Chemical Properties of Benzoic acid, 2-hydroxy-, pentyl ester (CAS 2050-08-0)

InChI

InChI=1S/C12H16O3/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8,13H,2-3,6,9H2,1H3

InChI Key

RANVDUNFZBMTBK-UHFFFAOYSA-N

Formula

C12H16O3

SMILES

CCCCCOC(=O)c1ccccc1O

Molecular Weight¹

208.25

CAS

2050-08-0

Other Names

• Salicylic acid, pentyl ester
• Amyl salicylate
• Pentyl salicylate
• Amylester kyseliny salicylove
• N-Amyl salicylate
• Salicylic acid, amyl ester

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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°	-225.97	kJ/mol	Joback Calculated Property
ΔfH°gas	-476.59	kJ/mol	Joback Calculated Property
ΔfusH°	29.45	kJ/mol	Joback Calculated Property
ΔvapH°	66.75	kJ/mol	Joback Calculated Property
log10WS	-2.94		Crippen Calculated Property
logPoct/wat	2.739		Crippen Calculated Property
McVol	169.490	ml/mol	McGowan Calculated Property
Pc	2940.89	kPa	Joback Calculated Property
Inp	[1507.00; 1579.00]
Inp	1552.00		NIST
Inp	1552.00		NIST
Inp	1574.00		NIST
Inp	1579.00		NIST
Inp	1535.00		NIST
Inp	Outlier 1507.00		NIST
Inp	1543.00		NIST
Inp	1557.00		NIST
Inp	1535.00		NIST
I	[2055.00; 2097.00]
I	2097.00		NIST
I	2093.00		NIST
I	2077.00		NIST
I	2055.00		NIST
I	2066.00		NIST
I	2077.00		NIST
Tboil	657.55	K	Joback Calculated Property
Tc	873.24	K	Joback Calculated Property
Tfus	435.30	K	Joback Calculated Property
Vc	0.590	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[448.08; 518.02]	J/mol×K	[657.55; 873.24]
Cp,gas	448.08	J/mol×K	657.55	Joback Calculated Property
Cp,gas	461.57	J/mol×K	693.50	Joback Calculated Property
Cp,gas	474.24	J/mol×K	729.45	Joback Calculated Property
Cp,gas	486.16	J/mol×K	765.40	Joback Calculated Property
Cp,gas	497.38	J/mol×K	801.34	Joback Calculated Property
Cp,gas	507.98	J/mol×K	837.29	Joback Calculated Property
Cp,gas	518.02	J/mol×K	873.24	Joback Calculated Property
η	[0.0000206; 0.0006064]	Pa×s	[435.30; 657.55]
η	0.0006064	Pa×s	435.30	Joback Calculated Property
η	0.0002767	Pa×s	472.34	Joback Calculated Property
η	0.0001415	Pa×s	509.38	Joback Calculated Property
η	0.0000793	Pa×s	546.42	Joback Calculated Property
η	0.0000478	Pa×s	583.47	Joback Calculated Property
η	0.0000306	Pa×s	620.51	Joback Calculated Property
η	0.0000206	Pa×s	657.55	Joback Calculated Property
ΔvapH	66.50	kJ/mol	471.00	NIST

Similar Compounds

Find more compounds similar to Benzoic acid, 2-hydroxy-, pentyl 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.