Chemical Properties of Citronellyl benzoate (CAS 10482-77-6)

InChI

InChI=1S/C17H24O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-11,15H,7,9,12-13H2,1-3H3

InChI Key

UDPCCAUIDDVTEL-UHFFFAOYSA-N

Formula

C17H24O2

SMILES

CC(C)=CCCC(C)CCOC(=O)c1ccccc1

Molecular Weight¹

260.37

CAS

10482-77-6

Other Names

• 3,7-Dimethyloct-6-en-1-yl benzoate

• ω : Acentric Factor.
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6676		Relay (1.0) Calculated Property
ΔfusH°	33.56	kJ/mol	Joback Calculated Property
ΔvapH°	86.21	kJ/mol	Relay (1.0) Calculated Property
IE	8.56	eV	Relay (1.0) Calculated Property
log10WS	-5.11		Relay (1.0) Calculated Property
logPoct/wat	4.616		Crippen Calculated Property
McVol	229.770	ml/mol	McGowan Calculated Property
Pc	1667.33	kPa	Joback Calculated Property
Inp	[1929.70; 1929.70]
Inp	1929.70		NIST
Inp	1929.70		NIST
Ip	[2512.00; 2512.00]
Ip	2512.00		NIST
Ip	2512.00		NIST
Tboil	596.57	K	Relay (1.0) Calculated Property
Tc	786.89	K	Relay (1.0) Calculated Property
Tfus	248.16	K	Relay (1.0) Calculated Property
Vc	0.815	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[311.03; 755.64]	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			-3.66160e+01
Coefficient B			1.51096e+00
Coefficient C			-9.26900e-04
Coefficient D			2.08200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	311.03	J/mol×K	273.00	Calculated Property
Cp,gas	391.14	J/mol×K	353.78	Calculated Property
Cp,gas	462.03	J/mol×K	434.56	Calculated Property
Cp,gas	524.37	J/mol×K	515.33	Calculated Property
Cp,gas	578.81	J/mol×K	596.11	Calculated Property
Cp,gas	626.02	J/mol×K	676.89	Calculated Property
Cp,gas	666.65	J/mol×K	757.67	Calculated Property
Cp,gas	701.36	J/mol×K	838.44	Calculated Property
Cp,gas	730.80	J/mol×K	919.22	Calculated Property
Cp,gas	755.64	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Citronellyl benzoate.

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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