- InChI
- InChI=1S/C12H24O2/c1-4-6-7-8-10-11(3)14-12(13)9-5-2/h11H,4-10H2,1-3H3
- InChI Key
- RBIWXCXZWBFGAA-UHFFFAOYSA-N
- Formula
- C12H24O2
- SMILES
- CCCCCCC(C)OC(=O)CCC
- Molecular Weight1
- 200.32
- CAS
- 20286-44-6
- Other Names
-
- 1-Methylheptyl butyrate
- Butanoic acid, 1-methylheptyl ester
- 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.
- 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 | 0.6501 | Relay (1.0) Calculated Property | |
| ΔfG° | -262.65 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -630.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.68 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.62 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.689 | Crippen Calculated Property | |
| McVol | 187.380 | ml/mol | McGowan Calculated Property |
| Pc | 1800.03 | kPa | Joback Calculated Property |
| Inp | [1298.00; 1298.00] |
|
|
| Inp | 1298.00 | NIST | |
| Inp | 1298.00 | NIST | |
| I | 1507.00 | NIST | |
| Tboil | 492.00 ± 5.00 | K | NIST |
| Tc | 671.41 | K | Relay (1.0) Calculated Property |
| Tfus | 208.66 | K | Relay (1.0) Calculated Property |
| Vc | 0.721 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [457.18; 545.12] | J/mol×K | [531.94; 702.17] |
|
| Cp,gas | 457.18 | J/mol×K | 531.94 | Joback Calculated Property |
| Cp,gas | 473.46 | J/mol×K | 560.31 | Joback Calculated Property |
| Cp,gas | 489.08 | J/mol×K | 588.68 | Joback Calculated Property |
| Cp,gas | 504.05 | J/mol×K | 617.06 | Joback Calculated Property |
| Cp,gas | 518.37 | J/mol×K | 645.43 | Joback Calculated Property |
| Cp,gas | 532.05 | J/mol×K | 673.80 | Joback Calculated Property |
| Cp,gas | 545.12 | J/mol×K | 702.17 | Joback Calculated Property |
| η | [0.0001634; 0.0079988] | Pa×s | [252.33; 531.94] |
|
| η | 0.0079988 | Pa×s | 252.33 | Joback Calculated Property |
| η | 0.0025225 | Pa×s | 298.93 | Joback Calculated Property |
| η | 0.0010860 | Pa×s | 345.53 | Joback Calculated Property |
| η | 0.0005713 | Pa×s | 392.13 | Joback Calculated Property |
| η | 0.0003444 | Pa×s | 438.74 | Joback Calculated Property |
| η | 0.0002289 | Pa×s | 485.34 | Joback Calculated Property |
| η | 0.0001634 | Pa×s | 531.94 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 2-octyl ester.
Sources
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