Chemical Properties of Citronellyl valerate (CAS 7540-53-6)

InChI

InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3

InChI Key

PFOJEJPZUVQHEH-UHFFFAOYSA-N

Formula

C15H28O2

SMILES

CCCCC(=O)OCCC(C)CCC=C(C)C

Molecular Weight¹

240.38

CAS

7540-53-6

Other Names

• 3,7-dimethyloct-6-enyl valerate
• Citronellyl pentanoate

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-600.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.34	kJ/mol	Joback Calculated Property
ΔvapH°	72.75	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.43		Relay (1.0) Calculated Property
logPoct/wat	4.492		Crippen Calculated Property
McVol	225.350	ml/mol	McGowan Calculated Property
Pc	1493.04	kPa	Joback Calculated Property
Inp	[1599.00; 1627.00]
Inp	1627.00		NIST
Inp	1600.00		NIST
Inp	1600.00		NIST
Inp	1625.80		NIST
Inp	1616.00		NIST
Inp	1608.00		NIST
Inp	1599.00		NIST
Inp	1606.00		NIST
Inp	1625.00		NIST
Inp	1608.00		NIST
Ip	[1880.00; 1883.00]
Ip	1883.00		NIST
Ip	1880.00		NIST
Ip	1880.00		NIST
Ip	1883.00		NIST
Tboil	544.73	K	Relay (1.0) Calculated Property
Tc	715.54	K	Relay (1.0) Calculated Property
Tfus	210.88	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[325.86; 770.99]	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			-8.93000e-01
Coefficient B			1.39988e+00
Coefficient C			-7.86900e-04
Coefficient D			1.58900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	325.86	J/mol×K	273.00	Calculated Property
Cp,gas	402.90	J/mol×K	353.78	Calculated Property
Cp,gas	471.88	J/mol×K	434.56	Calculated Property
Cp,gas	533.28	J/mol×K	515.33	Calculated Property
Cp,gas	587.63	J/mol×K	596.11	Calculated Property
Cp,gas	635.41	J/mol×K	676.89	Calculated Property
Cp,gas	677.14	J/mol×K	757.67	Calculated Property
Cp,gas	713.30	J/mol×K	838.44	Calculated Property
Cp,gas	744.42	J/mol×K	919.22	Calculated Property
Cp,gas	770.99	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Citronellyl valerate.

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