Chemical Properties of 1-Propanol, 2,2-dimethyl-, acetate (CAS 926-41-0)

InChI

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

InChI Key

QLNYTCSELYEEPV-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CC(=O)OCC(C)(C)C

Molecular Weight¹

130.19

CAS

926-41-0

Other Names

• 2,2-Dimethyl-1-propanol acetate
• 2,2-Dimethylpropyl acetate
• 2,2-Dimethylpropyl ethanoate
• Acetic acid, neopentyl ester
• Neopentyl acetate
• Neopentyl alcohol, acetate

• 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).
• 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).
• P_vap : Vapor 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	0.4193		Relay (1.0) Calculated Property
ΔfG°	-299.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-536.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.84	kJ/mol	Joback Calculated Property
ΔvapH°	44.55	kJ/mol	Relay (1.0) Calculated Property
IE	9.82	eV	Relay (1.0) Calculated Property
log10WS	-1.61		Relay (1.0) Calculated Property
logPoct/wat	1.596		Crippen Calculated Property
McVol	116.930	ml/mol	McGowan Calculated Property
Pc	2871.95	kPa	Joback Calculated Property
Inp	[810.90; 816.00]
Inp	816.00		NIST
Inp	810.90		NIST
Inp	816.00		NIST
Tboil	401.53	K	Relay (1.0) Calculated Property
Tc	577.58	K	Relay (1.0) Calculated Property
Tfus	243.77	K	Relay (1.0) Calculated Property
Vc	0.437	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[168.86; 390.04]	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			-2.53900e+00
Coefficient B			7.39880e-01
Coefficient C			-4.34200e-04
Coefficient D			8.69000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	168.86	J/mol×K	273.00	Calculated Property
Cp,gas	208.72	J/mol×K	353.78	Calculated Property
Cp,gas	244.12	J/mol×K	434.56	Calculated Property
Cp,gas	275.33	J/mol×K	515.33	Calculated Property
Cp,gas	302.63	J/mol×K	596.11	Calculated Property
Cp,gas	326.29	J/mol×K	676.89	Calculated Property
Cp,gas	346.58	J/mol×K	757.67	Calculated Property
Cp,gas	363.79	J/mol×K	838.44	Calculated Property
Cp,gas	378.19	J/mol×K	919.22	Calculated Property
Cp,gas	390.04	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0103557; 0.0002612]	Pa×s	[213.40; 419.17]	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			-1.20670e+01
Coefficient B			1.59982e+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.			213.40
Temperature range, max.			419.17
η	0.0103557	Pa×s	213.40	Calculated Property
η	0.0050132	Pa×s	236.26	Calculated Property
η	0.0027583	Pa×s	259.13	Calculated Property
η	0.0016721	Pa×s	281.99	Calculated Property
η	0.0010926	Pa×s	304.85	Calculated Property
η	0.0007576	Pa×s	327.72	Calculated Property
η	0.0005511	Pa×s	350.58	Calculated Property
η	0.0004167	Pa×s	373.44	Calculated Property
η	0.0003255	Pa×s	396.31	Calculated Property
η	0.0002612	Pa×s	419.17	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[300.02; 442.83]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.40131e+01
Coefficient B			-3.39501e+03
Coefficient C			-5.26700e+01
Temperature range, min.			300.02
Temperature range, max.			442.83
Pvap	1.33	kPa	300.02	Calculated Property
Pvap	3.05	kPa	315.89	Calculated Property
Pvap	6.35	kPa	331.76	Calculated Property
Pvap	12.22	kPa	347.62	Calculated Property
Pvap	21.99	kPa	363.49	Calculated Property
Pvap	37.37	kPa	379.36	Calculated Property
Pvap	60.48	kPa	395.23	Calculated Property
Pvap	93.79	kPa	411.09	Calculated Property
Pvap	140.14	kPa	426.96	Calculated Property
Pvap	202.66	kPa	442.83	Calculated Property

Similar Compounds

Find more compounds similar to 1-Propanol, 2,2-dimethyl-, acetate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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