Chemical Properties of «beta»-Cyclolavandulyl isobutyrate

InChI

InChI=1S/C14H24O2/c1-10(2)13(15)16-9-12-6-7-14(4,5)8-11(12)3/h10H,6-9H2,1-5H3

InChI Key

MPXQTTNSJUOAST-UHFFFAOYSA-N

Formula

C14H24O2

SMILES

CC1=C(COC(=O)C(C)C)CCC(C)(C)C1

Molecular Weight¹

224.34

• 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).
• 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 : 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	0.4824		Relay (1.0) Calculated Property
ΔfusH°	18.84	kJ/mol	Joback Calculated Property
ΔvapH°	65.99	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.712		Crippen Calculated Property
McVol	200.400	ml/mol	McGowan Calculated Property
Pc	1901.92	kPa	Joback Calculated Property
Inp	[1432.00; 1432.00]
Inp	1432.00		NIST
Inp	1432.00		NIST
I	[1702.00; 1702.00]
I	1702.00		NIST
I	1702.00		NIST
Tboil	513.43	K	Relay (1.0) Calculated Property
Tc	721.66	K	Relay (1.0) Calculated Property
Tfus	259.01	K	Relay (1.0) Calculated Property
Vc	0.725	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Ionization energy, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[529.83; 631.23]	J/mol×K	[606.61; 812.98]
Cp,gas	529.83	J/mol×K	606.61	Joback Calculated Property
Cp,gas	548.93	J/mol×K	641.00	Joback Calculated Property
Cp,gas	567.03	J/mol×K	675.40	Joback Calculated Property
Cp,gas	584.22	J/mol×K	709.79	Joback Calculated Property
Cp,gas	600.60	J/mol×K	744.19	Joback Calculated Property
Cp,gas	616.23	J/mol×K	778.58	Joback Calculated Property
Cp,gas	631.23	J/mol×K	812.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Cyclolavandulyl isobutyrate.

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.
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