- InChI
- InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+
- InChI Key
- OSMAJVWUIUORGC-AATRIKPKSA-N
- Formula
- C10H18O2
- SMILES
- CC/C=C/CCOC(=O)C(C)C
- Molecular Weight1
- 170.25
- CAS
- 57859-47-9
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- 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 | 0.4679 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -467.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.56 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.542 | Crippen Calculated Property | |
| McVol | 154.900 | ml/mol | McGowan Calculated Property |
| Pc | 2239.76 | kPa | Joback Calculated Property |
| I | [1504.00; 1504.00] |
|
|
| I | 1504.00 | NIST | |
| I | 1504.00 | NIST | |
| Tboil | 448.92 | K | Relay (1.0) Calculated Property |
| Tc | 645.30 | K | Relay (1.0) Calculated Property |
| Tfus | 188.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.570 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [219.64; 513.30] | 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 | 3.34300e+00 | |||
| Coefficient B | 9.24960e-01 | |||
| Coefficient C | -5.12600e-04 | |||
| Coefficient D | 9.76000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 219.64 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 270.74 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 316.50 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 357.23 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 393.24 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 424.85 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 452.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 476.05 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 496.26 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 513.30 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0089776; 0.0001924] | Pa×s | [224.71; 469.65] |
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 | -1.20817e+01 | |||
| Coefficient B | 1.65582e+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. | 224.71 | |||
| Temperature range, max. | 469.65 | |||
| η | 0.0089776 | Pa×s | 224.71 | Calculated Property |
| η | 0.0040499 | Pa×s | 251.93 | Calculated Property |
| η | 0.0021337 | Pa×s | 279.14 | Calculated Property |
| η | 0.0012598 | Pa×s | 306.36 | Calculated Property |
| η | 0.0008105 | Pa×s | 333.57 | Calculated Property |
| η | 0.0005574 | Pa×s | 360.79 | Calculated Property |
| η | 0.0004040 | Pa×s | 388.00 | Calculated Property |
| η | 0.0003054 | Pa×s | 415.22 | Calculated Property |
| η | 0.0002390 | Pa×s | 442.43 | Calculated Property |
| η | 0.0001924 | Pa×s | 469.65 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [368.99; 510.11] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.57305e+01 | |||
| Coefficient B | -4.51965e+03 | |||
| Coefficient C | -7.63250e+01 | |||
| Temperature range, min. | 368.99 | |||
| Temperature range, max. | 510.11 | |||
| Pvap | 1.33 | kPa | 368.99 | Calculated Property |
| Pvap | 2.92 | kPa | 384.67 | Calculated Property |
| Pvap | 5.94 | kPa | 400.35 | Calculated Property |
| Pvap | 11.31 | kPa | 416.03 | Calculated Property |
| Pvap | 20.35 | kPa | 431.71 | Calculated Property |
| Pvap | 34.82 | kPa | 447.39 | Calculated Property |
| Pvap | 57.06 | kPa | 463.07 | Calculated Property |
| Pvap | 89.97 | kPa | 478.75 | Calculated Property |
| Pvap | 137.09 | kPa | 494.43 | Calculated Property |
| Pvap | 202.64 | kPa | 510.11 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexenyl isobutyrate.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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