Chemical Properties of Propanoic acid, 2-phenoxy- (CAS 940-31-8)

InChI

InChI=1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)

InChI Key

SXERGJJQSKIUIC-UHFFFAOYSA-N

Formula

C9H10O3

SMILES

CC(Oc1ccccc1)C(=O)O

Molecular Weight¹

166.17

CAS

940-31-8

Other Names

• 2-Phenoxypropionic acid
• 2-phenoxypropanoic acid
• Acide phenoxy-2-propionique
• DL-2-phenoxypropionic acid
• Propanoic acid, 2-phenoxy-, (.+/-.)-
• Propionic acid, 2-phenoxy-
• «alpha»-Methylphenoxyacetic acid
• «alpha»-Phenoxypropionic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-470.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.92	kJ/mol	Joback Calculated Property
ΔvapH°	76.35	kJ/mol	Relay (1.0) Calculated Property
IE	8.71	eV	Relay (1.0) Calculated Property
log10WS	-1.22		Relay (1.0) Calculated Property
logPoct/wat	1.538		Crippen Calculated Property
McVol	127.220	ml/mol	McGowan Calculated Property
Inp	[1372.00; 1372.00]
Inp	1372.00		NIST
Inp	1372.00		NIST
Tboil	[538.20; 538.70]	K
Tboil	538.20	K	NIST
Tboil	538.70	K	NIST
Tfus	390.90	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[33.05; 33.05]	kJ/mol	[388.00; 388.00]
ΔfusH	33.05	kJ/mol	388.00	NIST
ΔfusH	33.05	kJ/mol	388.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[167.86; 394.94]	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			-1.07800e+01
Coefficient B			7.73420e-01
Coefficient C			-4.61800e-04
Coefficient D			9.41000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	167.86	J/mol×K	273.00	Calculated Property
Cp,gas	209.21	J/mol×K	353.78	Calculated Property
Cp,gas	245.83	J/mol×K	434.56	Calculated Property
Cp,gas	278.03	J/mol×K	515.33	Calculated Property
Cp,gas	306.10	J/mol×K	596.11	Calculated Property
Cp,gas	330.34	J/mol×K	676.89	Calculated Property
Cp,gas	351.04	J/mol×K	757.67	Calculated Property
Cp,gas	368.51	J/mol×K	838.44	Calculated Property
Cp,gas	383.05	J/mol×K	919.22	Calculated Property
Cp,gas	394.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011602; 0.0002005]	Pa×s	[390.90; 577.95]	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			-1.21830e+01
Coefficient B			2.12015e+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.			390.90
Temperature range, max.			577.95
η	0.0011602	Pa×s	390.90	Calculated Property
η	0.0008823	Pa×s	411.68	Calculated Property
η	0.0006888	Pa×s	432.47	Calculated Property
η	0.0005502	Pa×s	453.25	Calculated Property
η	0.0004481	Pa×s	474.04	Calculated Property
η	0.0003714	Pa×s	494.82	Calculated Property
η	0.0003125	Pa×s	515.60	Calculated Property
η	0.0002665	Pa×s	536.39	Calculated Property
η	0.0002299	Pa×s	557.17	Calculated Property
η	0.0002005	Pa×s	577.95	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-phenoxy-.

Mixtures

• Carbon dioxide + Propanoic acid, 2-phenoxy-

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)
• 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
• Solubility and Micronization of DL-2-Phenoxypropionic Acid in Supercritical CO2
• Joback Method
• McGowan Method
• NIST Webbook

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