Chemical Properties of Hexyl tiglate (CAS 16930-96-4)

InChI

InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+

InChI Key

JTCIUOKKVACNCK-BJMVGYQFSA-N

Formula

C11H20O2

SMILES

CC=C(C)C(=O)OCCCCCC

Molecular Weight¹

184.28

CAS

16930-96-4

Other Names

• hexyl 2-methyl-2-butenoate
• hexyl crotonate

• ω : Acentric Factor.
• 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).
• 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	0.5838		Relay (1.0) Calculated Property
ΔfH°gas	-485.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.51	kJ/mol	Joback Calculated Property
ΔvapH°	62.89	kJ/mol	Relay (1.0) Calculated Property
IE	9.11	eV	Relay (1.0) Calculated Property
log10WS	-3.66		Relay (1.0) Calculated Property
logPoct/wat	3.076		Crippen Calculated Property
McVol	168.990	ml/mol	McGowan Calculated Property
Pc	2043.76	kPa	Joback Calculated Property
Inp	[1306.00; 1337.00]
Inp	1330.00		NIST
Inp	1335.00		NIST
Inp	1331.00		NIST
Inp	1331.00		NIST
Inp	1331.00		NIST
Inp	1331.00		NIST
Inp	1337.00		NIST
Inp	1330.00		NIST
Inp	1330.00		NIST
Inp	1333.40		NIST
Inp	1331.00		NIST
Inp	Outlier 1310.00		NIST
Inp	1330.00		NIST
Inp	1329.00		NIST
Inp	1328.00		NIST
Inp	1316.00		NIST
Inp	1329.00		NIST
Inp	Outlier 1306.00		NIST
Inp	1326.00		NIST
Inp	1330.00		NIST
Inp	1330.00		NIST
Inp	1316.00		NIST
Inp	1333.00		NIST
Inp	Outlier 1310.00		NIST
Inp	1329.00		NIST
Inp	1330.00		NIST
Inp	1331.00		NIST
Inp	Outlier 1310.00		NIST
Inp	1316.00		NIST
Inp	1331.00		NIST
Inp	1333.40		NIST
Inp	1330.00		NIST
I	[1602.00; 1631.00]
I	Outlier 1602.00		NIST
I	1622.00		NIST
I	1631.00		NIST
I	1631.00		NIST
I	1621.00		NIST
I	1631.00		NIST
I	1622.00		NIST
Tboil	491.79	K	Relay (1.0) Calculated Property
Tc	683.56	K	Relay (1.0) Calculated Property
Tfus	221.53	K	Relay (1.0) Calculated Property
Vc	0.633	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[390.98; 471.99]	J/mol×K	[513.54; 691.84]
Cp,gas	390.98	J/mol×K	513.54	Joback Calculated Property
Cp,gas	406.12	J/mol×K	543.26	Joback Calculated Property
Cp,gas	420.58	J/mol×K	572.97	Joback Calculated Property
Cp,gas	434.38	J/mol×K	602.69	Joback Calculated Property
Cp,gas	447.53	J/mol×K	632.41	Joback Calculated Property
Cp,gas	460.06	J/mol×K	662.13	Joback Calculated Property
Cp,gas	471.99	J/mol×K	691.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexyl tiglate.

Sources

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

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