Chemical Properties of Benzoic acid, 1-methylethyl ester (CAS 939-48-0)

InChI

InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3

InChI Key

FEXQDZTYJVXMOS-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CC(C)OC(=O)c1ccccc1

Molecular Weight¹

164.20

CAS

939-48-0

Other Names

• Benzoic acid, isopropyl ester
• Isopropyl benzoate
• Isopropylester kyseliny benzoove

• 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°	-90.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-263.28	kJ/mol	Joback Calculated Property
ΔfusH°	14.96	kJ/mol	Joback Calculated Property
ΔvapH°	48.90	kJ/mol	Joback Calculated Property
log10WS	-2.66		Crippen Calculated Property
logPoct/wat	2.252		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Pc	3110.57	kPa	Joback Calculated Property
Inp	[1172.00; 1223.00]
Inp	1223.00		NIST
Inp	1172.00		NIST
Inp	1185.00		NIST
Inp	1192.00		NIST
Inp	1194.00		NIST
Inp	1205.00		NIST
Inp	1217.00		NIST
Inp	1207.20		NIST
Inp	1212.70		NIST
Inp	1223.00		NIST
Inp	1216.70		NIST
Inp	1219.70		NIST
Inp	1191.00		NIST
Inp	1183.00		NIST
Inp	1186.00		NIST
Inp	1189.00		NIST
Inp	1177.00		NIST
Inp	1193.00		NIST
Inp	1223.00		NIST
Inp	1189.00		NIST
Inp	1217.00		NIST
Inp	1219.70		NIST
Inp	1223.00		NIST
Inp	1205.00		NIST
I	[1639.00; 1704.00]
I	1684.00		NIST
I	1676.00		NIST
I	1683.00		NIST
I	1704.00		NIST
I	1690.00		NIST
I	1649.00		NIST
I	1685.00		NIST
I	1660.00		NIST
I	1669.00		NIST
I	1657.00		NIST
I	1639.00		NIST
I	1684.00		NIST
Tboil	[491.00; 491.65]	K
Tboil	491.20	K	NIST
Tboil	491.00	K	NIST
Tboil	491.50 ± 0.50	K	NIST
Tboil	491.65 ± 1.00	K	NIST
Tc	748.19	K	Joback Calculated Property
Tfus	286.04	K	Joback Calculated Property
Vc	0.505	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[300.78; 372.90]	J/mol×K	[530.73; 748.19]
Cp,gas	300.78	J/mol×K	530.73	Joback Calculated Property
Cp,gas	314.76	J/mol×K	566.97	Joback Calculated Property
Cp,gas	327.92	J/mol×K	603.22	Joback Calculated Property
Cp,gas	340.30	J/mol×K	639.46	Joback Calculated Property
Cp,gas	351.91	J/mol×K	675.70	Joback Calculated Property
Cp,gas	362.77	J/mol×K	711.95	Joback Calculated Property
Cp,gas	372.90	J/mol×K	748.19	Joback Calculated Property
η	[0.0002037; 0.0031130]	Pa×s	[286.04; 530.73]
η	0.0031130	Pa×s	286.04	Joback Calculated Property
η	0.0014883	Pa×s	326.82	Joback Calculated Property
η	0.0008382	Pa×s	367.60	Joback Calculated Property
η	0.0005294	Pa×s	408.38	Joback Calculated Property
η	0.0003634	Pa×s	449.17	Joback Calculated Property
η	0.0002656	Pa×s	489.95	Joback Calculated Property
η	0.0002037	Pa×s	530.73	Joback Calculated Property

Similar Compounds

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

Sources

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

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