Chemical Properties of Butanoic acid, 2,2-dimethyl- (CAS 595-37-9)

InChI

InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)

InChI Key

VUAXHMVRKOTJKP-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

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

Molecular Weight¹

116.16

CAS

595-37-9

Other Names

• 2,2-Dimethylbutanoic acid
• 2,2-Dimethylbutyric acid
• Butyric acid, 2,2-dimethyl-
• «alpha»,«alpha»-Dimethylbutanoic acid
• «alpha»,«alpha»-Dimethylbutyric acid

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-542.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.03	kJ/mol	Joback Calculated Property
ΔvapH°	62.86	kJ/mol	Relay (1.0) Calculated Property
IE	10.11	eV	Relay (1.0) Calculated Property
logPoct/wat	1.507		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Tboil	[400.40; 460.85]	K
Tboil	459.20	K	NIST
Tboil	400.40 ± 1.00	K	NIST
Tboil	400.70 ± 1.50	K	NIST
Tboil	400.40 ± 1.50	K	NIST
Tboil	459.65 ± 2.00	K	NIST
Tboil	459.15 ± 2.00	K	NIST
Tboil	457.65 ± 2.00	K	NIST
Tboil	451.15 ± 2.00	K	NIST
Tboil	454.15 ± 4.00	K	NIST
Tboil	460.85 ± 1.50	K	NIST
Tboil	459.15 ± 2.00	K	NIST
Tboil	460.15 ± 2.00	K	NIST
Tboil	458.65 ± 2.00	K	NIST
Tboil	460.15 ± 2.00	K	NIST
Tboil	457.65 ± 3.00	K	NIST
Tfus	258.15 ± 0.50	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[46.00; 59.40]	kJ/mol	[431.00; 431.00]
ΔvapH	59.40 ± 0.30	kJ/mol	431.00	NIST
ΔvapH	54.60 ± 0.30	kJ/mol	431.00	NIST
ΔvapH	50.00 ± 0.40	kJ/mol	431.00	NIST
ΔvapH	46.00 ± 0.70	kJ/mol	431.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[144.93; 341.12]	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			-2.24390e+01
Coefficient B			7.50460e-01
Coefficient C			-5.47000e-04
Coefficient D			1.60100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	144.93	J/mol×K	273.00	Calculated Property
Cp,gas	181.68	J/mol×K	353.78	Calculated Property
Cp,gas	213.52	J/mol×K	434.56	Calculated Property
Cp,gas	240.94	J/mol×K	515.33	Calculated Property
Cp,gas	264.46	J/mol×K	596.11	Calculated Property
Cp,gas	284.57	J/mol×K	676.89	Calculated Property
Cp,gas	301.78	J/mol×K	757.67	Calculated Property
Cp,gas	316.61	J/mol×K	838.44	Calculated Property
Cp,gas	329.55	J/mol×K	919.22	Calculated Property
Cp,gas	341.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0084589; 0.0002986]	Pa×s	[258.15; 476.27]	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			-1.20740e+01
Coefficient B			1.88488e+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.			258.15
Temperature range, max.			476.27
η	0.0084589	Pa×s	258.15	Calculated Property
η	0.0045202	Pa×s	282.39	Calculated Property
η	0.0026671	Pa×s	306.62	Calculated Property
η	0.0017001	Pa×s	330.86	Calculated Property
η	0.0011524	Pa×s	355.09	Calculated Property
η	0.0008210	Pa×s	379.33	Calculated Property
η	0.0006091	Pa×s	403.56	Calculated Property
η	0.0004675	Pa×s	427.80	Calculated Property
η	0.0003692	Pa×s	452.04	Calculated Property
η	0.0002986	Pa×s	476.27	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[349.84; 473.06]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.67696e+01
Coefficient B			-4.63214e+03
Coefficient C			-6.87940e+01
Temperature range, min.			349.84
Temperature range, max.			473.06
Pvap	1.33	kPa	349.84	Calculated Property
Pvap	2.87	kPa	363.53	Calculated Property
Pvap	5.76	kPa	377.22	Calculated Property
Pvap	10.91	kPa	390.91	Calculated Property
Pvap	19.60	kPa	404.60	Calculated Property
Pvap	33.65	kPa	418.30	Calculated Property
Pvap	55.46	kPa	431.99	Calculated Property
Pvap	88.14	kPa	445.68	Calculated Property
Pvap	135.61	kPa	459.37	Calculated Property
Pvap	202.65	kPa	473.06	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 2,2-dimethyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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