Chemical Properties of Butanal, 3,3-dimethyl- (CAS 2987-16-8)

InChI

InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3

InChI Key

LTNUSYNQZJZUSY-UHFFFAOYSA-N

Formula

C6H12O

SMILES

CC(C)(C)CC=O

Molecular Weight¹

100.16

CAS

2987-16-8

Other Names

• 3,3-dimethylbutyraldehyde
• 3,3-Dimethylbutanal

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	6.17	kJ/mol	Joback Calculated Property
ΔvapH°	39.32	kJ/mol	Relay (1.0) Calculated Property
IE	9.61 ± 0.01	eV	NIST
logPoct/wat	1.621		Crippen Calculated Property
McVol	96.970	ml/mol	McGowan Calculated Property
Inp	[687.24; 697.02]
Inp	689.00		NIST
Inp	697.02		NIST
Inp	687.24		NIST
Inp	689.09		NIST
Inp	691.42		NIST
Inp	694.01		NIST
Inp	697.00		NIST
Inp	689.00		NIST
Inp	691.00		NIST
Inp	694.00		NIST
Inp	689.00		NIST
Inp	689.00		NIST
Inp	689.00		NIST
Ip	[968.60; 988.30]
Ip	988.30		NIST
Ip	968.60		NIST
Ip	974.80		NIST
Ip	981.40		NIST
Ip	969.00		NIST
Tboil	[375.90; 380.15]	K
Tboil	375.90 ± 2.00	K	NIST
Tboil	376.00 ± 4.00	K	NIST
Tboil	380.15 ± 3.00	K	NIST
Tc	571.54	K	Relay (1.0) Calculated Property
Tfus	227.65	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[136.22; 321.12]	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			-1.56390e+01
Coefficient B			6.74160e-01
Coefficient C			-4.67400e-04
Coefficient D			1.30000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	136.22	J/mol×K	273.00	Calculated Property
Cp,gas	170.12	J/mol×K	353.78	Calculated Property
Cp,gas	199.73	J/mol×K	434.56	Calculated Property
Cp,gas	225.44	J/mol×K	515.33	Calculated Property
Cp,gas	247.68	J/mol×K	596.11	Calculated Property
Cp,gas	266.86	J/mol×K	676.89	Calculated Property
Cp,gas	283.38	J/mol×K	757.67	Calculated Property
Cp,gas	297.65	J/mol×K	838.44	Calculated Property
Cp,gas	310.10	J/mol×K	919.22	Calculated Property
Cp,gas	321.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0076524; 0.0003168]	Pa×s	[201.80; 396.53]	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			-1.13572e+01
Coefficient B			1.30857e+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.			201.80
Temperature range, max.			396.53
η	0.0076524	Pa×s	201.80	Calculated Property
η	0.0040841	Pa×s	223.44	Calculated Property
η	0.0024353	Pa×s	245.07	Calculated Property
η	0.0015792	Pa×s	266.71	Calculated Property
η	0.0010928	Pa×s	288.35	Calculated Property
η	0.0007961	Pa×s	309.98	Calculated Property
η	0.0006044	Pa×s	331.62	Calculated Property
η	0.0004747	Pa×s	353.25	Calculated Property
η	0.0003833	Pa×s	374.89	Calculated Property
η	0.0003168	Pa×s	396.53	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[289.66; 415.39]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.49724e+01
Coefficient B			-3.55037e+03
Coefficient C			-4.78880e+01
Temperature range, min.			289.66
Temperature range, max.			415.39
Pvap	1.33	kPa	289.66	Calculated Property
Pvap	2.97	kPa	303.63	Calculated Property
Pvap	6.10	kPa	317.60	Calculated Property
Pvap	11.67	kPa	331.57	Calculated Property
Pvap	21.00	kPa	345.54	Calculated Property
Pvap	35.84	kPa	359.51	Calculated Property
Pvap	58.44	kPa	373.48	Calculated Property
Pvap	91.53	kPa	387.45	Calculated Property
Pvap	138.35	kPa	401.42	Calculated Property
Pvap	202.67	kPa	415.39	Calculated Property

Similar Compounds

Find more compounds similar to Butanal, 3,3-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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