Chemical Properties of Butanoic acid, 3,3-dimethyl- (CAS 1070-83-3)

InChI

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

InChI Key

MLMQPDHYNJCQAO-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

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

Molecular Weight¹

116.16

CAS

1070-83-3

Other Names

• (CH3)3CCH2COOH
• 3,3-Dimethyl-n-butyric acid
• 3,3-Dimethylbutanoic acid
• 3,3-Dimethylbutyric acid
• Butyric acid, 3,3-dimethyl-
• t-Butylacetic acid
• tert-Butylacetic acid

• 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).
• 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	0.6180		Relay (1.0) Calculated Property
ΔfG°	-341.43	kJ/mol	Joback Calculated Property
ΔfH°gas	-540.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.03	kJ/mol	Joback Calculated Property
ΔvapH°	64.00 ± 0.90	kJ/mol	NIST
IE	9.83	eV	Relay (1.0) Calculated Property
log10WS	-0.63		Relay (1.0) Calculated Property
logPoct/wat	1.507		Crippen Calculated Property
McVol	102.840	ml/mol	McGowan Calculated Property
Pc	3517.91	kPa	Joback Calculated Property
Tboil	[460.70; 463.20]	K
Tboil	460.70	K	NIST
Tboil	463.20	K	NIST
Tc	635.13	K	Relay (1.0) Calculated Property
Tfus	280.00 ± 2.00	K	NIST
Vc	0.367	m3/kmol	Relay (1.0) Calculated Property

Temperature 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	[0.0047848; 0.0002986]	Pa×s	[280.00; 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.			280.00
Temperature range, max.			476.27
η	0.0047848	Pa×s	280.00	Calculated Property
η	0.0029418	Pa×s	301.81	Calculated Property
η	0.0019312	Pa×s	323.62	Calculated Property
η	0.0013370	Pa×s	345.42	Calculated Property
η	0.0009670	Pa×s	367.23	Calculated Property
η	0.0007252	Pa×s	389.04	Calculated Property
η	0.0005607	Pa×s	410.85	Calculated Property
η	0.0004450	Pa×s	432.66	Calculated Property
η	0.0003610	Pa×s	454.46	Calculated Property
η	0.0002986	Pa×s	476.27	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[351.23; 486.66]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57473e+01
Coefficient B			-4.34913e+03
Coefficient C			-6.99060e+01
Temperature range, min.			351.23
Temperature range, max.			486.66
Pvap	1.33	kPa	351.23	Calculated Property
Pvap	2.92	kPa	366.28	Calculated Property
Pvap	5.94	kPa	381.33	Calculated Property
Pvap	11.31	kPa	396.37	Calculated Property
Pvap	20.34	kPa	411.42	Calculated Property
Pvap	34.81	kPa	426.47	Calculated Property
Pvap	57.04	kPa	441.52	Calculated Property
Pvap	89.95	kPa	456.56	Calculated Property
Pvap	137.09	kPa	471.61	Calculated Property
Pvap	202.66	kPa	486.66	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 3,3-dimethyl-.

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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