Chemical Properties of 2-Phenylethyl tiglate (CAS 55719-85-2)

InChI

InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+

InChI Key

KVMWYGAYARXPOL-QDEBKDIKSA-N

Formula

C13H16O2

SMILES

CC=C(C)C(=O)OCCc1ccccc1

Molecular Weight¹

204.26

CAS

55719-85-2

Other Names

• Phenylethyl tiglate
• 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (E)-
• trans-2-Butenoic acid, 2-methyl-, phenethyl ester
• Phenethyl tiglate
• Phenylethyl «alpha»-methylbutenoate, (E)-
• «beta»-Phenylethyl tiglate
• 2-Phenylethyl (2E)-2-methyl-2-butenoate
• trans-2-Methyl-2-butenoic acid, phenethyl ester
• 2-Phenylethyl (E)-2-methyl-2-butenoate
• Phenylethyl (E)-2-methyl-2-butenoate
• 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (2E)-
• 2-Phenylethanol tiglate
• phenethyl 2-methylcrotonate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfG°	8.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-212.49	kJ/mol	Joback Calculated Property
ΔfusH°	25.15	kJ/mol	Joback Calculated Property
ΔvapH°	56.00	kJ/mol	Joback Calculated Property
log10WS	-3.08		Crippen Calculated Property
logPoct/wat	2.738		Crippen Calculated Property
McVol	173.410	ml/mol	McGowan Calculated Property
Pc	2421.88	kPa	Joback Calculated Property
Inp	[1554.00; 1600.00]
Inp	1600.00		NIST
Inp	1598.00		NIST
Inp	1555.00		NIST
Inp	1555.00		NIST
Inp	1555.00		NIST
Inp	1555.00		NIST
Inp	1555.00		NIST
Inp	1555.00		NIST
Inp	1555.00		NIST
Inp	1584.00		NIST
Inp	1590.00		NIST
Inp	1584.00		NIST
Inp	1589.00		NIST
Inp	1554.00		NIST
Inp	1587.00		NIST
Inp	1589.00		NIST
Inp	1591.00		NIST
Inp	1588.00		NIST
Inp	1558.00		NIST
Inp	1585.00		NIST
Inp	1589.00		NIST
Inp	1562.00		NIST
Inp	1585.00		NIST
Inp	1589.00		NIST
I	[2188.00; 2227.00]
I	2226.00		NIST
I	2208.00		NIST
I	2227.00		NIST
I	2190.00		NIST
I	2188.00		NIST
I	2210.00		NIST
I	2227.00		NIST
I	2214.00		NIST
I	2214.00		NIST
I	2190.00		NIST
Tboil	603.85	K	Joback Calculated Property
Tc	818.90	K	Joback Calculated Property
Tfus	315.81	K	Joback Calculated Property
Vc	0.660	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[422.85; 502.43]	J/mol×K	[603.85; 818.90]
Cp,gas	422.85	J/mol×K	603.85	Joback Calculated Property
Cp,gas	438.37	J/mol×K	639.69	Joback Calculated Property
Cp,gas	452.94	J/mol×K	675.53	Joback Calculated Property
Cp,gas	466.59	J/mol×K	711.37	Joback Calculated Property
Cp,gas	479.36	J/mol×K	747.21	Joback Calculated Property
Cp,gas	491.29	J/mol×K	783.06	Joback Calculated Property
Cp,gas	502.43	J/mol×K	818.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Phenylethyl tiglate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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