Chemical Properties of Isoamyl salicylate (CAS 87-20-7)

InChI

InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3

InChI Key

PMGCQNGBLMMXEW-UHFFFAOYSA-N

Formula

C12H16O3

SMILES

CC(C)CCOC(=O)c1ccccc1O

Molecular Weight¹

208.25

CAS

87-20-7

Other Names

• 3-Methylbutyl 2-hydroxybenzoate
• 3-methylbutyl salicylate
• 34377-38-3
• Benzoic acid, 2-hydroxy-, 3-methylbutyl ester
• Benzoic acid, o-hydroxy, 3-methylbutyl ester
• Isoamyl o-hydroxybenzoate
• Isoamylester kyseliny salicylove
• Isopentyl salicylate
• Isopentyl-2-hydroxyphenyl methanoate
• NSC 7952
• Orchidee
• Salicylic acid, 3-methylbutyl ester
• Salicylic acid, isopentyl ester
• Sanfoin

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical 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	-556.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.51	kJ/mol	Joback Calculated Property
ΔvapH°	73.35	kJ/mol	Relay (1.0) Calculated Property
IE	8.41	eV	Relay (1.0) Calculated Property
log10WS	-3.16		Aq. Solubility Prediction
logPoct/wat	2.595		Crippen Calculated Property
McVol	169.490	ml/mol	McGowan Calculated Property
Pc	2838.39	kPa	Joback Calculated Property
Inp	[1505.70; 1556.00]
Inp	1515.00		NIST
Inp	1515.40		NIST
Inp	Outlier 1556.00		NIST
Inp	1534.00		NIST
Inp	1505.70		NIST
Inp	1506.70		NIST
Inp	1535.00		NIST
Inp	1538.00		NIST
Inp	1542.00		NIST
Inp	1506.00		NIST
Inp	1509.00		NIST
Inp	1528.00		NIST
Inp	1528.00		NIST
Ip	[2021.00; 2037.10]
Ip	2032.90		NIST
Ip	2037.10		NIST
Ip	2035.00		NIST
Ip	2024.00		NIST
Ip	2021.00		NIST
Ip	2021.00		NIST
Tboil	550.94	K	Relay (1.0) Calculated Property
Tc	772.76	K	Relay (1.0) Calculated Property
Tfus	263.80	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[235.70; 550.96]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.71180e+01
Coefficient B			1.17064e+00
Coefficient C			-8.25160e-04
Coefficient D			2.32600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	235.70	J/mol×K	273.00	Calculated Property
Cp,gas	294.05	J/mol×K	353.78	Calculated Property
Cp,gas	344.86	J/mol×K	434.56	Calculated Property
Cp,gas	388.85	J/mol×K	515.33	Calculated Property
Cp,gas	426.77	J/mol×K	596.11	Calculated Property
Cp,gas	459.34	J/mol×K	676.89	Calculated Property
Cp,gas	487.31	J/mol×K	757.67	Calculated Property
Cp,gas	511.42	J/mol×K	838.44	Calculated Property
Cp,gas	532.39	J/mol×K	919.22	Calculated Property
Cp,gas	550.96	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015467; 0.0000298]	Pa×s	[390.47; 600.04]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.77762e+01
Coefficient B			4.41410e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			390.47
Temperature range, max.			600.04
η	0.0015467	Pa×s	390.47	Calculated Property
η	0.0008187	Pa×s	413.76	Calculated Property
η	0.0004637	Pa×s	437.04	Calculated Property
η	0.0002782	Pa×s	460.33	Calculated Property
η	0.0001753	Pa×s	483.61	Calculated Property
η	0.0001153	Pa×s	506.90	Calculated Property
η	0.0000786	Pa×s	530.18	Calculated Property
η	0.0000554	Pa×s	553.47	Calculated Property
η	0.0000402	Pa×s	576.75	Calculated Property
η	0.0000298	Pa×s	600.04	Calculated Property

Similar Compounds

Find more compounds similar to Isoamyl salicylate.

Sources

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

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