |||
| Coefficient C | -1.95683e+02 | |||
| Coefficient D | 1.46843e-04 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 339.15 | |||
| Temperature range, max. | 481.15 | |||
| Pvap | 0.09 | kPa | 339.15 | Calculated Property |
| Pvap | 0.41 | kPa | 354.93 | Calculated Property |
| Pvap | 1.37 | kPa | 370.71 | Calculated Property |
| Pvap | 3.68 | kPa | 386.48 | Calculated Property |
| Pvap | 8.25 | kPa | 402.26 | Calculated Property |
| Pvap | 16.07 | kPa | 418.04 | Calculated Property |
| Pvap | 28.16 | kPa | 433.82 | Calculated Property |
| Pvap | 45.66 | kPa | 449.59 | Calculated Property |
| Pvap | 70.17 | kPa | 465.37 | Calculated Property |
| Pvap | 104.25 | kPa | 481.15 | Calculated Property |
| Pvap | [1.44; 9.44] | kPa | [369.10; 406.30] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.17235e+01 | |||
| Coefficient B | -2.13352e+03 | |||
| Coefficient C | -1.81221e+02 | |||
| Reference | Kahlbaum, 1894 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 369.10 | |||
| Temperature range, max. | 406.30 | |||
| Pvap | 1.44 | kPa | 369.10 | Calculated Property |
| Pvap | 1.84 | kPa | 373.23 | Calculated Property |
| Pvap | 2.33 | kPa | 377.37 | Calculated Property |
| Pvap | 2.92 | kPa | 381.50 | Calculated Property |
| Pvap | 3.62 | kPa | 385.63 | Calculated Property |
| Pvap | 4.45 | kPa | 389.77 | Calculated Property |
| Pvap | 5.43 | kPa | 393.90 | Calculated Property |
| Pvap | 6.57 | kPa | 398.03 | Calculated Property |
| Pvap | 7.90 | kPa | 402.17 | Calculated Property |
| Pvap | 9.44 | kPa | 406.30 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentanoic acid, 4-methyl-.
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).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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