2H-Azepin-2-one, hexahydro-1-methyl- (CAS 2556-73-2)

InChI

InChI=1S/C7H13NO/c1-8-6-4-2-3-5-7(8)9/h2-6H2,1H3

InChI Key

ZWXPDGCFMMFNRW-UHFFFAOYSA-N

Formula

C7H13NO

SMILES

CN1CCCCCC1=O

Molecular Weight¹

127.18

CAS

2556-73-2

Other Names

1-methylazacycloheptan-2-one
1-methylcaprolactam
1-methylhexahydro-2H-azepin-2-one
2H-Azepin-2-one, hexahydro-N-methyl-
Hexahydro-1-methyl-2H-azepin-2-one
N-Methyl-e-caprolactam
N-Methyl-«epsilon»-caprolactam
N-methyl-.epsilon.-caprolactam
N-methylcaprolactam
NSC 68794
«epsilon»-Caprolactam, N-methyl-

ω : Acentric Factor.
Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
Δ_fH°_gas : Enthalpy of formation 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_boilr : Boiling point at reduced pressure (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.

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Physical Properties

Property	Value	Unit	Source
ω	0.3728		Relay (1.0) Calculated Property
Δ_cH°_liquid	[-4305.80; -4304.10]	kJ/mol
Δ_cH°_liquid	-4305.80 ± 0.40	kJ/mol	NIST
Δ_cH°_liquid	-4304.10	kJ/mol	NIST
Δ_fG°	-0.50	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-256.16	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	57.87	kJ/mol	Relay (1.0) Calculated Property
IE	[8.73; 9.00]	eV
IE	9.00 ± 0.05	eV	NIST
IE	8.73	eV	NIST
log₁₀WS	0.61		Relay (1.0) Calculated Property
logP_oct/wat	1.019		Crippen Calculated Property
McVol	110.180	ml/mol	McGowan Calculated Property
P_c	3810.56	kPa	Relay (1.0-beta) Calculated Property
T_boil	514.63	K	Relay (1.0) Calculated Property
T_c	736.28	K	Relay (1.0) Calculated Property
T_fus	288.50	K	Relay (1.0) Calculated Property
V_c	0.387	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Δ_vapH	49.40	kJ/mol	370.00	NIST
P_vap	[4.02; 101.40]	kPa	[402.95; 510.60]

P_vap	4.02	kPa	402.95	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	4.39	kPa	405.13	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	5.65	kPa	411.63	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	6.53	kPa	415.53	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	7.91	kPa	420.70	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	8.99	kPa	424.29	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	10.38	kPa	428.38	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	11.12	kPa	430.35	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	12.84	kPa	434.66	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	13.60	kPa	436.35	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	16.89	kPa	443.09	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	21.39	kPa	450.68	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	26.82	kPa	458.30	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	30.50	kPa	462.79	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	36.27	kPa	468.95	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	47.69	kPa	479.21	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
P_vap	101.40	kPa	510.60	Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
T_boilr	380.20	K	0.80	NIST

Similar Compounds

Find more compounds similar to 2H-Azepin-2-one, hexahydro-1-methyl-.

Mixtures

Carbon dioxide + 2H-Azepin-2-one, hexahydro-1-methyl-

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
High-Pressure Phase Behavior of CO2 + N-Vinyl Caprolactam and CO2 + N-Methyl Caprolactam Systems
Vapor Pressures of 1-Methyl-2-pyrrolidone, 1-Methyl-azepan-2-one, and 1,2-Epoxy-3-chloropropane
McGowan Method
NIST Webbook

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