- InChI
- InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h4H,2-3,5-11H2,1H3
- InChI Key
- KRVDAHHBHTUQPL-UHFFFAOYSA-N
- Formula
- C12H22O2
- SMILES
- C=CCC(=O)OCCCCCCCC
- Molecular Weight1
- 198.31
- 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.
- 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 | 0.6377 | Relay (1.0) Calculated Property | |
| ΔfG° | -172.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -489.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.98 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.88 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.466 | Crippen Calculated Property | |
| McVol | 183.080 | ml/mol | McGowan Calculated Property |
| Pc | 1853.11 | kPa | Joback Calculated Property |
| Inp | 1357.00 | NIST | |
| Tboil | 505.42 | K | Relay (1.0) Calculated Property |
| Tc | 698.65 | K | Relay (1.0) Calculated Property |
| Tfus | 226.88 | K | Relay (1.0) Calculated Property |
| Vc | 0.684 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [266.58; 618.02] | 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 | 1.43980e+01 | |||
| Coefficient B | 1.06902e+00 | |||
| Coefficient C | -5.57300e-04 | |||
| Coefficient D | 9.19000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 266.58 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 326.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 381.25 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 429.88 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 473.08 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 511.16 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 544.41 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 573.10 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 597.54 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 618.02 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0048712; 0.0002332] | Pa×s | [265.57; 489.33] |
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 | -1.19702e+01 | |||
| Coefficient B | 1.76492e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 265.57 | |||
| Temperature range, max. | 489.33 | |||
| η | 0.0048712 | Pa×s | 265.57 | Calculated Property |
| η | 0.0027578 | Pa×s | 290.43 | Calculated Property |
| η | 0.0017079 | Pa×s | 315.30 | Calculated Property |
| η | 0.0011344 | Pa×s | 340.16 | Calculated Property |
| η | 0.0007967 | Pa×s | 365.02 | Calculated Property |
| η | 0.0005853 | Pa×s | 389.88 | Calculated Property |
| η | 0.0004462 | Pa×s | 414.75 | Calculated Property |
| η | 0.0003508 | Pa×s | 439.61 | Calculated Property |
| η | 0.0002829 | Pa×s | 464.47 | Calculated Property |
| η | 0.0002332 | Pa×s | 489.33 | Calculated Property |
Similar Compounds
Find more compounds similar to Octyl 3-butenoate.
Sources
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