- InChI
- InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
- InChI Key
- RUPAXCPQAAOIPB-UHFFFAOYSA-N
- Formula
- C5H10O2
- SMILES
- CC(C)(C)OC=O
- Molecular Weight1
- 102.13
- CAS
- 762-75-4
- Other Names
-
- Formic acid, tert-butyl ester
- tert-Butyl Formate
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -456.80 ± 5.40 | kJ/mol | NIST |
| ΔfH°liquid | -493.00 ± 3.00 | kJ/mol | NIST |
| ΔfusH° | 7.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [36.20; 36.30] | kJ/mol |
|
| ΔvapH° | 36.30 ± 4.20 | kJ/mol | NIST |
| ΔvapH° | 36.20 | kJ/mol | NIST |
| logPoct/wat | 0.958 | Crippen Calculated Property | |
| McVol | 88.750 | ml/mol | McGowan Calculated Property |
| Inp | [585.00; 589.00] |
|
|
| Inp | 589.00 | NIST | |
| Inp | 585.00 | NIST | |
| Inp | 589.00 | NIST | |
| Tboil | [355.70; 356.15] | K |
|
| Tboil | 355.70 | K | NIST |
| Tboil | 356.15 ± 1.00 | K | NIST |
| Tboil | 356.00 ± 1.50 | K | NIST |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [120.91; 270.73] | 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 | -2.11300e+01 | |||
| Coefficient B | 6.52960e-01 | |||
| Coefficient C | -5.32800e-04 | |||
| Coefficient D | 1.71700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 120.91 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 150.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 176.09 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 197.37 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 215.15 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 229.98 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 242.42 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 252.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 262.25 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 270.73 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0031139; 0.0003670] | Pa×s | [207.23; 385.77] |
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 | -1.03917e+01 | |||
| Coefficient B | 9.57370e+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. | 207.23 | |||
| Temperature range, max. | 385.77 | |||
| η | 0.0031139 | Pa×s | 207.23 | Calculated Property |
| η | 0.0020798 | Pa×s | 227.07 | Calculated Property |
| η | 0.0014821 | Pa×s | 246.91 | Calculated Property |
| η | 0.0011108 | Pa×s | 266.74 | Calculated Property |
| η | 0.0008665 | Pa×s | 286.58 | Calculated Property |
| η | 0.0006979 | Pa×s | 306.42 | Calculated Property |
| η | 0.0005772 | Pa×s | 326.26 | Calculated Property |
| η | 0.0004878 | Pa×s | 346.10 | Calculated Property |
| η | 0.0004199 | Pa×s | 365.94 | Calculated Property |
| η | 0.0003670 | Pa×s | 385.77 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [266.86; 378.59] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.35549e+01 | |||
| Coefficient B | -2.43235e+03 | |||
| Coefficient C | -8.35210e+01 | |||
| Temperature range, min. | 266.86 | |||
| Temperature range, max. | 378.59 | |||
| Pvap | 1.33 | kPa | 266.86 | Calculated Property |
| Pvap | 3.09 | kPa | 279.27 | Calculated Property |
| Pvap | 6.49 | kPa | 291.69 | Calculated Property |
| Pvap | 12.53 | kPa | 304.10 | Calculated Property |
| Pvap | 22.54 | kPa | 316.52 | Calculated Property |
| Pvap | 38.23 | kPa | 328.93 | Calculated Property |
| Pvap | 61.61 | kPa | 341.35 | Calculated Property |
| Pvap | 95.03 | kPa | 353.76 | Calculated Property |
| Pvap | 141.11 | kPa | 366.18 | Calculated Property |
| Pvap | 202.67 | kPa | 378.59 | Calculated Property |
Similar Compounds
Find more compounds similar to Formic acid, 1,1-dimethylethyl ester.
Sources
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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