Chemical Properties of Propanoic acid, 1,1-dimethylethyl ester (CAS 20487-40-5)

InChI

InChI=1S/C7H14O2/c1-5-6(8)9-7(2,3)4/h5H2,1-4H3

InChI Key

JAELLLITIZHOGQ-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CCC(=O)OC(C)(C)C

Molecular Weight¹

130.18

CAS

20487-40-5

Other Names

• Propionic acid, tert-butyl ester
• tert-Butyl propionate
• C2H5C(O)OC(CH3)3
• t-Butyl propanoate
• t-Butyl propionate
• tert-Butyl propanoate
• 1,1-Dimethylethyl propionate
• Propanoic acid, tert-butyl 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).
• 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°	-223.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-441.36	kJ/mol	Joback Calculated Property
ΔfusH°	9.26	kJ/mol	Joback Calculated Property
ΔvapH°	39.04	kJ/mol	Joback Calculated Property
log10WS	-1.73		Crippen Calculated Property
logPoct/wat	1.738		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	3002.44	kPa	Joback Calculated Property
Inp	[717.00; 790.00]
Inp	776.00		NIST
Inp	776.00		NIST
Inp	780.00		NIST
Inp	790.00		NIST
Inp	781.00		NIST
Inp	777.00		NIST
Inp	754.00		NIST
Inp	717.00		NIST
Inp	717.00		NIST
Inp	776.00		NIST
Inp	777.00		NIST
I	[928.00; 998.00]
I	986.00		NIST
I	996.00		NIST
I	958.00		NIST
I	998.00		NIST
I	Outlier 928.00		NIST
I	964.00		NIST
I	964.00		NIST
I	964.00		NIST
I	964.00		NIST
I	967.00		NIST
I	967.00		NIST
I	967.00		NIST
I	Outlier 928.00		NIST
I	967.00		NIST
I	986.00		NIST
Tboil	391.50	K	NIST
Tc	620.42	K	Joback Calculated Property
Tfus	243.23	K	Joback Calculated Property
Vc	0.441	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[241.05; 306.89]	J/mol×K	[432.62; 620.42]
Cp,gas	241.05	J/mol×K	432.62	Joback Calculated Property
Cp,gas	253.38	J/mol×K	463.92	Joback Calculated Property
Cp,gas	265.15	J/mol×K	495.22	Joback Calculated Property
Cp,gas	276.37	J/mol×K	526.52	Joback Calculated Property
Cp,gas	287.06	J/mol×K	557.82	Joback Calculated Property
Cp,gas	297.22	J/mol×K	589.12	Joback Calculated Property
Cp,gas	306.89	J/mol×K	620.42	Joback Calculated Property
η	[0.0002778; 0.0047587]	Pa×s	[243.23; 432.62]
η	0.0047587	Pa×s	243.23	Joback Calculated Property
η	0.0022582	Pa×s	274.80	Joback Calculated Property
η	0.0012495	Pa×s	306.36	Joback Calculated Property
η	0.0007722	Pa×s	337.93	Joback Calculated Property
η	0.0005181	Pa×s	369.49	Joback Calculated Property
η	0.0003702	Pa×s	401.06	Joback Calculated Property
η	0.0002778	Pa×s	432.62	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 1,1-dimethylethyl 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.