Chemical Properties of «alpha»-Terpinyl isovalerate (CAS 1142-85-4)

InChI

InChI=1S/C15H26O2/c1-11(2)10-14(16)17-15(4,5)13-8-6-12(3)7-9-13/h6,11,13H,7-10H2,1-5H3

InChI Key

XRADSECIALQFFY-UHFFFAOYSA-N

Formula

C15H26O2

SMILES

CC1=CCC(C(C)(C)OC(=O)CC(C)C)CC1

Molecular Weight¹

238.37

CAS

1142-85-4

Other Names

• Terpinyl iso-valerate
• «alpha»-Terpinyl isopentanoate
• n-Terpinenyl ester of isopentanoic acid
• Isovaleric acid, p-menth-1-en-8-yl ester
• «alpha»-Terpenyl isovalerate
• Butanoic acid, 3-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester
• 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl 3-methylbutanoate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	20.71	kJ/mol	Joback Calculated Property
logPoct/wat	4.101		Crippen Calculated Property
McVol	214.490	ml/mol	McGowan Calculated Property
Inp	[1498.00; 1501.00]
Inp	1501.00		NIST
Inp	1498.00		NIST
I	[1858.00; 1858.00]
I	1858.00		NIST
I	1858.00		NIST
Tboil	518.01	K	Relay (1.0) Calculated Property
Tfus	240.82	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[588.05; 694.67]	J/mol×K	[621.04; 827.33]
Cp,gas	588.05	J/mol×K	621.04	Joback Calculated Property
Cp,gas	608.86	J/mol×K	655.42	Joback Calculated Property
Cp,gas	628.40	J/mol×K	689.80	Joback Calculated Property
Cp,gas	646.71	J/mol×K	724.19	Joback Calculated Property
Cp,gas	663.83	J/mol×K	758.57	Joback Calculated Property
Cp,gas	679.80	J/mol×K	792.95	Joback Calculated Property
Cp,gas	694.67	J/mol×K	827.33	Joback Calculated Property
η	[0.0001101; 0.0051506]	Pa×s	[309.22; 621.04]
η	0.0051506	Pa×s	309.22	Joback Calculated Property
η	0.0017111	Pa×s	361.19	Joback Calculated Property
η	0.0007501	Pa×s	413.16	Joback Calculated Property
η	0.0003953	Pa×s	465.13	Joback Calculated Property
η	0.0002370	Pa×s	517.10	Joback Calculated Property
η	0.0001560	Pa×s	569.07	Joback Calculated Property
η	0.0001101	Pa×s	621.04	Joback Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Terpinyl isovalerate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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