- InChI
- InChI=1S/C6H12O2/c1-3-6(2)4-8-5-7/h5-6H,3-4H2,1-2H3
- InChI Key
- DWORILFBIRYUDC-UHFFFAOYSA-N
- Formula
- C6H12O2
- SMILES
- CCC(C)COC=O
- Molecular Weight1
- 116.16
- 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).
- Inp : Non-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 | 0.4236 | Relay (1.0) Calculated Property | |
| ΔfG° | -260.79 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -445.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.38 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.206 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3195.54 | kPa | Joback Calculated Property |
| Inp | 805.00 | NIST | |
| Tboil | 397.16 | K | Relay (1.0) Calculated Property |
| Tc | 573.39 | K | Relay (1.0) Calculated Property |
| Tfus | 174.65 | K | Relay (1.0) Calculated Property |
| Vc | 0.370 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [143.27; 321.39] | 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 | 7.52000e-01 | |||
| Coefficient B | 6.28040e-01 | |||
| Coefficient C | -4.18600e-04 | |||
| Coefficient D | 1.11200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 143.27 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 175.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 203.75 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 228.45 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 249.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 268.56 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 284.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 298.60 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 310.73 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 321.39 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0029066; 0.0003600] | Pa×s | [201.08; 398.00] |
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 | -1.00620e+01 | |||
| Coefficient B | 8.48810e+02 | |||
| 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. | 201.08 | |||
| Temperature range, max. | 398.00 | |||
| η | 0.0029066 | Pa×s | 201.08 | Calculated Property |
| η | 0.0019208 | Pa×s | 222.96 | Calculated Property |
| η | 0.0013669 | Pa×s | 244.84 | Calculated Property |
| η | 0.0010285 | Pa×s | 266.72 | Calculated Property |
| η | 0.0008081 | Pa×s | 288.60 | Calculated Property |
| η | 0.0006568 | Pa×s | 310.48 | Calculated Property |
| η | 0.0005486 | Pa×s | 332.36 | Calculated Property |
| η | 0.0004686 | Pa×s | 354.24 | Calculated Property |
| η | 0.0004076 | Pa×s | 376.12 | Calculated Property |
| η | 0.0003600 | Pa×s | 398.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Formic acid, 2-methylbutyl ester.
Sources
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