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_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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-264.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.73	kJ/mol	Joback Calculated Property
ΔvapH°	76.64	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
log10WS	-3.34		Relay (1.0) Calculated Property
logPoct/wat	2.738		Crippen Calculated Property
McVol	173.410	ml/mol	McGowan Calculated Property
Pc	2327.03	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	551.48	K	Relay (1.0) Calculated Property
Tfus	252.52	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[417.91; 498.95]	J/mol×K	[585.98; 798.80]
Cp,gas	417.91	J/mol×K	585.98	Joback Calculated Property
Cp,gas	433.83	J/mol×K	621.45	Joback Calculated Property
Cp,gas	448.72	J/mol×K	656.92	Joback Calculated Property
Cp,gas	462.64	J/mol×K	692.39	Joback Calculated Property
Cp,gas	475.62	J/mol×K	727.86	Joback Calculated Property
Cp,gas	487.71	J/mol×K	763.33	Joback Calculated Property
Cp,gas	498.95	J/mol×K	798.80	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Phenylethyl 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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