Chemical Properties of Butyric acid, neopentyl ester (CAS 2050-00-2)

InChI

InChI=1S/C9H18O2/c1-5-7-8(10)11-9(3,4)6-2/h5-7H2,1-4H3

InChI Key

VTZSXMMBJHMLEE-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCC(=O)OC(C)(C)CC

Molecular Weight¹

158.24

CAS

2050-00-2

Other Names

• 1,1-dimethylpropyl butanoate
• UN 2620
• butanoic acid, 1,1-dimethylpropyl ester
• tert-Amyl butyrate
• tert-pentyl butyrate

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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).
• P_vap : Vapor 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	0.4958		Relay (1.0) Calculated Property
ΔcH°liquid	-5489.28 ± 0.98	kJ/mol	NIST
ΔfH°gas	-574.00 ± 1.10	kJ/mol	NIST
ΔfH°liquid	-624.80 ± 1.00	kJ/mol	NIST
ΔfusH°	16.02	kJ/mol	Joback Calculated Property
ΔvapH°	[48.90; 50.84]	kJ/mol
ΔvapH°	50.30 ± 0.20	kJ/mol	NIST
ΔvapH°	48.90	kJ/mol	NIST
ΔvapH°	50.84 ± 0.57	kJ/mol	NIST
ΔvapH°	50.80	kJ/mol	NIST
ΔvapH°	50.80 ± 0.60	kJ/mol	NIST
IE	9.62	eV	Relay (1.0) Calculated Property
log10WS	-2.11		Relay (1.0) Calculated Property
logPoct/wat	2.518		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2361.07	kPa	Joback Calculated Property
Inp	[955.00; 977.00]
Inp	963.00		NIST
Inp	955.00		NIST
Inp	977.00		NIST
Inp	977.00		NIST
Inp	972.00		NIST
Inp	963.00		NIST
I	[1157.00; 1178.00]
I	1178.00		NIST
I	1163.00		NIST
I	1157.00		NIST
Tboil	425.56	K	Relay (1.0) Calculated Property
Tc	622.64	K	Relay (1.0) Calculated Property
Tfus	191.14	K	Relay (1.0) Calculated Property
Vc	0.549	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
Pvap	[0.05; 0.59]	kPa	[274.50; 309.50]
Pvap	0.05	kPa	274.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.06	kPa	276.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.07	kPa	278.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.07	kPa	278.60	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.08	kPa	280.60	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.09	kPa	282.60	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.10	kPa	283.30	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.11	kPa	285.60	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.15	kPa	288.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.14	kPa	288.70	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.18	kPa	291.70	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.20	kPa	293.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.22	kPa	294.80	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.27	kPa	297.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.29	kPa	298.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.33	kPa	300.40	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.41	kPa	303.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.40	kPa	303.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.49	kPa	306.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.56	kPa	308.20	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
Pvap	0.59	kPa	309.50	Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[211.28; 493.22]	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			-4.35700e+00
Coefficient B			9.29880e-01
Coefficient C			-5.43000e-04
Coefficient D			1.10700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	211.28	J/mol×K	273.00	Calculated Property
Cp,gas	261.55	J/mol×K	353.78	Calculated Property
Cp,gas	306.27	J/mol×K	434.56	Calculated Property
Cp,gas	345.79	J/mol×K	515.33	Calculated Property
Cp,gas	380.45	J/mol×K	596.11	Calculated Property
Cp,gas	410.61	J/mol×K	676.89	Calculated Property
Cp,gas	436.62	J/mol×K	757.67	Calculated Property
Cp,gas	458.82	J/mol×K	838.44	Calculated Property
Cp,gas	477.57	J/mol×K	919.22	Calculated Property
Cp,gas	493.22	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0091767; 0.0002515]	Pa×s	[235.94; 449.07]	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			-1.22699e+01
Coefficient B			1.78814e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			235.94
Temperature range, max.			449.07
η	0.0091767	Pa×s	235.94	Calculated Property
η	0.0045969	Pa×s	259.62	Calculated Property
η	0.0025848	Pa×s	283.30	Calculated Property
η	0.0015884	Pa×s	306.98	Calculated Property
η	0.0010467	Pa×s	330.66	Calculated Property
η	0.0007292	Pa×s	354.35	Calculated Property
η	0.0005316	Pa×s	378.03	Calculated Property
η	0.0004022	Pa×s	401.71	Calculated Property
η	0.0003139	Pa×s	425.39	Calculated Property
η	0.0002515	Pa×s	449.07	Calculated Property

Similar Compounds

Find more compounds similar to Butyric acid, neopentyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Transpiration method: Vapor pressures and enthalpies of vaporization of some low-boiling esters
• Joback Method
• McGowan Method
• NIST Webbook

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