Chemical Properties of Benzoic acid, 3-methylbut-2-yl ester

InChI

InChI=1S/C12H16O2/c1-9(2)10(3)14-12(13)11-7-5-4-6-8-11/h4-10H,1-3H3

InChI Key

LTUYGFZKXSBLDW-UHFFFAOYSA-N

Formula

C12H16O2

SMILES

CC(C)C(C)OC(=O)c1ccccc1

Molecular Weight¹

192.26

Other Names

• 1,2-dimethylpropyl benzoate
• Benzoic acid, 3-methylbut-2-yl ester

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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	0.5294		Relay (1.0) Calculated Property
ΔfG°	-152.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-370.49	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.20	kJ/mol	Joback Calculated Property
ΔvapH°	67.64	kJ/mol	Relay (1.0) Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
log10WS	-3.38		Relay (1.0) Calculated Property
logPoct/wat	2.888		Crippen Calculated Property
McVol	163.620	ml/mol	McGowan Calculated Property
Pc	2455.60	kPa	Joback Calculated Property
Inp	[1353.00; 1399.00]
Inp	1375.00		NIST
Inp	1355.00		NIST
Inp	1368.00		NIST
Inp	1361.00		NIST
Inp	1367.00		NIST
Inp	1376.00		NIST
Inp	Outlier 1399.00		NIST
Inp	1365.00		NIST
Inp	1353.00		NIST
Inp	1360.00		NIST
Inp	1361.00		NIST
Inp	1356.00		NIST
Inp	Outlier 1399.00		NIST
Inp	1356.00		NIST
I	[1801.00; 1851.00]
I	1827.00		NIST
I	1824.00		NIST
I	1833.00		NIST
I	1851.00		NIST
I	1801.00		NIST
I	1840.00		NIST
I	1810.00		NIST
I	1825.00		NIST
I	1816.00		NIST
I	1801.00		NIST
Tboil	518.17	K	Relay (1.0) Calculated Property
Tc	719.66	K	Relay (1.0) Calculated Property
Tfus	263.64	K	Relay (1.0) Calculated Property
Vc	0.593	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[389.56; 473.26]	J/mol×K	[558.18; 770.55]
Cp,gas	389.56	J/mol×K	558.18	Joback Calculated Property
Cp,gas	405.90	J/mol×K	593.58	Joback Calculated Property
Cp,gas	421.25	J/mol×K	628.97	Joback Calculated Property
Cp,gas	435.64	J/mol×K	664.37	Joback Calculated Property
Cp,gas	449.08	J/mol×K	699.76	Joback Calculated Property
Cp,gas	461.61	J/mol×K	735.16	Joback Calculated Property
Cp,gas	473.26	J/mol×K	770.55	Joback Calculated Property
η	[0.0001483; 0.0071691]	Pa×s	[263.75; 558.18]
η	0.0071691	Pa×s	263.75	Joback Calculated Property
η	0.0022625	Pa×s	312.82	Joback Calculated Property
η	0.0009762	Pa×s	361.89	Joback Calculated Property
η	0.0005148	Pa×s	410.96	Joback Calculated Property
η	0.0003112	Pa×s	460.04	Joback Calculated Property
η	0.0002073	Pa×s	509.11	Joback Calculated Property
η	0.0001483	Pa×s	558.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-methylbut-2-yl ester.

Sources

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

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