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

• ω : Acentric Factor.
• 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).
• 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 : 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	0.4081		Relay (1.0) Calculated Property
ΔfG°	-299.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-537.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.84	kJ/mol	Joback Calculated Property
ΔvapH°	43.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.78	eV	Relay (1.0) Calculated Property
log10WS	-1.12		Relay (1.0) Calculated Property
logPoct/wat	1.738		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2871.95	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	776.00		NIST
Inp	777.00		NIST
Inp	717.00		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	986.00		NIST
I	Outlier 928.00		NIST
I	967.00		NIST
Tboil	391.50	K	NIST
Tc	570.31	K	Relay (1.0) Calculated Property
Tfus	206.93	K	Relay (1.0) Calculated Property
Vc	0.451	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[235.84; 303.48]	J/mol×K	[414.75; 598.81]
Cp,gas	235.84	J/mol×K	414.75	Joback Calculated Property
Cp,gas	248.56	J/mol×K	445.43	Joback Calculated Property
Cp,gas	260.68	J/mol×K	476.10	Joback Calculated Property
Cp,gas	272.21	J/mol×K	506.78	Joback Calculated Property
Cp,gas	283.18	J/mol×K	537.46	Joback Calculated Property
Cp,gas	293.60	J/mol×K	568.14	Joback Calculated Property
Cp,gas	303.48	J/mol×K	598.81	Joback Calculated Property
η	[0.0002720; 0.0103557]	Pa×s	[213.40; 414.75]
η	0.0103557	Pa×s	213.40	Joback Calculated Property
η	0.0037390	Pa×s	246.96	Joback Calculated Property
η	0.0017226	Pa×s	280.52	Joback Calculated Property
η	0.0009366	Pa×s	314.07	Joback Calculated Property
η	0.0005728	Pa×s	347.63	Joback Calculated Property
η	0.0003820	Pa×s	381.19	Joback Calculated Property
η	0.0002720	Pa×s	414.75	Joback Calculated Property

Similar Compounds

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

Sources

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

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