Chemical Properties of Cyclopropanecarboxylic acid, trans-2-phenyl-, 3-methylphenyl ester

InChI

InChI=1S/C17H16O2/c1-12-6-5-9-14(10-12)19-17(18)16-11-15(16)13-7-3-2-4-8-13/h2-10,15-16H,11H2,1H3

InChI Key

LSHKQCOXYXCMSB-UHFFFAOYSA-N

Formula

C17H16O2

SMILES

Cc1cccc(OC(=O)C2CC2c2ccccc2)c1

Molecular Weight¹

252.31

• 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).
• 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°	31.05	kJ/mol	Joback Calculated Property
IE	8.22	eV	Relay (1.0) Calculated Property
log10WS	-4.39		Relay (1.0) Calculated Property
logPoct/wat	3.704		Crippen Calculated Property
McVol	199.450	ml/mol	McGowan Calculated Property
Inp	[2145.00; 2145.00]
Inp	2145.00		NIST
Inp	2145.00		NIST
Tboil	608.74	K	Relay (1.0) Calculated Property
Tfus	313.97	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[249.31; 650.79]	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			-8.49700e+01
Coefficient B			1.47112e+00
Coefficient C			-9.66560e-04
Coefficient D			2.31200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.31	J/mol×K	273.00	Calculated Property
Cp,gas	324.74	J/mol×K	353.78	Calculated Property
Cp,gas	390.76	J/mol×K	434.56	Calculated Property
Cp,gas	448.10	J/mol×K	515.33	Calculated Property
Cp,gas	497.49	J/mol×K	596.11	Calculated Property
Cp,gas	539.66	J/mol×K	676.89	Calculated Property
Cp,gas	575.35	J/mol×K	757.67	Calculated Property
Cp,gas	605.27	J/mol×K	838.44	Calculated Property
Cp,gas	630.18	J/mol×K	919.22	Calculated Property
Cp,gas	650.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016978; 0.0003710]	Pa×s	[402.74; 665.07]	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			-1.02343e+01
Coefficient B			1.55293e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			402.74
Temperature range, max.			665.07
η	0.0016978	Pa×s	402.74	Calculated Property
η	0.0013088	Pa×s	431.89	Calculated Property
η	0.0010427	Pa×s	461.03	Calculated Property
η	0.0008534	Pa×s	490.18	Calculated Property
η	0.0007144	Pa×s	519.33	Calculated Property
η	0.0006094	Pa×s	548.48	Calculated Property
η	0.0005283	Pa×s	577.62	Calculated Property
η	0.0004643	Pa×s	606.77	Calculated Property
η	0.0004129	Pa×s	635.92	Calculated Property
η	0.0003710	Pa×s	665.07	Calculated Property

Similar Compounds

Find more compounds similar to Cyclopropanecarboxylic acid, trans-2-phenyl-, 3-methylphenyl ester.

Sources

• 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
• Joback Method
• McGowan Method
• NIST Webbook

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