Chemical Properties of Iron, (1,3-butadiene)tricarbonyl- (CAS 12078-32-9)

InChI

InChI=1S/C4H6.3CO.Fe/c1-3-4-2;3*1-2;/h3-4H,1-2H2;;;;

InChI Key

NBFCJULAAWWTBL-UHFFFAOYSA-N

Formula

C7H6FeO3

SMILES

C=CC=C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]

Molecular Weight¹

193.97

CAS

12078-32-9

Other Names

• Iron, («eta»4-1,3-butadiene)tricarbonyl-
• (1,3-Butadiene)tricarbonyl iron
• Butadiene iron tricarbonyl
• Butadiene tricarbonyl iron
• Tricarbonyl(1,3-butadiene)iron
• Tricarbonylbutadiene iron
• (CH2=CHCH=CH2)(CO)3Fe
• 1,3-Butadiene iron tricarbonyl
• («eta»4-1,3-Butadiene)tricarbonyliron
• NSC 58462
• («eta»-1,3-butadiene)tricarbonyliron

• ω : Acentric Factor.
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• P_c : Critical 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	-0.4374		Relay (1.0) Calculated Property
EA	0.90	eV	NIST
ΔfG°	15.09	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-358.80 ± 7.10	kJ/mol	NIST
ΔfH°liquid	-407.80 ± 5.70	kJ/mol	NIST
ΔvapH°	49.00 ± 4.20	kJ/mol	NIST
IE	[8.00; 8.23]	eV
IE	8.00	eV	NIST
IE	8.04	eV	NIST
IE	8.16	eV	NIST
IE	8.22	eV	NIST
IE	8.16	eV	NIST
IE	8.23	eV	NIST
log10WS	-1.45		Relay (1.0) Calculated Property
Pc	2072.85	kPa	Relay (1.0-beta) Calculated Property
Tboil	410.40	K	Relay (1.0) Calculated Property
Tc	297.17	K	Relay (1.0) Calculated Property
Tfus	317.55	K	Relay (1.0) Calculated Property
Vc	0.154	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Iron, (1,3-butadiene)tricarbonyl-.

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.
• NIST Webbook

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