- InChI
- InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
- InChI Key
- XKYICAQFSCFURC-UHFFFAOYSA-N
- Formula
- C6H12O2
- SMILES
- CC(C)CCOC=O
- Molecular Weight1
- 116.16
- CAS
- 110-45-2
- Other Names
-
- 3-Methylbutyl formate
- 3-methylbutyl methanoate
- Formic acid isopentyl ester
- Formic acid, 3-methylbutyl ester
- Formic acid, isopentyl ester
- ISOPENTYL ESTER FORMIC ACID
- Isoamyl formate
- Isoamyl methanoate
- Isopentyl alcohol, formate
- Isopentyl formate
- Isopentyl methanoate
- UN 1109
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- Ip : 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 | 0.4024 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ΔfH°gas | -435.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.35 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.52; -1.52] |
|
|
| log10WS | -1.52 | Aq. Solubility Prediction | |
| log10WS | -1.52 | Estimated Solubility | |
| logPoct/wat | 1.206 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3130.94 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [727.00; 801.00] |
|
|
| Inp | 777.00 | NIST | |
| Inp | Outlier 727.00 | NIST | |
| Inp | 774.00 | NIST | |
| Inp | 748.00 | NIST | |
| Inp | 739.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 801.00 | NIST | |
| Inp | 792.00 | NIST | |
| Inp | 794.40 | NIST | |
| Inp | 792.00 | NIST | |
| Inp | 792.90 | NIST | |
| Inp | 773.00 | NIST | |
| Inp | 777.00 | NIST | |
| Inp | 789.00 | NIST | |
| Inp | 792.00 | NIST | |
| Inp | 775.00 | NIST | |
| Inp | 775.00 | NIST | |
| Inp | 801.00 | NIST | |
| Inp | 777.00 | NIST | |
| Ip | [1042.00; 1070.00] |
|
|
| Ip | 1058.00 | NIST | |
| Ip | 1042.00 | NIST | |
| Ip | 1070.00 | NIST | |
| Ip | 1058.00 | NIST | |
| Ip | 1058.00 | NIST | |
| Ip | 1042.00 | NIST | |
| Tboil | [394.65; 397.40] | K |
|
| Tboil | 396.70 | K | KDB |
| Tboil | 397.40 | K | NIST |
| Tboil | 396.95 ± 0.60 | K | NIST |
| Tboil | 396.95 ± 1.00 | K | NIST |
| Tboil | 397.00 ± 0.50 | K | NIST |
| Tboil | 397.40 ± 1.00 | K | NIST |
| Tboil | 397.40 ± 0.50 | K | NIST |
| Tboil | 397.00 ± 0.50 | K | NIST |
| Tboil | Outlier 394.65 ± 1.00 | K | NIST |
| Tboil | 396.00 ± 1.00 | K | NIST |
| Tc | [577.00; 578.00] | K |
|
| Tc | 578.00 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value |
| Tc | 577.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 578.00 | K | KDB |
| Tfus | [179.60; 179.90] | K |
|
| Tfus | 179.90 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 179.60 | K | KDB |
| Tfus | 179.90 | K | Aq. Solubility Prediction |
| Vc | 0.388 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 38.90 | kJ/mol | 326.00 | NIST |
| ρl | 882.00 | kg/m3 | 293.00 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [143.27; 321.39] | 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 | 7.52000e-01 | |||
| Coefficient B | 6.28040e-01 | |||
| Coefficient C | -4.18600e-04 | |||
| Coefficient D | 1.11200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 143.27 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 175.47 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 203.75 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 228.45 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 249.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 268.56 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 284.66 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 298.60 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 310.73 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 321.39 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0047902; 0.0003481] | Pa×s | [179.80; 404.37] |
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 | -1.00620e+01 | |||
| Coefficient B | 8.48810e+02 | |||
| 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. | 179.80 | |||
| Temperature range, max. | 404.37 | |||
| η | 0.0047902 | Pa×s | 179.80 | Calculated Property |
| η | 0.0026947 | Pa×s | 204.75 | Calculated Property |
| η | 0.0017177 | Pa×s | 229.70 | Calculated Property |
| η | 0.0011959 | Pa×s | 254.66 | Calculated Property |
| η | 0.0008882 | Pa×s | 279.61 | Calculated Property |
| η | 0.0006926 | Pa×s | 304.56 | Calculated Property |
| η | 0.0005608 | Pa×s | 329.51 | Calculated Property |
| η | 0.0004678 | Pa×s | 354.46 | Calculated Property |
| η | 0.0003997 | Pa×s | 379.41 | Calculated Property |
| η | 0.0003481 | Pa×s | 404.37 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [298.80; 420.45] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.55208e+01 | |||
| Coefficient B | -3.76586e+03 | |||
| Coefficient C | -5.15850e+01 | |||
| Temperature range, min. | 298.80 | |||
| Temperature range, max. | 420.45 | |||
| Pvap | 1.33 | kPa | 298.80 | Calculated Property |
| Pvap | 2.94 | kPa | 312.32 | Calculated Property |
| Pvap | 5.98 | kPa | 325.83 | Calculated Property |
| Pvap | 11.41 | kPa | 339.35 | Calculated Property |
| Pvap | 20.52 | kPa | 352.87 | Calculated Property |
| Pvap | 35.09 | kPa | 366.38 | Calculated Property |
| Pvap | 57.43 | kPa | 379.90 | Calculated Property |
| Pvap | 90.38 | kPa | 393.42 | Calculated Property |
| Pvap | 137.43 | kPa | 406.93 | Calculated Property |
| Pvap | 202.65 | kPa | 420.45 | Calculated Property |
| Pvap | [0.15; 100.59] | kPa | [255.15; 396.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41103e+01 | |||
| Coefficient B | -4.59151e+03 | |||
| Coefficient C | 3.57105e-01 | |||
| Coefficient D | -2.86942e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 255.15 | |||
| Temperature range, max. | 396.15 | |||
| Pvap | 0.15 | kPa | 255.15 | Calculated Property |
| Pvap | 0.42 | kPa | 270.82 | Calculated Property |
| Pvap | 1.08 | kPa | 286.48 | Calculated Property |
| Pvap | 2.53 | kPa | 302.15 | Calculated Property |
| Pvap | 5.43 | kPa | 317.82 | Calculated Property |
| Pvap | 10.86 | kPa | 333.48 | Calculated Property |
| Pvap | 20.41 | kPa | 349.15 | Calculated Property |
| Pvap | 36.34 | kPa | 364.82 | Calculated Property |
| Pvap | 61.74 | kPa | 380.48 | Calculated Property |
| Pvap | 100.59 | kPa | 396.15 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Butanol, 3-methyl-, formate.
Sources
- KDB Vapor Pressure Data
- 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).
- IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 ChEDL chemicals 1.5.2, from Kudchadker, A. P.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols. J. Chem. Eng. Data 2001, 46, 457-479.
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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