- InChI
- InChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
- InChI Key
- DIVCBWJKVSFZKJ-UHFFFAOYSA-N
- Formula
- C7H14O2
- SMILES
- CCC(C)CCC(=O)O
- Molecular Weight1
- 130.18
- CAS
- 1561-11-1
- Other Names
-
- 4-Methylhexanoic acid
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.6721 | Relay (1.0) Calculated Property | |
| ΔfG° | -338.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -562.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.04 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.47 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.897 | Crippen Calculated Property | |
| McVol | 116.930 | ml/mol | McGowan Calculated Property |
| Pc | 3110.57 | kPa | Joback Calculated Property |
| I | [1921.00; 1936.00] |
|
|
| I | 1936.00 | NIST | |
| I | 1921.00 | NIST | |
| I | 1936.00 | NIST | |
| Tboil | 485.85 | K | Relay (1.0) Calculated Property |
| Tc | 667.94 | K | Relay (1.0) Calculated Property |
| Tfus | 233.40 | K | Relay (1.0) Calculated Property |
| Vc | 0.416 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [167.29; 391.78] | 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 | -5.57000e-01 | |||
| Coefficient B | 7.25540e-01 | |||
| Coefficient C | -4.32800e-04 | |||
| Coefficient D | 9.96000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 167.29 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 206.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 241.17 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 272.03 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 299.25 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 323.14 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 344.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 362.22 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 378.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 391.78 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0022284; 0.0002999] | Pa×s | [314.25; 487.06] |
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 | -1.17590e+01 | |||
| Coefficient B | 1.77632e+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. | 314.25 | |||
| Temperature range, max. | 487.06 | |||
| η | 0.0022284 | Pa×s | 314.25 | Calculated Property |
| η | 0.0016093 | Pa×s | 333.45 | Calculated Property |
| η | 0.0012041 | Pa×s | 352.65 | Calculated Property |
| η | 0.0009284 | Pa×s | 371.85 | Calculated Property |
| η | 0.0007343 | Pa×s | 391.05 | Calculated Property |
| η | 0.0005936 | Pa×s | 410.25 | Calculated Property |
| η | 0.0004892 | Pa×s | 429.46 | Calculated Property |
| η | 0.0004098 | Pa×s | 448.66 | Calculated Property |
| η | 0.0003483 | Pa×s | 467.86 | Calculated Property |
| η | 0.0002999 | Pa×s | 487.06 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [374.52; 508.51] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.64465e+01 | |||
| Coefficient B | -4.79870e+03 | |||
| Coefficient C | -7.75510e+01 | |||
| Temperature range, min. | 374.52 | |||
| Temperature range, max. | 508.51 | |||
| Pvap | 1.33 | kPa | 374.52 | Calculated Property |
| Pvap | 2.88 | kPa | 389.41 | Calculated Property |
| Pvap | 5.81 | kPa | 404.30 | Calculated Property |
| Pvap | 11.02 | kPa | 419.18 | Calculated Property |
| Pvap | 19.82 | kPa | 434.07 | Calculated Property |
| Pvap | 33.99 | kPa | 448.96 | Calculated Property |
| Pvap | 55.93 | kPa | 463.85 | Calculated Property |
| Pvap | 88.69 | kPa | 478.73 | Calculated Property |
| Pvap | 136.07 | kPa | 493.62 | Calculated Property |
| Pvap | 202.67 | kPa | 508.51 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexanoic acid, 4-methyl-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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