- InChI
- InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
- InChI Key
- IZOQMUVIDMLRDC-UHFFFAOYSA-N
- Formula
- C7H12O3
- SMILES
- CC(=O)CCCCC(=O)O
- Molecular Weight1
- 144.17
- Other Names
-
- Heptanoic acid, 6-oxo-
- 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).
- 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 | 0.7454 | Relay (1.0) Calculated Property | |
| ΔfG° | -464.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -652.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 83.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.67 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.03 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.220 | Crippen Calculated Property | |
| McVol | 118.500 | ml/mol | McGowan Calculated Property |
| Pc | 3310.55 | kPa | Joback Calculated Property |
| Tboil | 532.78 | K | Relay (1.0) Calculated Property |
| Tc | 721.31 | K | Relay (1.0) Calculated Property |
| Tfus | 308.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.443 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 524.70 | K | 37.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [168.53; 380.26] | 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 | 8.48400e+00 | |||
| Coefficient B | 6.91620e-01 | |||
| Coefficient C | -4.10900e-04 | |||
| Coefficient D | 9.10600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 168.53 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 205.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 238.91 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 268.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 294.04 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 316.61 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 336.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 353.18 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 367.77 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 380.26 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0053356; 0.0003643] | Pa×s | [308.15; 528.35] |
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 | -1.16740e+01 | |||
| Coefficient B | 1.98469e+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. | 308.15 | |||
| Temperature range, max. | 528.35 | |||
| η | 0.0053356 | Pa×s | 308.15 | Calculated Property |
| η | 0.0033223 | Pa×s | 332.62 | Calculated Property |
| η | 0.0022074 | Pa×s | 357.08 | Calculated Property |
| η | 0.0015456 | Pa×s | 381.55 | Calculated Property |
| η | 0.0011297 | Pa×s | 406.02 | Calculated Property |
| η | 0.0008557 | Pa×s | 430.48 | Calculated Property |
| η | 0.0006678 | Pa×s | 454.95 | Calculated Property |
| η | 0.0005345 | Pa×s | 479.42 | Calculated Property |
| η | 0.0004372 | Pa×s | 503.88 | Calculated Property |
| η | 0.0003643 | Pa×s | 528.35 | Calculated Property |
Similar Compounds
Find more compounds similar to 6-Oxoheptanoic acid.
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
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