- InChI
- InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
- InChI Key
- LEGGANXCVQPIAI-UHFFFAOYSA-N
- Formula
- C9H18O2
- SMILES
- CCCCC(C)CCC(=O)O
- Molecular Weight1
- 158.24
- CAS
- 54947-74-9
- Other Names
-
- Octanoic 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).
- 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 | 0.7390 | Relay (1.0) Calculated Property | |
| ΔfG° | -321.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -598.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.74 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.91 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.678 | Crippen Calculated Property | |
| McVol | 145.110 | ml/mol | McGowan Calculated Property |
| Pc | 2537.93 | kPa | Joback Calculated Property |
| I | [2083.00; 2131.00] |
|
|
| I | 2097.00 | NIST | |
| I | 2131.00 | NIST | |
| I | 2111.00 | NIST | |
| I | 2083.00 | NIST | |
| I | 2111.00 | NIST | |
| Tboil | 517.00 | K | Relay (1.0) Calculated Property |
| Tc | 698.49 | K | Relay (1.0) Calculated Property |
| Tfus | 236.71 | K | Relay (1.0) Calculated Property |
| Vc | 0.523 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [209.71; 494.97] | 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 | -2.37500e+00 | |||
| Coefficient B | 9.15540e-01 | |||
| Coefficient C | -5.41600e-04 | |||
| Coefficient D | 1.23400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 209.71 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 259.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 303.33 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 342.49 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 377.07 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 407.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 434.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 457.25 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 477.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 494.96 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0021799; 0.0002875] | Pa×s | [336.79; 515.98] |
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 | -1.19619e+01 | |||
| Coefficient B | 1.96464e+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. | 336.79 | |||
| Temperature range, max. | 515.98 | |||
| η | 0.0021799 | Pa×s | 336.79 | Calculated Property |
| η | 0.0015741 | Pa×s | 356.70 | Calculated Property |
| η | 0.0011765 | Pa×s | 376.61 | Calculated Property |
| η | 0.0009054 | Pa×s | 396.52 | Calculated Property |
| η | 0.0007144 | Pa×s | 416.43 | Calculated Property |
| η | 0.0005760 | Pa×s | 436.34 | Calculated Property |
| η | 0.0004733 | Pa×s | 456.25 | Calculated Property |
| η | 0.0003953 | Pa×s | 476.16 | Calculated Property |
| η | 0.0003350 | Pa×s | 496.07 | Calculated Property |
| η | 0.0002875 | Pa×s | 515.98 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [395.72; 549.25] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.54818e+01 | |||
| Coefficient B | -4.72238e+03 | |||
| Coefficient C | -8.49180e+01 | |||
| Temperature range, min. | 395.72 | |||
| Temperature range, max. | 549.25 | |||
| Pvap | 1.33 | kPa | 395.72 | Calculated Property |
| Pvap | 2.94 | kPa | 412.78 | Calculated Property |
| Pvap | 5.99 | kPa | 429.84 | Calculated Property |
| Pvap | 11.42 | kPa | 446.90 | Calculated Property |
| Pvap | 20.55 | kPa | 463.96 | Calculated Property |
| Pvap | 35.14 | kPa | 481.01 | Calculated Property |
| Pvap | 57.50 | kPa | 498.07 | Calculated Property |
| Pvap | 90.46 | kPa | 515.13 | Calculated Property |
| Pvap | 137.50 | kPa | 532.19 | Calculated Property |
| Pvap | 202.65 | kPa | 549.25 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Methyloctanoic acid.
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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