Chemical Properties of Citronellyl isobutyrate (CAS 97-89-2)

InChI

InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3

InChI Key

ZGPPERKMXSGYRK-UHFFFAOYSA-N

Formula

C14H26O2

SMILES

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

Molecular Weight¹

226.35

CAS

97-89-2

Other Names

• 3,7-dimethyloct-6-enyl isobutyrate
• Citronellyl isobutanoate
• Isobutyric acid, 3,7-dimethyl-6-octenyl ester
• Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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
ΔfG°	-100.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-480.22	kJ/mol	Joback Calculated Property
ΔfusH°	26.65	kJ/mol	Joback Calculated Property
ΔvapH°	55.18	kJ/mol	Joback Calculated Property
log10WS	-3.92		Crippen Calculated Property
logPoct/wat	3.958		Crippen Calculated Property
McVol	211.260	ml/mol	McGowan Calculated Property
Pc	1675.53	kPa	Joback Calculated Property
Inp	[1462.00; 1488.00]
Inp	1485.30		NIST
Inp	1488.00		NIST
Inp	1482.00		NIST
Inp	1483.00		NIST
Inp	1462.00		NIST
Inp	1468.00		NIST
Inp	1466.00		NIST
Inp	1470.00		NIST
Inp	1487.00		NIST
Inp	1469.00		NIST
Inp	1469.00		NIST
I	[1705.00; 1739.00]
I	1739.00		NIST
I	1724.00		NIST
I	1705.00		NIST
I	1705.00		NIST
I	1724.00		NIST
Tboil	599.17	K	Joback Calculated Property
Tc	781.65	K	Joback Calculated Property
Tfus	270.66	K	Joback Calculated Property
Vc	0.812	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[547.91; 640.62]	J/mol×K	[599.17; 781.65]
Cp,gas	547.91	J/mol×K	599.17	Joback Calculated Property
Cp,gas	565.30	J/mol×K	629.58	Joback Calculated Property
Cp,gas	581.89	J/mol×K	660.00	Joback Calculated Property
Cp,gas	597.69	J/mol×K	690.41	Joback Calculated Property
Cp,gas	612.72	J/mol×K	720.83	Joback Calculated Property
Cp,gas	627.03	J/mol×K	751.24	Joback Calculated Property
Cp,gas	640.62	J/mol×K	781.65	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[390.40; 593.93]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.28805e+01
Coefficient B			-3.86144e+03
Coefficient C			-8.37640e+01
Temperature range, min.			390.40
Temperature range, max.			593.93
Pvap	1.33	kPa	390.40	Calculated Property
Pvap	3.17	kPa	413.01	Calculated Property
Pvap	6.73	kPa	435.63	Calculated Property
Pvap	13.05	kPa	458.24	Calculated Property
Pvap	23.48	kPa	480.86	Calculated Property
Pvap	39.65	kPa	503.47	Calculated Property
Pvap	63.47	kPa	526.09	Calculated Property
Pvap	97.05	kPa	548.70	Calculated Property
Pvap	142.66	kPa	571.32	Calculated Property
Pvap	202.66	kPa	593.93	Calculated Property

Similar Compounds

Find more compounds similar to Citronellyl isobutyrate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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