Chemical Properties of trans-«beta»-Terpinyl butanoate (CAS 2153-28-8)

InChI

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

InChI Key

LWKWNIYBQLKBMQ-UHFFFAOYSA-N

Formula

C14H24O2

SMILES

CCCC(=O)OC(C)(C)C1CC=C(C)CC1

Molecular Weight¹

224.34

CAS

2153-28-8

Other Names

• Butanoic acid, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester
• 4-Terpinenyl ester of n-butanoic acid
• Butyric acid, p-menth-1-en-8-yl ester
• «alpha»-Terpinyl butyrate
• «alpha»-Terpinyl ester of n-butanoic acid
• Terpinyl n-butyrate
• Terpinyl butyrate
• 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butyrate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• IE : Ionization energy (eV).
• 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 : 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	0.4957		Relay (1.0) Calculated Property
ΔfG°	-119.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-499.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.06	kJ/mol	Joback Calculated Property
ΔvapH°	67.73	kJ/mol	Relay (1.0) Calculated Property
IE	8.46	eV	Relay (1.0) Calculated Property
log10WS	-3.53		Relay (1.0) Calculated Property
logPoct/wat	3.855		Crippen Calculated Property
McVol	200.400	ml/mol	McGowan Calculated Property
Pc	1938.95	kPa	Joback Calculated Property
Inp	[1514.00; 1514.00]
Inp	1514.00		NIST
Inp	1514.00		NIST
I	1828.00		NIST
Tboil	527.77	K	Relay (1.0) Calculated Property
Tc	727.75	K	Relay (1.0) Calculated Property
Tfus	231.71	K	Relay (1.0) Calculated Property
Vc	0.704	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[541.55; 642.97]	J/mol×K	[616.47; 824.04]
Cp,gas	541.55	J/mol×K	616.47	Joback Calculated Property
Cp,gas	561.22	J/mol×K	651.06	Joback Calculated Property
Cp,gas	579.73	J/mol×K	685.66	Joback Calculated Property
Cp,gas	597.13	J/mol×K	720.25	Joback Calculated Property
Cp,gas	613.44	J/mol×K	754.85	Joback Calculated Property
Cp,gas	628.71	J/mol×K	789.44	Joback Calculated Property
Cp,gas	642.97	J/mol×K	824.04	Joback Calculated Property
η	[0.0001460; 0.0025704]	Pa×s	[342.78; 616.47]
η	0.0025704	Pa×s	342.78	Joback Calculated Property
η	0.0012035	Pa×s	388.39	Joback Calculated Property
η	0.0006610	Pa×s	434.01	Joback Calculated Property
η	0.0004068	Pa×s	479.62	Joback Calculated Property
η	0.0002724	Pa×s	525.24	Joback Calculated Property
η	0.0001945	Pa×s	570.86	Joback Calculated Property
η	0.0001460	Pa×s	616.47	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-«beta»-Terpinyl butanoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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