- InChI
- InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
- InChI Key
- FEXQDZTYJVXMOS-UHFFFAOYSA-N
- Formula
- C10H12O2
- SMILES
- CC(C)OC(=O)c1ccccc1
- Molecular Weight1
- 164.20
- CAS
- 939-48-0
- Other Names
-
- Benzoic acid, isopropyl ester
- Isopropyl benzoate
- Isopropylester kyseliny benzoove
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.4861 | Relay (1.0) Calculated Property | |
| ΔfG° | -167.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -332.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.19 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.75 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.252 | Crippen Calculated Property | |
| McVol | 135.440 | ml/mol | McGowan Calculated Property |
| Pc | 2973.04 | kPa | Joback Calculated Property |
| Inp | [1172.00; 1223.00] |
|
|
| Inp | 1223.00 | NIST | |
| Inp | 1172.00 | NIST | |
| Inp | 1185.00 | NIST | |
| Inp | 1192.00 | NIST | |
| Inp | 1194.00 | NIST | |
| Inp | 1205.00 | NIST | |
| Inp | 1217.00 | NIST | |
| Inp | 1207.20 | NIST | |
| Inp | 1212.70 | NIST | |
| Inp | 1223.00 | NIST | |
| Inp | 1216.70 | NIST | |
| Inp | 1219.70 | NIST | |
| Inp | 1191.00 | NIST | |
| Inp | 1183.00 | NIST | |
| Inp | 1186.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1177.00 | NIST | |
| Inp | 1193.00 | NIST | |
| Inp | 1223.00 | NIST | |
| Inp | 1189.00 | NIST | |
| Inp | 1217.00 | NIST | |
| Inp | 1219.70 | NIST | |
| Inp | 1223.00 | NIST | |
| Inp | 1205.00 | NIST | |
| I | [1639.00; 1704.00] |
|
|
| I | 1684.00 | NIST | |
| I | 1676.00 | NIST | |
| I | 1683.00 | NIST | |
| I | 1704.00 | NIST | |
| I | 1690.00 | NIST | |
| I | 1649.00 | NIST | |
| I | 1685.00 | NIST | |
| I | 1660.00 | NIST | |
| I | 1669.00 | NIST | |
| I | 1657.00 | NIST | |
| I | 1639.00 | NIST | |
| I | 1684.00 | NIST | |
| Tboil | [491.00; 491.65] | K |
|
| Tboil | 491.20 | K | NIST |
| Tboil | 491.00 | K | NIST |
| Tboil | 491.50 ± 0.50 | K | NIST |
| Tboil | 491.65 ± 1.00 | K | NIST |
| Tc | 685.40 | K | Relay (1.0) Calculated Property |
| Tfus | 243.55 | K | Relay (1.0) Calculated Property |
| Vc | 0.508 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [176.39; 425.36] | 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 | -1.63800e+01 | |||
| Coefficient B | 8.26040e-01 | |||
| Coefficient C | -4.60000e-04 | |||
| Coefficient D | 7.57000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 176.39 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.63 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 261.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 297.50 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 328.61 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 355.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 378.34 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 397.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 413.05 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 425.36 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0053537; 0.0001931] | Pa×s | [256.21; 509.28] |
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 | -1.19159e+01 | |||
| Coefficient B | 1.71300e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 256.21 | |||
| Temperature range, max. | 509.28 | |||
| η | 0.0053537 | Pa×s | 256.21 | Calculated Property |
| η | 0.0027637 | Pa×s | 284.33 | Calculated Property |
| η | 0.0016070 | Pa×s | 312.45 | Calculated Property |
| η | 0.0010219 | Pa×s | 340.57 | Calculated Property |
| η | 0.0006963 | Pa×s | 368.69 | Calculated Property |
| η | 0.0005010 | Pa×s | 396.81 | Calculated Property |
| η | 0.0003765 | Pa×s | 424.93 | Calculated Property |
| η | 0.0002932 | Pa×s | 453.04 | Calculated Property |
| η | 0.0002350 | Pa×s | 481.16 | Calculated Property |
| η | 0.0001931 | Pa×s | 509.28 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 1-methylethyl ester.
Sources
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