Chemical Properties of Lavandulyl isobutyrate (CAS 51117-20-5)

InChI

InChI=1S/C14H24O2/c1-10(2)7-8-13(11(3)4)9-16-14(15)12(5)6/h7,12-13H,3,8-9H2,1-2,4-6H3

InChI Key

HPBLXFPAJRUZKY-UHFFFAOYSA-N

Formula

C14H24O2

SMILES

C=C(C)C(CC=C(C)C)COC(=O)C(C)C

Molecular Weight¹

224.34

CAS

51117-20-5

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-475.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.06	kJ/mol	Joback Calculated Property
ΔvapH°	68.32	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.734		Crippen Calculated Property
McVol	206.960	ml/mol	McGowan Calculated Property
Pc	1741.91	kPa	Joback Calculated Property
Inp	[1404.00; 1435.00]
Inp	1404.00		NIST
Inp	1410.00		NIST
Inp	1410.00		NIST
Inp	1405.00		NIST
Inp	1423.00		NIST
Inp	Outlier 1435.00		NIST
Inp	1418.00		NIST
Inp	1417.30		NIST
Inp	1404.00		NIST
Inp	1410.00		NIST
Inp	1417.30		NIST
I	[1674.00; 1677.00]
I	1677.00		NIST
I	1674.00		NIST
I	1677.00		NIST
Tboil	517.10	K	Relay (1.0) Calculated Property
Tc	692.03	K	Relay (1.0) Calculated Property
Tfus	224.50	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[526.35; 617.03]	J/mol×K	[595.73; 784.18]
Cp,gas	526.35	J/mol×K	595.73	Joback Calculated Property
Cp,gas	543.47	J/mol×K	627.14	Joback Calculated Property
Cp,gas	559.75	J/mol×K	658.55	Joback Calculated Property
Cp,gas	575.21	J/mol×K	689.96	Joback Calculated Property
Cp,gas	589.90	J/mol×K	721.36	Joback Calculated Property
Cp,gas	603.83	J/mol×K	752.77	Joback Calculated Property
Cp,gas	617.03	J/mol×K	784.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to Lavandulyl 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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