Chemical Properties of 3-Phenylpropionic acid, 2,3-dimethylphenyl ester

InChI

InChI=1S/C17H18O2/c1-13-7-6-10-16(14(13)2)19-17(18)12-11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3

InChI Key

URRUQWQULBEXIF-UHFFFAOYSA-N

Formula

C17H18O2

SMILES

Cc1cccc(OC(=O)CCc2ccccc2)c1C

Molecular Weight¹

254.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.46	kJ/mol	Joback Calculated Property
IE	8.06	eV	Relay (1.0) Calculated Property
log10WS	-4.39		Relay (1.0) Calculated Property
logPoct/wat	3.842		Crippen Calculated Property
McVol	210.310	ml/mol	McGowan Calculated Property
Pc	2041.91	kPa	Joback Calculated Property
Inp	[2131.00; 2131.00]
Inp	2131.00		NIST
Inp	2131.00		NIST
Tboil	614.12	K	Relay (1.0) Calculated Property
Tfus	312.66	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[273.04; 661.35]	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			-2.63680e+01
Coefficient B			1.28724e+00
Coefficient C			-7.34720e-04
Coefficient D			1.35200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	273.04	J/mol×K	273.00	Calculated Property
Cp,gas	343.06	J/mol×K	353.78	Calculated Property
Cp,gas	405.36	J/mol×K	434.56	Calculated Property
Cp,gas	460.37	J/mol×K	515.33	Calculated Property
Cp,gas	508.53	J/mol×K	596.11	Calculated Property
Cp,gas	550.25	J/mol×K	676.89	Calculated Property
Cp,gas	585.96	J/mol×K	757.67	Calculated Property
Cp,gas	616.10	J/mol×K	838.44	Calculated Property
Cp,gas	641.09	J/mol×K	919.22	Calculated Property
Cp,gas	661.35	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011223; 0.0001252]	Pa×s	[401.56; 657.08]	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			-1.24334e+01
Coefficient B			2.26520e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			401.56
Temperature range, max.			657.08
η	0.0011223	Pa×s	401.56	Calculated Property
η	0.0007733	Pa×s	429.95	Calculated Property
η	0.0005580	Pa×s	458.34	Calculated Property
η	0.0004182	Pa×s	486.73	Calculated Property
η	0.0003236	Pa×s	515.12	Calculated Property
η	0.0002572	Pa×s	543.51	Calculated Property
η	0.0002091	Pa×s	571.90	Calculated Property
η	0.0001734	Pa×s	600.30	Calculated Property
η	0.0001462	Pa×s	628.69	Calculated Property
η	0.0001252	Pa×s	657.08	Calculated Property

Similar Compounds

Find more compounds similar to 3-Phenylpropionic acid, 2,3-dimethylphenyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.