- 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
- Formic acid, 3-methylbutyl ester
- Formic acid, isopentyl ester
- ISOAMYL FORMATE
- ISOAMYL METHANOATE
- ISOPENTYL ESTER FORMIC ACID
- Isopentyl alcohol, formate
- Isopentyl formate
- Isopentyl methanoate
- UN 1109
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- 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.
- 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 |
|---|---|---|---|
| ΔfG° | -207.32 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -390.25 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 11.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.69 | kJ/mol | Joback Calculated Property |
| log10WS | [-1.52; -1.52] |
|
|
| log10WS | -1.52 | Aq. Sol... | |
| log10WS | -1.52 | Estimat... | |
| logPoct/wat | 1.205 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3345.11 | kPa | Joback Calculated Property |
| 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 | |
| I | [1042.00; 1070.00] |
|
|
| I | 1042.00 | NIST | |
| I | 1070.00 | NIST | |
| I | 1058.00 | NIST | |
| I | 1058.00 | NIST | |
| I | 1042.00 | NIST | |
| I | 1058.00 | NIST | |
| Tboil | 396.70 | K | KDB |
| Tc | 578.00 | K | KDB |
| Tfus | [179.60; 179.90] | K |
|
| Tfus | 179.60 | K | KDB |
| Tfus | 179.90 | K | Aq. Sol... |
| Vc | 0.401 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [201.69; 255.92] | J/mol×K | [407.32; 583.97] |
|
| Cp,gas | 201.69 | J/mol×K | 407.32 | Joback Calculated Property |
| Cp,gas | 211.53 | J/mol×K | 436.76 | Joback Calculated Property |
| Cp,gas | 221.04 | J/mol×K | 466.20 | Joback Calculated Property |
| Cp,gas | 230.24 | J/mol×K | 495.64 | Joback Calculated Property |
| Cp,gas | 239.12 | J/mol×K | 525.08 | Joback Calculated Property |
| Cp,gas | 247.68 | J/mol×K | 554.53 | Joback Calculated Property |
| Cp,gas | 255.92 | J/mol×K | 583.97 | Joback Calculated Property |
| η | [0.0002801; 0.0052383] | Pa×s | [206.61; 407.32] |
|
| η | 0.0052383 | Pa×s | 206.61 | Joback Calculated Property |
| η | 0.0022883 | Pa×s | 240.06 | Joback Calculated Property |
| η | 0.0012241 | Pa×s | 273.51 | Joback Calculated Property |
| η | 0.0007505 | Pa×s | 306.97 | Joback Calculated Property |
| η | 0.0005066 | Pa×s | 340.42 | Joback Calculated Property |
| η | 0.0003668 | Pa×s | 373.87 | Joback Calculated Property |
| η | 0.0002801 | Pa×s | 407.32 | Joback Calculated Property |
| ΔvapH | 38.90 | kJ/mol | 326.00 | NIST |
| ρl | 882.00 | kg/m3 | 293.00 | KDB |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [298.80; 420.45] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| 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 Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.41103e+01 | |||
| Coefficient B | -4.59151e+03 | |||
| Coefficient C | 3.57105e-01 | |||
| Coefficient D | -2.86942e-07 | |||
| 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
- 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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that the value is more than 2 standard deviations away from the
property mean.