- InChI
- InChI=1S/C11H14O2/c1-9(2)8-13-11(12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
- InChI Key
- KYZHGEFMXZOSJN-UHFFFAOYSA-N
- Formula
- C11H14O2
- SMILES
- CC(C)COC(=O)c1ccccc1
- Molecular Weight1
- 178.23
- CAS
- 120-50-3
- Other Names
-
- Benzoic acid, isobutyl ester
- Isobutyl benzoate
- 2-methylpropyl benzoate
- 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).
- 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).
- 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 | 0.5442 | Relay (1.0) Calculated Property | |
| ΔfG° | -158.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -341.59 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.22 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.34 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.499 | Crippen Calculated Property | |
| McVol | 149.530 | ml/mol | McGowan Calculated Property |
| Pc | 2684.64 | kPa | Joback Calculated Property |
| Inp | [1298.00; 1331.20] |
|
|
| Inp | 1331.00 | NIST | |
| Inp | 1308.00 | NIST | |
| Inp | 1319.00 | NIST | |
| Inp | 1312.00 | NIST | |
| Inp | 1318.00 | NIST | |
| Inp | 1327.00 | NIST | |
| Inp | 1315.00 | NIST | |
| Inp | 1305.00 | NIST | |
| Inp | 1310.00 | NIST | |
| Inp | 1312.00 | NIST | |
| Inp | 1318.00 | NIST | |
| Inp | 1331.20 | NIST | |
| Inp | 1308.00 | NIST | |
| Inp | 1298.00 | NIST | |
| Inp | 1308.00 | NIST | |
| Inp | 1326.00 | NIST | |
| Inp | 1306.00 | NIST | |
| Inp | 1306.00 | NIST | |
| Inp | 1302.00 | NIST | |
| Inp | 1310.00 | NIST | |
| Inp | 1311.00 | NIST | |
| Inp | 1315.00 | NIST | |
| Inp | 1331.20 | NIST | |
| Ip | [1771.00; 1830.00] |
|
|
| Ip | 1806.00 | NIST | |
| Ip | 1801.00 | NIST | |
| Ip | 1811.00 | NIST | |
| Ip | 1830.00 | NIST | |
| Ip | 1776.00 | NIST | |
| Ip | 1817.00 | NIST | |
| Ip | 1785.00 | NIST | |
| Ip | 1800.00 | NIST | |
| Ip | 1789.00 | NIST | |
| Ip | 1799.00 | NIST | |
| Ip | 1815.00 | NIST | |
| Ip | 1771.00 | NIST | |
| Ip | 1808.00 | NIST | |
| Tboil | [510.15; 515.30] | K |
|
| Tboil | 515.20 | K | NIST |
| Tboil | 515.05 ± 0.50 | K | NIST |
| Tboil | 515.29 ± 0.40 | K | NIST |
| Tboil | 515.30 ± 0.50 | K | NIST |
| Tboil | 515.30 ± 0.30 | K | NIST |
| Tboil | 514.65 ± 1.00 | K | NIST |
| Tboil | Outlier 510.15 ± 1.50 | K | NIST |
| Tc | 712.02 | K | Relay (1.0) Calculated Property |
| Tfus | 246.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.551 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [55.70; 63.20] | kJ/mol | [374.00; 424.00] |
|
| ΔvapH | 59.10 | kJ/mol | 374.00 | NIST |
| ΔvapH | 63.20 | kJ/mol | 424.00 | NIST |
| ΔvapH | 55.70 | kJ/mol | 424.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [197.60; 476.95] | 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 | -1.72890e+01 | |||
| Coefficient B | 9.21040e-01 | |||
| Coefficient C | -5.14400e-04 | |||
| Coefficient D | 8.76000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 197.60 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 248.05 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 293.00 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 332.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 367.52 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 397.63 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 423.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 444.97 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 462.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 476.95 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0051094; 0.0001884] | Pa×s | [267.48; 522.89] |
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 | -1.20329e+01 | |||
| Coefficient B | 1.80716e+03 | |||
| 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. | 267.48 | |||
| Temperature range, max. | 522.89 | |||
| η | 0.0051094 | Pa×s | 267.48 | Calculated Property |
| η | 0.0026725 | Pa×s | 295.86 | Calculated Property |
| η | 0.0015658 | Pa×s | 324.24 | Calculated Property |
| η | 0.0009998 | Pa×s | 352.62 | Calculated Property |
| η | 0.0006826 | Pa×s | 381.00 | Calculated Property |
| η | 0.0004913 | Pa×s | 409.37 | Calculated Property |
| η | 0.0003690 | Pa×s | 437.75 | Calculated Property |
| η | 0.0002870 | Pa×s | 466.13 | Calculated Property |
| η | 0.0002298 | Pa×s | 494.51 | Calculated Property |
| η | 0.0001884 | Pa×s | 522.89 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 100.88] | kPa | [337.00; 510.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.66738e+01 | |||
| Coefficient B | -5.87351e+03 | |||
| Coefficient C | -2.29730e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 337.00 | |||
| Temperature range, max. | 510.00 | |||
| Pvap | 0.13 | kPa | 337.00 | Calculated Property |
| Pvap | 0.39 | kPa | 356.22 | Calculated Property |
| Pvap | 1.01 | kPa | 375.44 | Calculated Property |
| Pvap | 2.39 | kPa | 394.67 | Calculated Property |
| Pvap | 5.20 | kPa | 413.89 | Calculated Property |
| Pvap | 10.52 | kPa | 433.11 | Calculated Property |
| Pvap | 19.97 | kPa | 452.33 | Calculated Property |
| Pvap | 35.89 | kPa | 471.56 | Calculated Property |
| Pvap | 61.46 | kPa | 490.78 | Calculated Property |
| Pvap | 100.88 | kPa | 510.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 2-methylpropyl ester.
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