- InChI
- InChI=1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
- InChI Key
- GDFUWFOCYZZGQU-UHFFFAOYSA-N
- Formula
- C10H12O3
- SMILES
- CCCOc1ccc(C(=O)O)cc1
- Molecular Weight1
- 180.20
- Other Names
-
- 4-Propoxybenzoic acid
- 4-n-Propoxybenzoic acid
- 4-n-propyloxybenzoic acid
- 4-propyloxybenzoic acid
- Benzoic acid, 4-propoxy-
- Benzoic acid, p-propoxy-
- Para -4- Propoxy Benzoic Acid
- benzoic acid, 4-propyloxy-
- p-Propyloxybenzoic acid
- p-n-Propoxybenzoic acid
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 | 0.7840 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -503.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.19 | kJ/mol | Thermodynamic Study of 4-n-Alkyloxybenzoic Acids |
| ΔvapH° | 93.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.94 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.174 | Crippen Calculated Property | |
| McVol | 141.310 | ml/mol | McGowan Calculated Property |
| Pc | 3121.00 | kPa | Joback Calculated Property |
| Tboil | 574.95 | K | Relay (1.0) Calculated Property |
| Tc | 777.42 | K | Relay (1.0) Calculated Property |
| Tfus | 418.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.520 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [2.51; 16.74] | kJ/mol | [394.20; 426.70] | 
|
| ΔfusH | 7.95 | kJ/mol | 394.20 | NIST |
| ΔfusH | 16.74 | kJ/mol | 419.70 | NIST |
| ΔfusH | 2.51 | kJ/mol | 426.70 | NIST |
| ΔfusS | [5.88; 39.89] | J/mol×K | [394.20; 426.70] |
|
| ΔfusS | 20.17 | J/mol×K | 394.20 | NIST |
| ΔfusS | 39.89 | J/mol×K | 419.70 | NIST |
| ΔfusS | 5.88 | J/mol×K | 426.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [191.94; 442.95] | 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 | 4.29200e+00 | |||
| Coefficient B | 8.03020e-01 | |||
| Coefficient C | -4.45960e-04 | |||
| Coefficient D | 8.16000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 191.94 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 236.18 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 275.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 310.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 341.80 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 368.83 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 392.20 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 412.17 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 429.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 442.95 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0009206; 0.0002065] | Pa×s | [418.15; 592.35] |
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 | -1.20729e+01 | |||
| Coefficient B | 2.12523e+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. | 418.15 | |||
| Temperature range, max. | 592.35 | |||
| η | 0.0009206 | Pa×s | 418.15 | Calculated Property |
| η | 0.0007352 | Pa×s | 437.51 | Calculated Property |
| η | 0.0005985 | Pa×s | 456.86 | Calculated Property |
| η | 0.0004954 | Pa×s | 476.22 | Calculated Property |
| η | 0.0004161 | Pa×s | 495.57 | Calculated Property |
| η | 0.0003542 | Pa×s | 514.93 | Calculated Property |
| η | 0.0003050 | Pa×s | 534.29 | Calculated Property |
| η | 0.0002654 | Pa×s | 553.64 | Calculated Property |
| η | 0.0002331 | Pa×s | 573.00 | Calculated Property |
| η | 0.0002065 | Pa×s | 592.35 | Calculated Property |
Similar Compounds
Find more compounds similar to p-Propoxybenzoic acid.
Sources
- 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).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Thermodynamic Study of 4-n-Alkyloxybenzoic Acids
- Joback Method
- McGowan Method
- NIST Webbook
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