- InChI
- InChI=1S/C18H36O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h3-17H2,1-2H3
- InChI Key
- LMCGARAPKXJPNG-UHFFFAOYSA-N
- Formula
- C18H36O
- SMILES
- CCCCCCCCCCCCCCCC(=O)CC
- Molecular Weight1
- 268.48
- CAS
- 18261-92-2
- Other Names
-
- octadecan-3-one
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.8372 | Relay (1.0) Calculated Property | |
| ΔfG° | -28.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -547.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 92.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.24 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.69 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.447 | Crippen Calculated Property | |
| McVol | 266.050 | ml/mol | McGowan Calculated Property |
| Pc | 1203.12 | kPa | Joback Calculated Property |
| Tboil | 576.35 | K | Relay (1.0) Calculated Property |
| Tc | 768.28 | K | Relay (1.0) Calculated Property |
| Tfus | 324.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 1.044 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 471.20 | K | 1.90 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [388.25; 936.99] | 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 | -6.11500e+00 | |||
| Coefficient B | 1.68584e+00 | |||
| Coefficient C | -9.36700e-04 | |||
| Coefficient D | 1.93960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 388.25 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 481.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 565.51 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 640.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 707.06 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 765.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 817.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 863.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 902.72 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 936.99 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0043555; 0.0001997] | Pa×s | [324.15; 582.75] |
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 | -1.23822e+01 | |||
| Coefficient B | 2.25151e+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. | 324.15 | |||
| Temperature range, max. | 582.75 | |||
| η | 0.0043555 | Pa×s | 324.15 | Calculated Property |
| η | 0.0024741 | Pa×s | 352.88 | Calculated Property |
| η | 0.0015303 | Pa×s | 381.62 | Calculated Property |
| η | 0.0010124 | Pa×s | 410.35 | Calculated Property |
| η | 0.0007070 | Pa×s | 439.08 | Calculated Property |
| η | 0.0005160 | Pa×s | 467.82 | Calculated Property |
| η | 0.0003906 | Pa×s | 496.55 | Calculated Property |
| η | 0.0003048 | Pa×s | 525.28 | Calculated Property |
| η | 0.0002440 | Pa×s | 554.02 | Calculated Property |
| η | 0.0001997 | Pa×s | 582.75 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [460.52; 646.30] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.48220e+01 | |||
| Coefficient B | -5.11167e+03 | |||
| Coefficient C | -1.08826e+02 | |||
| Temperature range, min. | 460.52 | |||
| Temperature range, max. | 646.30 | |||
| Pvap | 1.33 | kPa | 460.52 | Calculated Property |
| Pvap | 2.98 | kPa | 481.16 | Calculated Property |
| Pvap | 6.14 | kPa | 501.80 | Calculated Property |
| Pvap | 11.75 | kPa | 522.45 | Calculated Property |
| Pvap | 21.14 | kPa | 543.09 | Calculated Property |
| Pvap | 36.06 | kPa | 563.73 | Calculated Property |
| Pvap | 58.73 | kPa | 584.37 | Calculated Property |
| Pvap | 91.85 | kPa | 605.02 | Calculated Property |
| Pvap | 138.60 | kPa | 625.66 | Calculated Property |
| Pvap | 202.65 | kPa | 646.30 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Octadecanone.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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