- InChI
- InChI=1S/C23H46O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h22H,4-21H2,1-3H3
- InChI Key
- WDQOEAOLRIMQDA-UHFFFAOYSA-N
- Formula
- C23H46O2
- SMILES
- CCCCCCCCCCCCCCCCCC(=O)OCCC(C)C
- Molecular Weight1
- 354.62
- CAS
- 627-88-3
- 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 | 1.0440 | Relay (1.0) Calculated Property | |
| ΔfG° | -170.03 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -841.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 56.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 108.78 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.837 | Crippen Calculated Property | |
| McVol | 342.370 | ml/mol | McGowan Calculated Property |
| Pc | 858.47 | kPa | Joback Calculated Property |
| Inp | [2448.60; 2448.60] |
|
|
| Inp | 2448.60 | NIST | |
| Inp | 2448.60 | NIST | |
| Tboil | 614.11 | K | Relay (1.0) Calculated Property |
| Tc | 796.33 | K | Relay (1.0) Calculated Property |
| Tfus | 298.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 1.336 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [509.42; 1214.57] | 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 | 5.70800e+00 | |||
| Coefficient B | 2.13996e+00 | |||
| Coefficient C | -1.13600e-03 | |||
| Coefficient D | 2.04900e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 509.42 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 629.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 737.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 834.86 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 921.09 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 997.28 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1064.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1122.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1172.07 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1214.57 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0161419; 0.0000725] | Pa×s | [298.65; 672.60] |
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 | -1.38490e+01 | |||
| Coefficient B | 2.90366e+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. | 298.65 | |||
| Temperature range, max. | 672.60 | |||
| η | 0.0161419 | Pa×s | 298.65 | Calculated Property |
| η | 0.0049232 | Pa×s | 340.20 | Calculated Property |
| η | 0.0019445 | Pa×s | 381.75 | Calculated Property |
| η | 0.0009216 | Pa×s | 423.30 | Calculated Property |
| η | 0.0004992 | Pa×s | 464.85 | Calculated Property |
| η | 0.0002990 | Pa×s | 506.40 | Calculated Property |
| η | 0.0001936 | Pa×s | 547.95 | Calculated Property |
| η | 0.0001332 | Pa×s | 589.50 | Calculated Property |
| η | 0.0000963 | Pa×s | 631.05 | Calculated Property |
| η | 0.0000725 | Pa×s | 672.60 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [549.80; 684.58] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 2.05917e+01 | |||
| Coefficient B | -8.32366e+03 | |||
| Coefficient C | -1.39850e+02 | |||
| Temperature range, min. | 549.80 | |||
| Temperature range, max. | 684.58 | |||
| Pvap | 1.33 | kPa | 549.80 | Calculated Property |
| Pvap | 2.73 | kPa | 564.78 | Calculated Property |
| Pvap | 5.31 | kPa | 579.75 | Calculated Property |
| Pvap | 9.90 | kPa | 594.73 | Calculated Property |
| Pvap | 17.75 | kPa | 609.70 | Calculated Property |
| Pvap | 30.67 | kPa | 624.68 | Calculated Property |
| Pvap | 51.31 | kPa | 639.65 | Calculated Property |
| Pvap | 83.29 | kPa | 654.63 | Calculated Property |
| Pvap | 131.55 | kPa | 669.60 | Calculated Property |
| Pvap | 202.63 | kPa | 684.58 | Calculated Property |
Similar Compounds
Find more compounds similar to Isopentyl stearate.
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
- The Yaws Handbook of Vapor Pressure
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