Chemical Properties of Aspirin methyl ester (CAS 580-02-9)

InChI

InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3

InChI Key

ONWPLBKWMAUFGZ-UHFFFAOYSA-N

Formula

C10H10O4

SMILES

COC(=O)c1ccccc1OC(C)=O

Molecular Weight¹

194.18

CAS

580-02-9

Other Names

• Acetylsalicylic acid methyl ester
• Benzoic acid, 2-(acetyloxy)-, methyl ester
• Methyl 2-(acetyloxy)benzoate
• Methyl O-acetylsalicylate
• Methyl acetylsalicylate
• Methyl aspirin
• Methyl o-acetoxybenzoate
• Methyl rhodin
• Methyl salicylate, O-acetyl-
• Methylrhodine
• NSC 403847
• O-Acetyl methyl salicylate
• Salicylic acid acetate, methyl ester
• Salicylic acid, methyl ester, acetate

• ω : Acentric Factor.
• 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).
• 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.
• 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	0.6038		Relay (1.0) Calculated Property
ΔfH°gas	-621.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.05	kJ/mol	Joback Calculated Property
ΔvapH°	72.49	kJ/mol	Relay (1.0) Calculated Property
IE	8.64	eV	Relay (1.0) Calculated Property
log10WS	-2.30		Relay (1.0) Calculated Property
logPoct/wat	1.398		Crippen Calculated Property
McVol	142.880	ml/mol	McGowan Calculated Property
Pc	2915.53	kPa	Joback Calculated Property
Inp	[1454.00; 1454.00]
Inp	1454.00		NIST
Inp	1454.00		NIST
Tboil	538.44	K	Relay (1.0) Calculated Property
Tc	747.66	K	Relay (1.0) Calculated Property
Tfus	274.30	K	Relay (1.0) Calculated Property
Vc	0.531	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[332.72; 395.80]	J/mol×K	[576.50; 791.05]
Cp,gas	332.72	J/mol×K	576.50	Joback Calculated Property
Cp,gas	345.19	J/mol×K	612.26	Joback Calculated Property
Cp,gas	356.88	J/mol×K	648.02	Joback Calculated Property
Cp,gas	367.79	J/mol×K	683.78	Joback Calculated Property
Cp,gas	377.91	J/mol×K	719.54	Joback Calculated Property
Cp,gas	387.25	J/mol×K	755.29	Joback Calculated Property
Cp,gas	395.80	J/mol×K	791.05	Joback Calculated Property
η	[0.0001516; 0.0022172]	Pa×s	[326.06; 576.50]
η	0.0022172	Pa×s	326.06	Joback Calculated Property
η	0.0011001	Pa×s	367.80	Joback Calculated Property
η	0.0006296	Pa×s	409.54	Joback Calculated Property
η	0.0003996	Pa×s	451.28	Joback Calculated Property
η	0.0002739	Pa×s	493.02	Joback Calculated Property
η	0.0001991	Pa×s	534.76	Joback Calculated Property
η	0.0001516	Pa×s	576.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to Aspirin methyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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