Chemical Properties of Propanoic acid, 2,2-dimethyl-, heptyl ester (CAS 17660-61-6)

InChI

InChI=1S/C12H24O2/c1-5-6-7-8-9-10-14-11(13)12(2,3)4/h5-10H2,1-4H3

InChI Key

VJQPQMJCZDBCEQ-UHFFFAOYSA-N

Formula

C12H24O2

SMILES

CCCCCCCOC(=O)C(C)(C)C

Molecular Weight¹

200.32

CAS

17660-61-6

Other Names

• Heptyl pivalate

• 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.
• 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	0.6173		Relay (1.0) Calculated Property
ΔfH°gas	-615.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.79	kJ/mol	Joback Calculated Property
ΔvapH°	60.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	-3.90		Relay (1.0) Calculated Property
logPoct/wat	3.546		Crippen Calculated Property
McVol	187.380	ml/mol	McGowan Calculated Property
Pc	1816.95	kPa	Joback Calculated Property
Inp	[1263.00; 1263.00]
Inp	1263.00		NIST
Inp	1263.00		NIST
I	[1428.00; 1428.00]
I	1428.00		NIST
I	1428.00		NIST
Tboil	482.88	K	Relay (1.0) Calculated Property
Tc	667.22	K	Relay (1.0) Calculated Property
Tfus	211.12	K	Relay (1.0) Calculated Property
Vc	0.726	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	[459.72; 549.82]	J/mol×K	[529.15; 705.26]
Cp,gas	459.72	J/mol×K	529.15	Joback Calculated Property
Cp,gas	476.65	J/mol×K	558.50	Joback Calculated Property
Cp,gas	492.78	J/mol×K	587.85	Joback Calculated Property
Cp,gas	508.15	J/mol×K	617.20	Joback Calculated Property
Cp,gas	522.76	J/mol×K	646.55	Joback Calculated Property
Cp,gas	536.64	J/mol×K	675.91	Joback Calculated Property
Cp,gas	549.82	J/mol×K	705.26	Joback Calculated Property
η	[0.0001636; 0.0070481]	Pa×s	[269.75; 529.15]
η	0.0070481	Pa×s	269.75	Joback Calculated Property
η	0.0024411	Pa×s	312.98	Joback Calculated Property
η	0.0010936	Pa×s	356.22	Joback Calculated Property
η	0.0005830	Pa×s	399.45	Joback Calculated Property
η	0.0003514	Pa×s	442.68	Joback Calculated Property
η	0.0002318	Pa×s	485.92	Joback Calculated Property
η	0.0001636	Pa×s	529.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2,2-dimethyl-, heptyl ester.

Sources

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

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