Chemical Properties of Isopropyl tiglate (CAS 1733-25-1)

InChI

InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5+

InChI Key

VUPBIVVRPJDWNW-FNORWQNLSA-N

Formula

C8H14O2

SMILES

CC=C(C)C(=O)OC(C)C

Molecular Weight¹

142.20

CAS

1733-25-1

Other Names

• 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (E)-
• 2-Butenoic acid, 2-methyl, 1-isopropyl ester (E)-
• Isopropyl 2-methyl-2-butenoate
• Isopropyl «alpha»-methyl crotonate
• Isopropyl (2E)-2-methyl-2-butenoate
• 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (2E)-
• Tiglic acid isopropyl ester
• isopropyl 2-methylcrotonate

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

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-444.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.21	kJ/mol	Joback Calculated Property
ΔvapH°	50.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
log10WS	-2.10		Relay (1.0) Calculated Property
logPoct/wat	1.904		Crippen Calculated Property
McVol	126.720	ml/mol	McGowan Calculated Property
Pc	2724.01	kPa	Joback Calculated Property
Inp	[952.00; 971.00]
Inp	971.00		NIST
Inp	952.00		NIST
Inp	958.00		NIST
Inp	962.00		NIST
Inp	959.00		NIST
Inp	952.00		NIST
I	1238.00		NIST
Tboil	409.38	K	Relay (1.0) Calculated Property
Tc	607.11	K	Relay (1.0) Calculated Property
Tfus	216.91	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[177.36; 409.85]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			5.47000e+00
Coefficient B			7.34880e-01
Coefficient C			-4.06100e-04
Coefficient D			7.56000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	177.36	J/mol×K	273.00	Calculated Property
Cp,gas	217.97	J/mol×K	353.78	Calculated Property
Cp,gas	254.33	J/mol×K	434.56	Calculated Property
Cp,gas	286.68	J/mol×K	515.33	Calculated Property
Cp,gas	315.25	J/mol×K	596.11	Calculated Property
Cp,gas	340.28	J/mol×K	676.89	Calculated Property
Cp,gas	362.02	J/mol×K	757.67	Calculated Property
Cp,gas	380.70	J/mol×K	838.44	Calculated Property
Cp,gas	396.57	J/mol×K	919.22	Calculated Property
Cp,gas	409.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isopropyl tiglate.

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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