Chemical Properties of Benzenepropanoic acid, 3,7-dimethylocta-2,6-dienyl ester (CAS 74339-36-9)

InChI

InChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-11,14H,7,9,12-13,15H2,1-3H3/b17-14+

InChI Key

RNXGADQWNZYSFZ-SAPNQHFASA-N

Formula

C19H26O2

SMILES

CC(C)=CCCC(C)=CCOC(=O)CCc1ccccc1

Molecular Weight¹

286.41

CAS

74339-36-9

Other Names

• geranyl 3-phenylpropanoate

• 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).
• 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.
• I_p : 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°	41.16	kJ/mol	Joback Calculated Property
ΔvapH°	93.28	kJ/mol	Relay (1.0) Calculated Property
IE	8.23	eV	Relay (1.0) Calculated Property
log10WS	-5.24		Relay (1.0) Calculated Property
logPoct/wat	4.855		Crippen Calculated Property
McVol	253.650	ml/mol	McGowan Calculated Property
Pc	1488.44	kPa	Joback Calculated Property
Inp	[2125.00; 2125.00]
Inp	2125.00		NIST
Inp	2125.00		NIST
Ip	[2740.00; 2765.00]
Ip	2740.00		NIST
Ip	2765.00		NIST
Tboil	615.18	K	Relay (1.0) Calculated Property
Tfus	256.20	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation 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	[339.92; 827.44]	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			-5.06250e+01
Coefficient B			1.71496e+00
Coefficient C			-1.11860e-03
Coefficient D			2.81700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	339.92	J/mol×K	273.00	Calculated Property
Cp,gas	428.56	J/mol×K	353.78	Calculated Property
Cp,gas	506.50	J/mol×K	434.56	Calculated Property
Cp,gas	574.64	J/mol×K	515.33	Calculated Property
Cp,gas	633.86	J/mol×K	596.11	Calculated Property
Cp,gas	685.06	J/mol×K	676.89	Calculated Property
Cp,gas	729.12	J/mol×K	757.67	Calculated Property
Cp,gas	766.95	J/mol×K	838.44	Calculated Property
Cp,gas	799.42	J/mol×K	919.22	Calculated Property
Cp,gas	827.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzenepropanoic acid, 3,7-dimethylocta-2,6-dienyl ester.

Sources

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

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