- InChI
- InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
- InChI Key
- PSBKJPTZCVYXSD-UHFFFAOYSA-N
- Formula
- C8H16O
- SMILES
- CCC(=O)CC(C)CC
- Molecular Weight1
- 128.21
- CAS
- 541-85-5
- Other Names
-
- 3-Methyl-5-heptanone
- 5-Methyl-3-heptanone
- 5-Methylheptan-3-one
- 5-Methylheptanone-(3)
- Ethyl 2-methylbutyl ketone
- Ethyl sec-amyl ketone
- 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).
- n0 : Refractive Index.
- 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 | 0.4224 | Relay (1.0) Calculated Property | |
| ΔfG° | -114.88 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -346.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.55 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.14 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.247 | NCMS SOLV-DB | |
| McVol | 125.150 | ml/mol | McGowan Calculated Property |
| Pc | 2726.86 | kPa | Joback Calculated Property |
| Inp | [149.25; 962.00] |
|
|
| Inp | 926.00 | NIST | |
| Inp | 922.00 | NIST | |
| Inp | 923.00 | NIST | |
| Inp | 924.00 | NIST | |
| Inp | 943.00 | NIST | |
| Inp | 939.00 | NIST | |
| Inp | 962.00 | NIST | |
| Inp | 922.00 | NIST | |
| Inp | 931.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 944.00 | NIST | |
| Inp | 952.00 | NIST | |
| Inp | 960.00 | NIST | |
| Inp | 954.00 | NIST | |
| Inp | 922.00 | NIST | |
| Inp | 922.00 | NIST | |
| Inp | Outlier 149.25 | NIST | |
| Inp | 922.00 | NIST | |
| Inp | 962.00 | NIST | |
| Inp | Outlier 149.25 | NIST | |
| Inp | 926.00 | NIST | |
| Ip | [1213.00; 1267.00] |
|
|
| Ip | 1219.50 | NIST | |
| Ip | 1213.00 | NIST | |
| Ip | 1266.00 | NIST | |
| Ip | 1266.00 | NIST | |
| Ip | 1265.00 | NIST | |
| Ip | 1265.00 | NIST | |
| Ip | 1265.00 | NIST | |
| Ip | 1266.00 | NIST | |
| Ip | 1267.00 | NIST | |
| Ip | 1266.00 | NIST | |
| Ip | 1219.50 | NIST | |
| Tboil | [430.15; 435.00] | K |
|
| Tboil | 430.15 | K | NCMS SOLV-DB |
| Tboil | 432.70 | K | NIST |
| Tboil | 431.00 ± 2.00 | K | NIST |
| Tboil | 435.00 ± 3.00 | K | NIST |
| Tboil | 431.00 ± 3.00 | K | NIST |
| Tc | 619.00 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Tfus | 234.39 | K | Relay (1.0) Calculated Property |
| Vc | 0.450 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | 0.27 | kPa | 298.15 | NCMS SOLV-DB |
| n0 | 1.41400 | 298.15 | NCMS SOLV-DB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [175.80; 421.61] | 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 | 1.29300e+00 | |||
| Coefficient B | 7.41760e-01 | |||
| Coefficient C | -3.95900e-04 | |||
| Coefficient D | 7.44600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 175.80 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 217.46 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 254.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 288.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 318.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 345.08 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 368.42 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 388.79 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 406.45 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 421.61 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0067893; 0.0002873] | Pa×s | [214.85; 433.30] |
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 | -1.12653e+01 | |||
| Coefficient B | 1.34773e+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. | 214.85 | |||
| Temperature range, max. | 433.30 | |||
| η | 0.0067893 | Pa×s | 214.85 | Calculated Property |
| η | 0.0035917 | Pa×s | 239.12 | Calculated Property |
| η | 0.0021366 | Pa×s | 263.39 | Calculated Property |
| η | 0.0013875 | Pa×s | 287.67 | Calculated Property |
| η | 0.0009636 | Pa×s | 311.94 | Calculated Property |
| η | 0.0007054 | Pa×s | 336.21 | Calculated Property |
| η | 0.0005386 | Pa×s | 360.48 | Calculated Property |
| η | 0.0004254 | Pa×s | 384.76 | Calculated Property |
| η | 0.0003456 | Pa×s | 409.03 | Calculated Property |
| η | 0.0002873 | Pa×s | 433.30 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [322.31; 459.65] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.48779e+01 | |||
| Coefficient B | -3.81556e+03 | |||
| Coefficient C | -6.07980e+01 | |||
| Temperature range, min. | 322.31 | |||
| Temperature range, max. | 459.65 | |||
| Pvap | 1.33 | kPa | 322.31 | Calculated Property |
| Pvap | 2.98 | kPa | 337.57 | Calculated Property |
| Pvap | 6.12 | kPa | 352.83 | Calculated Property |
| Pvap | 11.72 | kPa | 368.09 | Calculated Property |
| Pvap | 21.09 | kPa | 383.35 | Calculated Property |
| Pvap | 35.98 | kPa | 398.61 | Calculated Property |
| Pvap | 58.63 | kPa | 413.87 | Calculated Property |
| Pvap | 91.73 | kPa | 429.13 | Calculated Property |
| Pvap | 138.52 | kPa | 444.39 | Calculated Property |
| Pvap | 202.67 | kPa | 459.65 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Heptanone, 5-methyl-.
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
- Joback Method
- McGowan Method
- NIST Webbook
- NCMS SOLV-DB
- The Yaws Handbook of Vapor Pressure
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