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-dimethylbutanal
• 3,3-dimethylbutyraldehyde

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	6.17	kJ/mol	Joback Calculated Property
ΔvapH°	37.42	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	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
I	[968.60; 988.30]
I	988.30		NIST
I	968.60		NIST
I	974.80		NIST
I	981.40		NIST
I	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	562.22	K	Relay (1.0) Calculated Property
Tfus	239.97	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[180.97; 239.82]	J/mol×K	[382.11; 566.17]
Cp,gas	180.97	J/mol×K	382.11	Joback Calculated Property
Cp,gas	192.15	J/mol×K	412.79	Joback Calculated Property
Cp,gas	202.74	J/mol×K	443.46	Joback Calculated Property
Cp,gas	212.79	J/mol×K	474.14	Joback Calculated Property
Cp,gas	222.30	J/mol×K	504.82	Joback Calculated Property
Cp,gas	231.30	J/mol×K	535.49	Joback Calculated Property
Cp,gas	239.82	J/mol×K	566.17	Joback Calculated Property
η	[0.0003588; 0.0076524]	Pa×s	[201.80; 382.11]
η	0.0076524	Pa×s	201.80	Joback Calculated Property
η	0.0033020	Pa×s	231.85	Joback Calculated Property
η	0.0017279	Pa×s	261.90	Joback Calculated Property
η	0.0010332	Pa×s	291.96	Joback Calculated Property
η	0.0006800	Pa×s	322.01	Joback Calculated Property
η	0.0004807	Pa×s	352.06	Joback Calculated Property
η	0.0003588	Pa×s	382.11	Joback 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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