- InChI
- InChI=1S/C9H18O/c1-5-7(3)9(10)8(4)6-2/h7-8H,5-6H2,1-4H3
- InChI Key
- VZXXYILNWWRSGE-UHFFFAOYSA-N
- Formula
- C9H18O
- SMILES
- CCC(C)C(=O)C(C)CC
- Molecular Weight1
- 142.24
- CAS
- 19549-84-9
- Other Names
-
- 3,5-dimethylheptan-4-one
- 4-Heptanone, 3,5-dimethyl-
- 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).
- 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 | 0.4243 | Relay (1.0) Calculated Property | |
| ΔfG° | -108.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -351.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.25 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.62 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.648 | Crippen Calculated Property | |
| McVol | 139.240 | ml/mol | McGowan Calculated Property |
| Pc | 2492.52 | kPa | Joback Calculated Property |
| Tboil | [435.00; 435.20] | K |
|
| Tboil | 435.20 | K | NIST |
| Tboil | 435.00 ± 4.00 | K | NIST |
| Tc | 618.87 | K | Relay (1.0) Calculated Property |
| Tfus | 236.10 | K | Relay (1.0) Calculated Property |
| Vc | 0.496 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [196.70; 473.74] | 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 | -1.29800e+00 | |||
| Coefficient B | 8.42680e-01 | |||
| Coefficient C | -4.53500e-04 | |||
| Coefficient D | 8.58600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 196.70 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 243.87 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 286.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 324.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 358.07 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 387.95 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 414.18 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 437.04 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 456.81 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 473.74 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0112700; 0.0002764] | Pa×s | [211.12; 448.26] |
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 | -1.14945e+01 | |||
| Coefficient B | 1.47971e+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. | 211.12 | |||
| Temperature range, max. | 448.26 | |||
| η | 0.0112700 | Pa×s | 211.12 | Calculated Property |
| η | 0.0051781 | Pa×s | 237.47 | Calculated Property |
| η | 0.0027790 | Pa×s | 263.82 | Calculated Property |
| η | 0.0016699 | Pa×s | 290.17 | Calculated Property |
| η | 0.0010923 | Pa×s | 316.52 | Calculated Property |
| η | 0.0007626 | Pa×s | 342.87 | Calculated Property |
| η | 0.0005605 | Pa×s | 369.22 | Calculated Property |
| η | 0.0004291 | Pa×s | 395.57 | Calculated Property |
| η | 0.0003397 | Pa×s | 421.91 | Calculated Property |
| η | 0.0002764 | Pa×s | 448.26 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [325.62; 461.80] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.50321e+01 | |||
| Coefficient B | -3.88515e+03 | |||
| Coefficient C | -6.21220e+01 | |||
| Temperature range, min. | 325.62 | |||
| Temperature range, max. | 461.80 | |||
| Pvap | 1.33 | kPa | 325.62 | Calculated Property |
| Pvap | 2.97 | kPa | 340.75 | Calculated Property |
| Pvap | 6.09 | kPa | 355.88 | Calculated Property |
| Pvap | 11.64 | kPa | 371.01 | Calculated Property |
| Pvap | 20.94 | kPa | 386.14 | Calculated Property |
| Pvap | 35.75 | kPa | 401.28 | Calculated Property |
| Pvap | 58.32 | kPa | 416.41 | Calculated Property |
| Pvap | 91.39 | kPa | 431.54 | Calculated Property |
| Pvap | 138.23 | kPa | 446.67 | Calculated Property |
| Pvap | 202.64 | kPa | 461.80 | Calculated Property |
Similar Compounds
Find more compounds similar to 3,5-Dimethyl-4-heptanone.
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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