Chemical Properties of Geranic acid, 2-Phenylethyl ester

InChI

InChI=1S/C18H24O2/c1-15(2)8-7-9-16(3)14-18(19)20-13-12-17-10-5-4-6-11-17/h4-6,8,10-11,14H,7,9,12-13H2,1-3H3/b16-14+

InChI Key

INEYYHSYQXYHAG-JQIJEIRASA-N

Formula

C18H24O2

SMILES

CC(C)=CCCC(C)=CC(=O)OCCc1ccccc1

Molecular Weight¹

272.38

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	38.57	kJ/mol	Joback Calculated Property
ΔvapH°	92.25	kJ/mol	Relay (1.0) Calculated Property
IE	8.41	eV	Relay (1.0) Calculated Property
logPoct/wat	4.465		Crippen Calculated Property
McVol	239.560	ml/mol	McGowan Calculated Property
Inp	[2080.80; 2080.80]
Inp	2080.80		NIST
Inp	2080.80		NIST
Tboil	609.78	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[318.71; 775.84]	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			-4.97160e+01
Coefficient B			1.61996e+00
Coefficient C			-1.06420e-03
Coefficient D			2.69800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	318.71	J/mol×K	273.00	Calculated Property
Cp,gas	402.14	J/mol×K	353.78	Calculated Property
Cp,gas	475.42	J/mol×K	434.56	Calculated Property
Cp,gas	539.41	J/mol×K	515.33	Calculated Property
Cp,gas	594.95	J/mol×K	596.11	Calculated Property
Cp,gas	642.90	J/mol×K	676.89	Calculated Property
Cp,gas	684.11	J/mol×K	757.67	Calculated Property
Cp,gas	719.43	J/mol×K	838.44	Calculated Property
Cp,gas	749.73	J/mol×K	919.22	Calculated Property
Cp,gas	775.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Geranic acid, 2-Phenylethyl 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

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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