- InChI
- InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3-7H2,1-2H3
- InChI Key
- YWXLSHOWXZUMSR-UHFFFAOYSA-N
- Formula
- C8H16O
- SMILES
- CCCCC(=O)CCC
- Molecular Weight1
- 128.21
- CAS
- 589-63-9
- Other Names
-
- Butyl propyl ketone
- Propyl n-butyl ketone
- n-C4H9COCH2CH2CH3
- octan-4-one
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- ρc : Critical density (kg/m3).
- 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 | 0.4724 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -5048.58 | kJ/mol | NIST |
| ΔfG° | -112.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -349.30 ± 2.80 | kJ/mol | NIST |
| ΔfusH° | 18.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.10 ± 0.20 | kJ/mol | NIST |
| IE | 9.10 ± 0.05 | eV | NIST |
| log10WS | -2.07 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.546 | Crippen Calculated Property | |
| McVol | 125.150 | ml/mol | McGowan Calculated Property |
| Pc | 2704.22 | kPa | Joback Calculated Property |
| ρc | 257.71 ± 2.56 | kg/m3 | NIST |
| Inp | [953.00; 984.00] |
|
|
| Inp | 953.00 | NIST | |
| Inp | 974.00 | NIST | |
| Inp | 975.00 | NIST | |
| Inp | 984.00 | NIST | |
| Inp | 977.00 | NIST | |
| Inp | 953.00 | NIST | |
| Inp | 970.00 | NIST | |
| Inp | 978.00 | NIST | |
| Inp | 959.00 | NIST | |
| Inp | 958.00 | NIST | |
| Inp | 958.00 | NIST | |
| Inp | 965.00 | NIST | |
| Ip | [1197.00; 1250.00] |
|
|
| Ip | 1236.00 | NIST | |
| Ip | 1224.00 | NIST | |
| Ip | 1197.00 | NIST | |
| Ip | 1236.00 | NIST | |
| Ip | 1231.00 | NIST | |
| Ip | 1250.00 | NIST | |
| Ip | 1197.00 | NIST | |
| Ip | 1236.00 | NIST | |
| Tboil | [436.00; 441.00] | K |
|
| Tboil | 439.00 ± 3.00 | K | NIST |
| Tboil | 436.00 ± 3.00 | K | NIST |
| Tboil | 441.00 ± 3.00 | K | NIST |
| Tboil | 436.00 ± 3.00 | K | NIST |
| Tboil | 441.00 ± 2.00 | K | NIST |
| Tboil | 440.00 ± 5.00 | K | NIST |
| Tc | [623.80; 623.80] | K |
|
| Tc | 623.80 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Tc | 623.80 ± 0.20 | K | NIST |
| Tfus | 258.08 | K | Relay (1.0) Calculated Property |
| Vc | 0.497 | m3/kmol | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 36.40 | kJ/mol | 360.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [176.12; 421.08] | 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 | 2.97500e+00 | |||
| Coefficient B | 7.35840e-01 | |||
| Coefficient C | -3.92700e-04 | |||
| Coefficient D | 7.49600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 176.12 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 217.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 254.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 288.15 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 317.95 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 344.38 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 367.67 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 388.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 405.78 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 421.08 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0043730; 0.0002941] | Pa×s | [229.85; 436.66] |
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 | -1.11313e+01 | |||
| Coefficient B | 1.30991e+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. | 229.85 | |||
| Temperature range, max. | 436.66 | |||
| η | 0.0043730 | Pa×s | 229.85 | Calculated Property |
| η | 0.0026051 | Pa×s | 252.83 | Calculated Property |
| η | 0.0016918 | Pa×s | 275.81 | Calculated Property |
| η | 0.0011742 | Pa×s | 298.79 | Calculated Property |
| η | 0.0008585 | Pa×s | 321.77 | Calculated Property |
| η | 0.0006545 | Pa×s | 344.74 | Calculated Property |
| η | 0.0005162 | Pa×s | 367.72 | Calculated Property |
| η | 0.0004186 | Pa×s | 390.70 | Calculated Property |
| η | 0.0003475 | Pa×s | 413.68 | Calculated Property |
| η | 0.0002941 | Pa×s | 436.66 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [326.42; 466.58] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.47747e+01 | |||
| Coefficient B | -3.82488e+03 | |||
| Coefficient C | -6.24000e+01 | |||
| Temperature range, min. | 326.42 | |||
| Temperature range, max. | 466.58 | |||
| Pvap | 1.33 | kPa | 326.42 | Calculated Property |
| Pvap | 2.99 | kPa | 341.99 | Calculated Property |
| Pvap | 6.15 | kPa | 357.57 | Calculated Property |
| Pvap | 11.77 | kPa | 373.14 | Calculated Property |
| Pvap | 21.18 | kPa | 388.71 | Calculated Property |
| Pvap | 36.13 | kPa | 404.29 | Calculated Property |
| Pvap | 58.82 | kPa | 419.86 | Calculated Property |
| Pvap | 91.95 | kPa | 435.43 | Calculated Property |
| Pvap | 138.67 | kPa | 451.01 | Calculated Property |
| Pvap | 202.63 | kPa | 466.58 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Octanone.
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
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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