- InChI
- InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
- InChI Key
- XMIIGOLPHOKFCH-UHFFFAOYSA-N
- Formula
- C9H10O2
- SMILES
- O=C(O)CCc1ccccc1
- Molecular Weight1
- 150.18
- Other Names
-
- .beta.-phenylpropionic acid
- 3-phenylpropanoic acid
- 3-phenylpropionic acid
- Benzenepropionic acid
- Benzylacetic acid
- Dihydrocinnamic acid
- NSC 9272
- Phenylpropanoic acid
- Phenylpropionic acid
- hydrocinnamic acid
- propanoic acid, 3-phenyl-
- propionic acid, 3-phenyl-
- «beta»-Phenylpropanoic acid
- «beta»-Phenylpropionic acid
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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.
- 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 | 0.6828 | Relay (1.0) Calculated Property | |
| ΔfG° | -206.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -319.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.25 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 102.40 ± 0.80 | kJ/mol | NIST |
| ΔvapH° | 85.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 ± 0.10 | eV | NIST |
| log10WS | -1.41 | Aq. Solubility Prediction | |
| logPoct/wat | 1.704 | Crippen Calculated Property | |
| McVol | 121.350 | ml/mol | McGowan Calculated Property |
| Pc | 3460.00 | kPa | Critical-Point Measurements for Phenylethanoic to 7-Phenylheptanoic Acids |
| Inp | [230.64; 1369.00] |
|
|
| Inp | 1347.00 | NIST | |
| Inp | 1344.00 | NIST | |
| Inp | 1363.00 | NIST | |
| Inp | 1356.00 | NIST | |
| Inp | 1329.00 | NIST | |
| Inp | 1366.50 | NIST | |
| Inp | 1361.00 | NIST | |
| Inp | 1304.00 | NIST | |
| Inp | 1350.00 | NIST | |
| Inp | 1304.00 | NIST | |
| Inp | 1304.00 | NIST | |
| Inp | 1308.00 | NIST | |
| Inp | 1369.00 | NIST | |
| Inp | 1343.00 | NIST | |
| Inp | Outlier 230.64 | NIST | |
| Inp | 1347.00 | NIST | |
| Inp | Outlier 230.64 | NIST | |
| Ip | [2603.00; 2650.00] |
|
|
| Ip | 2635.00 | NIST | |
| Ip | 2633.00 | NIST | |
| Ip | 2608.00 | NIST | |
| Ip | 2638.00 | NIST | |
| Ip | 2603.00 | NIST | |
| Ip | 2650.00 | NIST | |
| Ip | 2650.00 | NIST | |
| Ip | 2650.00 | NIST | |
| Ip | 2635.00 | NIST | |
| Tboil | 553.00 | K | NIST |
| Tc | 770.28 | K | Relay (1.0) Calculated Property |
| Tfus | [320.00; 333.65] | K |
|
| Tfus | 322.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | Outlier 333.65 | K | Aq. Solubility Prediction |
| Tfus | 321.00 ± 1.50 | K | NIST |
| Tfus | 321.15 ± 1.50 | K | NIST |
| Tfus | 320.00 ± 1.00 | K | NIST |
| Tfus | 321.60 ± 0.10 | K | NIST |
| Vc | 0.438 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [15.56; 17.68] | kJ/mol | [321.20; 321.60] |
|
| ΔfusH | 15.61 | kJ/mol | 321.20 | NIST |
| ΔfusH | 17.68 | kJ/mol | 321.20 | NIST |
| ΔfusH | 17.68 | kJ/mol | 321.20 | NIST |
| ΔfusH | 15.56 | kJ/mol | 321.60 | NIST |
| ΔsubH | 102.00 ± 0.70 | kJ/mol | 310.00 | NIST |
| ΔvapH | 67.00 | kJ/mol | 464.00 | NIST |
| ΔfusS | 48.40 | J/mol×K | 321.60 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [152.77; 375.90] | 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 | -3.45980e+01 | |||
| Coefficient B | 8.30700e-01 | |||
| Coefficient C | -5.69600e-04 | |||
| Coefficient D | 1.49400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.77 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 194.61 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 231.08 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 262.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 289.83 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 313.05 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 332.79 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 349.53 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 363.75 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 375.90 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0034792; 0.0002557] | Pa×s | [321.18; 561.26] |
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 | -1.17642e+01 | |||
| Coefficient B | 1.96024e+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. | 321.18 | |||
| Temperature range, max. | 561.26 | |||
| η | 0.0034792 | Pa×s | 321.18 | Calculated Property |
| η | 0.0021788 | Pa×s | 347.86 | Calculated Property |
| η | 0.0014585 | Pa×s | 374.53 | Calculated Property |
| η | 0.0010299 | Pa×s | 401.21 | Calculated Property |
| η | 0.0007595 | Pa×s | 427.88 | Calculated Property |
| η | 0.0005804 | Pa×s | 454.56 | Calculated Property |
| η | 0.0004570 | Pa×s | 481.23 | Calculated Property |
| η | 0.0003690 | Pa×s | 507.91 | Calculated Property |
| η | 0.0003044 | Pa×s | 534.58 | Calculated Property |
| η | 0.0002557 | Pa×s | 561.26 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 101.57] | kPa | [375.30; 552.90] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.78568e+01 | |||
| Coefficient B | -7.03547e+03 | |||
| Coefficient C | -2.13590e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 375.30 | |||
| Temperature range, max. | 552.90 | |||
| Pvap | 0.13 | kPa | 375.30 | Calculated Property |
| Pvap | 0.38 | kPa | 395.03 | Calculated Property |
| Pvap | 0.97 | kPa | 414.77 | Calculated Property |
| Pvap | 2.29 | kPa | 434.50 | Calculated Property |
| Pvap | 4.97 | kPa | 454.23 | Calculated Property |
| Pvap | 10.10 | kPa | 473.97 | Calculated Property |
| Pvap | 19.33 | kPa | 493.70 | Calculated Property |
| Pvap | 35.13 | kPa | 513.43 | Calculated Property |
| Pvap | 60.97 | kPa | 533.17 | Calculated Property |
| Pvap | 101.57 | kPa | 552.90 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenepropanoic 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
- Critical-Point Measurements for Phenylethanoic to 7-Phenylheptanoic Acids
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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