Chemical Properties of BENZYL TIGLATE

InChI

InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+

InChI Key

QRGSTISKDZCDHV-XCVCLJGOSA-N

Formula

C12H14O2

SMILES

C/C=C(\C)C(=O)OCc1ccccc1

Molecular Weight¹

190.24

Other Names

• 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-
• trans-2-Butenoic acid, 2-methyl-, phenylmethyl ester
• benzyl 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).
• 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	-230.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.56	kJ/mol	Joback Calculated Property
ΔvapH°	67.27	kJ/mol	Relay (1.0) Calculated Property
IE	8.82	eV	Relay (1.0) Calculated Property
log10WS	-3.34		Relay (1.0) Calculated Property
logPoct/wat	2.696		Crippen Calculated Property
McVol	159.320	ml/mol	McGowan Calculated Property
Inp	[1463.00; 1503.00]
Inp	1498.00		NIST
Inp	1494.00		NIST
Inp	1496.00		NIST
Inp	1498.00		NIST
Inp	1498.00		NIST
Inp	1497.00		NIST
Inp	1498.00		NIST
Inp	1499.00		NIST
Inp	1503.00		NIST
Inp	1503.00		NIST
Inp	1463.00		NIST
Inp	1465.00		NIST
Inp	1466.00		NIST
Inp	1498.00		NIST
Inp	1498.00		NIST
Inp	1474.00		NIST
Inp	1499.00		NIST
Inp	1466.00		NIST
I	[2075.00; 2147.00]
I	Outlier 2147.00		NIST
I	2115.00		NIST
I	2110.00		NIST
I	2114.00		NIST
I	2104.00		NIST
I	2106.00		NIST
I	2103.00		NIST
I	2075.00		NIST
I	2115.00		NIST
Tboil	523.27	K	Relay (1.0) Calculated Property
Tfus	246.80	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[374.15; 450.23]	J/mol×K	[580.97; 799.81]
Cp,gas	374.15	J/mol×K	580.97	Joback Calculated Property
Cp,gas	389.04	J/mol×K	617.44	Joback Calculated Property
Cp,gas	402.99	J/mol×K	653.92	Joback Calculated Property
Cp,gas	416.04	J/mol×K	690.39	Joback Calculated Property
Cp,gas	428.24	J/mol×K	726.86	Joback Calculated Property
Cp,gas	439.62	J/mol×K	763.34	Joback Calculated Property
Cp,gas	450.23	J/mol×K	799.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to BENZYL TIGLATE.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.