Chemical Properties of Benzoic acid, 1-methylpropyl ester (CAS 3306-36-3)

InChI

InChI=1S/C11H14O2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

InChI Key

LSLWNAOQPPLHSW-UHFFFAOYSA-N

Formula

C11H14O2

SMILES

CCC(C)OC(=O)c1ccccc1

Molecular Weight¹

178.23

CAS

3306-36-3

Other Names

• 1-Methylpropyl benzoate
• Sec-butyl benzoate

• 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).
• 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°	-82.21	kJ/mol	Joback Calculated Property
ΔfH°gas	-283.92	kJ/mol	Joback Calculated Property
ΔfusH°	17.55	kJ/mol	Joback Calculated Property
ΔvapH°	51.12	kJ/mol	Joback Calculated Property
log10WS	-3.08		Crippen Calculated Property
logPoct/wat	2.642		Crippen Calculated Property
McVol	149.530	ml/mol	McGowan Calculated Property
Pc	2802.44	kPa	Joback Calculated Property
Inp	[1276.00; 1307.00]
Inp	Outlier 1307.00		NIST
Inp	1276.00		NIST
Inp	1293.00		NIST
Inp	1288.00		NIST
Inp	1293.00		NIST
Inp	1301.00		NIST
Inp	1291.00		NIST
Inp	1280.00		NIST
Inp	1286.00		NIST
Inp	1292.00		NIST
Inp	1297.00		NIST
Inp	1285.00		NIST
Inp	1291.00		NIST
I	[1741.00; 1792.00]
I	1771.00		NIST
I	1766.00		NIST
I	1774.00		NIST
I	1792.00		NIST
I	1741.00		NIST
I	1780.00		NIST
I	1749.00		NIST
I	1762.00		NIST
I	1752.00		NIST
I	1741.00		NIST
Tboil	553.61	K	Joback Calculated Property
Tc	767.42	K	Joback Calculated Property
Tfus	297.31	K	Joback Calculated Property
Vc	0.561	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[346.73; 423.32]	J/mol×K	[553.61; 767.42]
Cp,gas	346.73	J/mol×K	553.61	Joback Calculated Property
Cp,gas	361.56	J/mol×K	589.25	Joback Calculated Property
Cp,gas	375.53	J/mol×K	624.88	Joback Calculated Property
Cp,gas	388.67	J/mol×K	660.52	Joback Calculated Property
Cp,gas	401.00	J/mol×K	696.15	Joback Calculated Property
Cp,gas	412.55	J/mol×K	731.79	Joback Calculated Property
Cp,gas	423.32	J/mol×K	767.42	Joback Calculated Property
η	[0.0001883; 0.0030377]	Pa×s	[297.31; 553.61]
η	0.0030377	Pa×s	297.31	Joback Calculated Property
η	0.0014284	Pa×s	340.03	Joback Calculated Property
η	0.0007949	Pa×s	382.74	Joback Calculated Property
η	0.0004976	Pa×s	425.46	Joback Calculated Property
η	0.0003393	Pa×s	468.18	Joback Calculated Property
η	0.0002466	Pa×s	510.89	Joback Calculated Property
η	0.0001883	Pa×s	553.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 1-methylpropyl ester.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.