- InChI
- InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h21H,4-20H2,1-3H3
- InChI Key
- ORFWYUFLWUWSFM-UHFFFAOYSA-N
- Formula
- C22H44O2
- SMILES
- CCCCCCCCCCCCCCCCCC(=O)OCC(C)C
- Molecular Weight1
- 340.58
- CAS
- 646-13-9
- Other Names
-
- Emerest 2324
- Estol 1476
- Isobutyl stearate
- Kemester 5415
- Kessco IBS
- Stearic acid, isobutyl ester
- Uniflex IBYS
- 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.
- 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 | 1.0182 | Relay (1.0) Calculated Property | |
| ΔfG° | -102.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -824.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 52.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 102.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.82 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.53 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.447 | Crippen Calculated Property | |
| McVol | 328.280 | ml/mol | McGowan Calculated Property |
| Pc | 931.78 | kPa | Joback Calculated Property |
| Inp | [2328.00; 2328.00] |
|
|
| Inp | 2328.00 | NIST | |
| Inp | 2328.00 | NIST | |
| Tboil | 624.00 ± 6.00 | K | NIST |
| Tc | 783.54 | K | Relay (1.0) Calculated Property |
| Tfus | 296.51 | K | Relay (1.0) Calculated Property |
| Vc | 1.286 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1031.45; 1140.50] | J/mol×K | [778.61; 955.90] |
|
| Cp,gas | 1031.45 | J/mol×K | 778.61 | Joback Calculated Property |
| Cp,gas | 1052.12 | J/mol×K | 808.16 | Joback Calculated Property |
| Cp,gas | 1071.76 | J/mol×K | 837.71 | Joback Calculated Property |
| Cp,gas | 1090.39 | J/mol×K | 867.25 | Joback Calculated Property |
| Cp,gas | 1108.04 | J/mol×K | 896.80 | Joback Calculated Property |
| Cp,gas | 1124.73 | J/mol×K | 926.35 | Joback Calculated Property |
| Cp,gas | 1140.50 | J/mol×K | 955.90 | Joback Calculated Property |
| η | [0.0000512; 0.0016625] | Pa×s | [394.86; 778.61] |
|
| η | 0.0016625 | Pa×s | 394.86 | Joback Calculated Property |
| η | 0.0006213 | Pa×s | 458.82 | Joback Calculated Property |
| η | 0.0002954 | Pa×s | 522.78 | Joback Calculated Property |
| η | 0.0001652 | Pa×s | 586.74 | Joback Calculated Property |
| η | 0.0001035 | Pa×s | 650.69 | Joback Calculated Property |
| η | 0.0000706 | Pa×s | 714.65 | Joback Calculated Property |
| η | 0.0000512 | Pa×s | 778.61 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [542.12; 678.74] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 2.02025e+01 | |||
| Coefficient B | -8.06428e+03 | |||
| Coefficient C | -1.37182e+02 | |||
| Temperature range, min. | 542.12 | |||
| Temperature range, max. | 678.74 | |||
| Pvap | 1.33 | kPa | 542.12 | Calculated Property |
| Pvap | 2.74 | kPa | 557.30 | Calculated Property |
| Pvap | 5.35 | kPa | 572.48 | Calculated Property |
| Pvap | 9.98 | kPa | 587.66 | Calculated Property |
| Pvap | 17.89 | kPa | 602.84 | Calculated Property |
| Pvap | 30.91 | kPa | 618.02 | Calculated Property |
| Pvap | 51.65 | kPa | 633.20 | Calculated Property |
| Pvap | 83.70 | kPa | 648.38 | Calculated Property |
| Pvap | 131.91 | kPa | 663.56 | Calculated Property |
| Pvap | 202.67 | kPa | 678.74 | Calculated Property |
Similar Compounds
Find more compounds similar to Octadecanoic acid, 2-methylpropyl ester.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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