- InChI
- InChI=1S/C11H22O2/c1-4-6-7-8-9-10(3)13-11(12)5-2/h10H,4-9H2,1-3H3
- InChI Key
- AJJGEXYNDGEAQF-UHFFFAOYSA-N
- Formula
- C11H22O2
- SMILES
- CCCCCCC(C)OC(=O)CC
- Molecular Weight1
- 186.30
- Other Names
-
- Propanoic acid, 1-methylheptyl ester
- 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.
- I : 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 | 0.6089 | Relay (1.0) Calculated Property | |
| ΔfG° | -271.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -605.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.28 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.298 | Crippen Calculated Property | |
| McVol | 173.290 | ml/mol | McGowan Calculated Property |
| Pc | 1956.14 | kPa | Joback Calculated Property |
| Inp | [1231.00; 1231.00] |
|
|
| Inp | 1231.00 | NIST | |
| Inp | 1231.00 | NIST | |
| I | [1430.00; 1430.00] |
|
|
| I | 1430.00 | NIST | |
| I | 1430.00 | NIST | |
| Tboil | 467.05 | K | Relay (1.0) Calculated Property |
| Tc | 656.32 | K | Relay (1.0) Calculated Property |
| Tfus | 213.77 | K | Relay (1.0) Calculated Property |
| Vc | 0.667 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [254.86; 595.48] | 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 | 1.66160e+01 | |||
| Coefficient B | 9.99960e-01 | |||
| Coefficient C | -4.83200e-04 | |||
| Coefficient D | 6.21000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 254.86 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 312.65 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 365.00 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 412.10 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 454.15 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 491.35 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 523.88 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 551.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 575.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 595.48 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0086813; 0.0002291] | Pa×s | [241.06; 476.39] |
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 | -1.21047e+01 | |||
| Coefficient B | 1.77374e+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. | 241.06 | |||
| Temperature range, max. | 476.39 | |||
| η | 0.0086813 | Pa×s | 241.06 | Calculated Property |
| η | 0.0042255 | Pa×s | 267.21 | Calculated Property |
| η | 0.0023384 | Pa×s | 293.36 | Calculated Property |
| η | 0.0014257 | Pa×s | 319.50 | Calculated Property |
| η | 0.0009368 | Pa×s | 345.65 | Calculated Property |
| η | 0.0006530 | Pa×s | 371.80 | Calculated Property |
| η | 0.0004773 | Pa×s | 397.95 | Calculated Property |
| η | 0.0003626 | Pa×s | 424.09 | Calculated Property |
| η | 0.0002844 | Pa×s | 450.24 | Calculated Property |
| η | 0.0002291 | Pa×s | 476.39 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-octyl ester, (R or S).
Sources
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