- InChI
- InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
- InChI Key
- NMJJFJNHVMGPGM-UHFFFAOYSA-N
- Formula
- C5H10O2
- SMILES
- CCCCOC=O
- Molecular Weight1
- 102.13
- CAS
- 592-84-7
- Other Names
-
- BUTYL ESTER FORMIC ACID
- Butylester kyseliny mravenci
- Formic acid butyl ester
- HCOO(CH2)3CH3
- UN 1128
- butyl acetate
- butyl formate
- butyl methanoate
- methanoic acid, butyl ester
- n-Butyl methanoate
- n-butyl formate
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- 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).
- NFPA Fire : NFPA Fire Rating.
- NFPA Health : NFPA Health Rating.
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- n0 : Refractive Index.
- ρl : Liquid Density (kg/m3).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- γ : Surface Tension (N/m).
- 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 | 0.3844 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| PAff | 806.00 | kJ/mol | NIST |
| BasG | 775.00 | kJ/mol | NIST |
| ΔfG° | -266.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -410.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [37.10; 41.30] | kJ/mol |
|
| ΔvapH° | 41.16 | kJ/mol | NIST |
| ΔvapH° | 40.10 | kJ/mol | NIST |
| ΔvapH° | 41.30 ± 0.10 | kJ/mol | NIST |
| ΔvapH° | 37.10 ± 0.04 | kJ/mol | NIST |
| IE | [10.50; 10.54] | eV |
|
| IE | 10.52 ± 0.02 | eV | NIST |
| IE | 10.52 ± 0.05 | eV | NIST |
| IE | 10.54 | eV | NIST |
| IE | 10.50 ± 0.02 | eV | NIST |
| IE | 10.52 | eV | NIST |
| log10WS | [-1.37; -1.37] |
|
|
| log10WS | -1.37 | Aq. Solubility Prediction | |
| log10WS | -1.37 | Estimated Solubility | |
| logPoct/wat | 0.960 | Crippen Calculated Property | |
| McVol | 88.750 | ml/mol | McGowan Calculated Property |
| NFPA Fire | 3 | KDB | |
| NFPA Health | 2 | KDB | |
| Pc | 3556.51 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [680.00; 737.00] |
|
|
| Inp | 684.00 | NIST | |
| Inp | 680.00 | NIST | |
| Inp | 707.00 | NIST | |
| Inp | 703.00 | NIST | |
| Inp | 680.00 | NIST | |
| Inp | 707.00 | NIST | |
| Inp | 737.00 | NIST | |
| Inp | 737.00 | NIST | |
| Inp | 706.00 | NIST | |
| Inp | 707.00 | NIST | |
| Inp | 706.00 | NIST | |
| Inp | 707.00 | NIST | |
| Inp | 724.00 | NIST | |
| Inp | 737.00 | NIST | |
| Inp | 696.00 | NIST | |
| Inp | 708.00 | NIST | |
| Inp | 711.00 | NIST | |
| Inp | 711.00 | NIST | |
| Inp | 708.00 | NIST | |
| Inp | 701.00 | NIST | |
| Inp | 696.00 | NIST | |
| Inp | 701.00 | NIST | |
| Inp | 707.00 | NIST | |
| Inp | 684.00 | NIST | |
| Inp | 737.00 | NIST | |
| Ip | [996.00; 1033.00] |
|
|
| Ip | 1010.00 | NIST | |
| Ip | 996.00 | NIST | |
| Ip | 1033.00 | NIST | |
| Ip | 996.00 | NIST | |
| Ip | 1020.00 | NIST | |
| Ip | 996.00 | NIST | |
| Tboil | [378.75; 443.00] | K |
|
| Tboil | 380.13 | K | Solutions of alkyl methanoates and alkanes: Simultaneous modeling of phase equilibria and mixing properties. Estimation of behavior by UNIFAC with recalculation of parameters |
| Tboil | 379.33 | K | Vapor-Liquid Equilibria at 101.32 kPa and Excess Properties of Binary Mixtures of Butyl Esters + tert-Butyl Alcohol |
| Tboil | 380.13 | K | Isobaric Vapor-Liquid Equilibrium Data and Excess Properties of Binary Systems Comprised of Alkyl Methanoates + Hexane |
| Tboil | 380.00 | K | NIST |
| Tboil | 379.30 | K | NIST |
| Tboil | 379.75 ± 0.30 | K | NIST |
| Tboil | 379.75 ± 0.30 | K | NIST |
| Tboil | Outlier 443.00 ± 2.00 | K | NIST |
| Tboil | 379.95 ± 0.50 | K | NIST |
| Tboil | 379.80 ± 0.60 | K | NIST |
| Tboil | 379.80 ± 0.50 | K | NIST |
| Tboil | 379.85 ± 1.00 | K | NIST |
| Tboil | 378.75 ± 1.00 | K | NIST |
| Tboil | 380.00 ± 0.20 | K | NIST |
| Tboil | 380.10 ± 1.50 | K | NIST |
| Tc | [563.00; 565.20] | K |
|
| Tc | 563.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 565.20 | K | NIST |
| Tfus | [181.40; 183.20] | K |
|
| Tfus | 181.40 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 181.40 | K | Aq. Solubility Prediction |
| Tfus | 183.15 ± 1.50 | K | NIST |
| Tfus | 183.20 ± 0.40 | K | NIST |
| Vc | 0.345 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Temperature Dependent Properties
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [122.37; 269.26] | 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 | 5.27120e-01 | |||
| Coefficient C | -3.61000e-04 | |||
| Coefficient D | 9.98000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 122.37 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 149.06 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 172.42 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 192.77 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 210.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 225.69 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 238.90 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 250.35 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 260.37 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 269.26 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0026710; 0.0003215] | Pa×s | [182.29; 394.87] |
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 | -9.85772e+00 | |||
| Coefficient B | 7.16830e+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. | 182.29 | |||
| Temperature range, max. | 394.87 | |||
| η | 0.0026710 | Pa×s | 182.29 | Calculated Property |
| η | 0.0017012 | Pa×s | 205.91 | Calculated Property |
| η | 0.0011890 | Pa×s | 229.53 | Calculated Property |
| η | 0.0008884 | Pa×s | 253.15 | Calculated Property |
| η | 0.0006977 | Pa×s | 276.77 | Calculated Property |
| η | 0.0005691 | Pa×s | 300.39 | Calculated Property |
| η | 0.0004783 | Pa×s | 324.01 | Calculated Property |
| η | 0.0004115 | Pa×s | 347.63 | Calculated Property |
| η | 0.0003609 | Pa×s | 371.25 | Calculated Property |
| η | 0.0003215 | Pa×s | 394.87 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [277.55; 404.60] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.49116e+01 | |||
| Coefficient B | -3.55041e+03 | |||
| Coefficient C | -3.47740e+01 | |||
| Temperature range, min. | 277.55 | |||
| Temperature range, max. | 404.60 | |||
| Pvap | 1.33 | kPa | 277.55 | Calculated Property |
| Pvap | 2.98 | kPa | 291.67 | Calculated Property |
| Pvap | 6.12 | kPa | 305.78 | Calculated Property |
| Pvap | 11.70 | kPa | 319.90 | Calculated Property |
| Pvap | 21.05 | kPa | 334.02 | Calculated Property |
| Pvap | 35.93 | kPa | 348.13 | Calculated Property |
| Pvap | 58.55 | kPa | 362.25 | Calculated Property |
| Pvap | 91.64 | kPa | 376.37 | Calculated Property |
| Pvap | 138.43 | kPa | 390.48 | Calculated Property |
| Pvap | 202.63 | kPa | 404.60 | Calculated Property |
| Pvap | [8.65e-05; 3505.34] | kPa | [181.25; 559.00] |
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 | 4.40515e+01 | |||
| Coefficient B | -5.85877e+03 | |||
| Coefficient C | -4.05995e+00 | |||
| Coefficient D | 8.80582e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 181.25 | |||
| Temperature range, max. | 559.00 | |||
| Pvap | 8.65e-05 | kPa | 181.25 | Calculated Property |
| Pvap | 0.02 | kPa | 223.22 | Calculated Property |
| Pvap | 0.53 | kPa | 265.19 | Calculated Property |
| Pvap | 6.10 | kPa | 307.17 | Calculated Property |
| Pvap | 36.79 | kPa | 349.14 | Calculated Property |
| Pvap | 144.40 | kPa | 391.11 | Calculated Property |
| Pvap | 420.30 | kPa | 433.08 | Calculated Property |
| Pvap | 986.56 | kPa | 475.06 | Calculated Property |
| Pvap | 1975.02 | kPa | 517.03 | Calculated Property |
| Pvap | 3505.34 | kPa | 559.00 | Calculated Property |
| Pvap | [4.66; 123.11] | kPa | [302.30; 385.60] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.43399e+01 | |||
| Coefficient B | -3.10234e+03 | |||
| Coefficient C | -5.99560e+01 | |||
| Reference | Nelson, 1928 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 302.30 | |||
| Temperature range, max. | 385.60 | |||
| Pvap | 4.66 | kPa | 302.30 | Calculated Property |
| Pvap | 7.46 | kPa | 311.56 | Calculated Property |
| Pvap | 11.55 | kPa | 320.81 | Calculated Property |
| Pvap | 17.36 | kPa | 330.07 | Calculated Property |
| Pvap | 25.40 | kPa | 339.32 | Calculated Property |
| Pvap | 36.27 | kPa | 348.58 | Calculated Property |
| Pvap | 50.65 | kPa | 357.83 | Calculated Property |
| Pvap | 69.33 | kPa | 367.09 | Calculated Property |
| Pvap | 93.16 | kPa | 376.34 | Calculated Property |
| Pvap | 123.11 | kPa | 385.60 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.04; 0.02] | N/m | [181.65; 379.15] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 5.51052e-02 | |||
| Coefficient B | -1.02600e-04 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 181.65 | |||
| Temperature range, max. | 379.15 | |||
| γ | 0.04 | N/m | 181.65 | Calculated Property |
| γ | 0.03 | N/m | 203.59 | Calculated Property |
| γ | 0.03 | N/m | 225.54 | Calculated Property |
| γ | 0.03 | N/m | 247.48 | Calculated Property |
| γ | 0.03 | N/m | 269.43 | Calculated Property |
| γ | 0.03 | N/m | 291.37 | Calculated Property |
| γ | 0.02 | N/m | 313.32 | Calculated Property |
| γ | 0.02 | N/m | 335.26 | Calculated Property |
| γ | 0.02 | N/m | 357.21 | Calculated Property |
| γ | 0.02 | N/m | 379.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Formic acid, butyl ester.
Mixtures
- Formic acid, butyl ester + Ethane, 1,2-dichloro-
- Formic acid, butyl ester + Propane, 1,3-dichloro-
- Formic acid, butyl ester + Butane, 1,4-dichloro-
- Formic acid, butyl ester + Pentane, 1,5-dichloro-
- Formic acid, butyl ester + Hexane, 1,6-dichloro-
- Formic acid, butyl ester + Ethane, 1,2-dibromo-
- Formic acid, butyl ester + Propane, 1,3-dibromo-
- Formic acid, butyl ester + Butane, 1,4-dibromo-
- Formic acid, butyl ester + Pentane, 1,5-dibromo-
- Formic acid, butyl ester + 1,6-DIBROMOHEXANE
- Formic acid, butyl ester + Pentane
- Formic acid, butyl ester + Carbon dioxide
- Formic acid, butyl ester + Heptane
- Formic acid, butyl ester + Octane
- Formic acid, butyl ester + Nonane
- Formic acid, butyl ester + Decane
- Formic acid, butyl ester + Ethanol, 2-ethoxy-
- n-Hexane + Formic acid, butyl ester
- Formic acid, butyl ester + Acetic acid, mercapto-
- 2-Propanol, 2-methyl- + Formic acid, butyl ester
Find more mixtures with Formic acid, butyl ester.
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).
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- 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
- Excess properties and isobaric vapor liquid equilibria for four binary systems of alkyl (methyl to butyl) methanoates with decane
- Experimentation and thermodynamic representations of binaries containing compounds of low boiling points: Pentane and alkylmethanoates
- Solutions of alkyl methanoates and alkanes: Simultaneous modeling of phase equilibria and mixing properties. Estimation of behavior by UNIFAC with recalculation of parameters
- Thermodynamic study of (alkyl esters + a,x-alkyl dihalides)III. HE m and V E m for 20 binary mixtures {xCu-1H2u-1CO2C4H9 + (1 - x)a,x-ClCH2(CH2)v-2CH2Cl}, where u = 1 to 4, a = 1 and v = x = 2 to 6
- Thermodynamic study of (alkyl esters + a,x-alkyl dihalides) V. Hex and Vex for 25 binary mixtures {xCu-1H2u-1CO2CH3 + (1-x)a,x-ClCH2(CH2)v-2CH2Cl}, where u = 1 to 5, a = 1 and v = x = 2 to 6
- Thermodynamic study of (alkyl esters + alpha,beta-alkyl dihalides) VI.H and V for 20 binary mixtures {xCu-1H2u-1CO2(CH2)3CH3 + (1 - x)alpha,omega-BrCH2(CH2)v-2CH2Br}, where u = 1 to 5, alpha = 1, and v = omega = 2 to 6
- Assessment, measurement and correlation of (vapour + liquid) equilibrium of (carbon dioxide + butyl, isobutyl, and amyl formate) systems
- Isobaric Vapor Liquid Equilibrium for Binary Systems of Thioglycolic Acid with Water, Butyl Acetate, Butyl Formate, and Isobutyl Acetate at 101.3 kPa
- Vapor-Liquid Equilibrium for Phenol + r-Methyl Benzyl Alcohol and 2-Ethoxyethanol + n-Butyl Formate
- Vapor-Liquid Equilibria at 101.32 kPa and Excess Properties of Binary Mixtures of Butyl Esters + tert-Butyl Alcohol
- Isobaric Vapor-Liquid Equilibrium Data and Excess Properties of Binary Systems Comprised of Alkyl Methanoates + Hexane
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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