- InChI
- InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-10H2,1-2H3
- InChI Key
- CEQGYPPMTKWBIU-UHFFFAOYSA-N
- Formula
- C11H22O2
- SMILES
- CCCCCCCCOC(=O)CC
- Molecular Weight1
- 186.30
- CAS
- 142-60-9
- Other Names
-
- Octyl propionate
- Propionic acid, octyl ester
- n-Octyl propanoate
- n-Octyl propionate
- octyl propanoate
- 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).
- Inp : Non-polar retention indices.
- Ip : 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 | 0.6530 | Relay (1.0) Calculated Property | |
| ΔfG° | -268.63 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -586.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.61 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.59 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.300 | Crippen Calculated Property | |
| McVol | 173.290 | ml/mol | McGowan Calculated Property |
| Pc | 1942.37 | kPa | Joback Calculated Property |
| Inp | [1263.00; 1301.68] |
|
|
| Inp | 1280.60 | NIST | |
| Inp | Outlier 1301.68 | NIST | |
| Inp | 1280.00 | NIST | |
| Inp | 1276.00 | NIST | |
| Inp | 1277.00 | NIST | |
| Inp | 1272.00 | NIST | |
| Inp | 1270.00 | NIST | |
| Inp | 1267.00 | NIST | |
| Inp | Outlier 1263.00 | NIST | |
| Inp | 1282.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1286.00 | NIST | |
| Inp | 1293.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1282.00 | NIST | |
| Inp | 1286.00 | NIST | |
| Inp | 1288.00 | NIST | |
| Inp | 1284.00 | NIST | |
| Inp | 1293.00 | NIST | |
| Ip | [1522.00; 1557.00] |
|
|
| Ip | 1539.00 | NIST | |
| Ip | Outlier 1522.00 | NIST | |
| Ip | 1557.00 | NIST | |
| Ip | 1555.00 | NIST | |
| Ip | 1550.00 | NIST | |
| Ip | 1556.00 | NIST | |
| Ip | 1539.00 | NIST | |
| Ip | 1555.00 | NIST | |
| Ip | 1552.00 | NIST | |
| Ip | 1542.00 | NIST | |
| Ip | 1530.00 | NIST | |
| Ip | 1542.00 | NIST | |
| Tboil | [499.60; 501.08] | K |
|
| Tboil | 501.08 ± 0.30 | K | NIST |
| Tboil | 499.60 ± 1.50 | K | NIST |
| Tc | 674.14 | K | Relay (1.0) Calculated Property |
| Tfus | [230.55; 231.60] | K |
|
| Tfus | 230.55 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 231.60 ± 0.50 | K | NIST |
| Vc | 0.678 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [255.17; 594.94] | 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 | 1.82980e+01 | |||
| Coefficient B | 9.94040e-01 | |||
| Coefficient C | -4.80000e-04 | |||
| Coefficient D | 6.26000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 255.17 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 312.66 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 364.76 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 411.65 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 453.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 490.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 523.13 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 551.21 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 575.08 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 594.94 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0115820; 0.0002457] | Pa×s | [231.07; 474.41] |
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 | -1.19707e+01 | |||
| Coefficient B | 1.73592e+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. | 231.07 | |||
| Temperature range, max. | 474.41 | |||
| η | 0.0115820 | Pa×s | 231.07 | Calculated Property |
| η | 0.0052727 | Pa×s | 258.11 | Calculated Property |
| η | 0.0027867 | Pa×s | 285.15 | Calculated Property |
| η | 0.0016448 | Pa×s | 312.19 | Calculated Property |
| η | 0.0010559 | Pa×s | 339.22 | Calculated Property |
| η | 0.0007237 | Pa×s | 366.26 | Calculated Property |
| η | 0.0005225 | Pa×s | 393.30 | Calculated Property |
| η | 0.0003934 | Pa×s | 420.33 | Calculated Property |
| η | 0.0003065 | Pa×s | 447.37 | Calculated Property |
| η | 0.0002457 | Pa×s | 474.41 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [377.62; 521.58] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.56962e+01 | |||
| Coefficient B | -4.58510e+03 | |||
| Coefficient C | -8.00530e+01 | |||
| Temperature range, min. | 377.62 | |||
| Temperature range, max. | 521.58 | |||
| Pvap | 1.33 | kPa | 377.62 | Calculated Property |
| Pvap | 2.93 | kPa | 393.62 | Calculated Property |
| Pvap | 5.95 | kPa | 409.61 | Calculated Property |
| Pvap | 11.33 | kPa | 425.61 | Calculated Property |
| Pvap | 20.38 | kPa | 441.60 | Calculated Property |
| Pvap | 34.87 | kPa | 457.60 | Calculated Property |
| Pvap | 57.13 | kPa | 473.59 | Calculated Property |
| Pvap | 90.05 | kPa | 489.59 | Calculated Property |
| Pvap | 137.17 | kPa | 505.58 | Calculated Property |
| Pvap | 202.67 | kPa | 521.58 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, octyl ester.
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
- Vapour pressures and enthalpies of vaporization of aliphatic esters
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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